RADIATION PRESSURE DETECTION AND DENSITY ESTIMATE FOR 2011 MD
Micheli, Marco; Tholen, David J.; Elliott, Garrett T. E-mail: tholen@ifa.hawaii.edu
2014-06-10
We present our astrometric observations of the small near-Earth object 2011 MD (H ? 28.0), obtained after its very close fly-by to Earth in 2011 June. Our set of observations extends the observational arc to 73 days, and, together with the published astrometry obtained around the Earth fly-by, allows a direct detection of the effect of radiation pressure on the object, with a confidence of 5?. The detection can be used to put constraints on the density of the object, pointing to either an unexpectedly low value of ?=(640±330)kg m{sup ?3} (68% confidence interval) if we assume a typical probability distribution for the unknown albedo, or to an unusually high reflectivity of its surface. This result may have important implications both in terms of impact hazard from small objects and in light of a possible retrieval of this target.
Density-dependent covariant energy density functionals
Lalazissis, G. A.
2012-10-20
Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.
Sandia Energy - Statistical Mechanics with Density Functional...
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Statistical Mechanics with Density Functional Theory Accuracy Home Highlights - HPC Statistical Mechanics with Density Functional Theory Accuracy Previous Next Statistical...
Phenomenological Relativistic Energy Density Functionals
Lalazissis, G. A.; Kartzikos, S.; Niksic, T.; Paar, N.; Vretenar, D.; Ring, P.
2009-08-26
The framework of relativistic nuclear energy density functionals is applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of beta-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure is explored using the fully consistent quasiparticle random-phase approximation based on the relativistic Hartree-Bogoliubov model. Recent applications of energy density functionals with explicit density dependence of the meson-nucleon couplings are presented.
Building a Universal Nuclear Energy Density Functional
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Building a Universal Nuclear Energy Density Functional Building a Universal Nuclear Energy Density Functional VaryMatrix.png Collaboration with mathematicians and computational...
Gedanken densities and exact constraints in density functional theory
Perdew, John P.; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 ; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron
2014-05-14
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA’s. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.
Building a Universal Nuclear Energy Density Functional
Bertulani, Carlos A.
2014-09-10
This grant had two components: Density functional theory and pairing and Nuclear reactions. This final report summarizes the activities for this SciDAC-2 project.
Uncertainty Quantification for Nuclear Density Functional Theory...
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Uncertainty Quantification for Nuclear Density Functional Theory and Information Content of New Measurements Citation Details In-Document Search This content will become publicly...
Density functional theory for carbon dioxide crystal
Chang, Yiwen; Mi, Jianguo Zhong, Chongli
2014-05-28
We present a density functional approach to describe the solid?liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.
Periodic subsystem density-functional theory
Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide
2014-11-07
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.
Density Functional Theory Approach to Nuclear Fission (Conference...
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Density Functional Theory Approach to Nuclear Fission Citation Details In-Document Search Title: Density Functional Theory Approach to Nuclear Fission You are accessing a...
Density Functional Theory Approach to Nuclear Fission (Conference...
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Density Functional Theory Approach to Nuclear Fission Citation Details In-Document Search Title: Density Functional Theory Approach to Nuclear Fission Authors: Schunck, N Publication ...
Accuracy of density functionals for molecular electronics: The...
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Error Analysis in Nuclear Density Functional Theory (Journal...
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Error Analysis in Nuclear Density Functional Theory Citation Details In-Document Search Title: Error Analysis in Nuclear Density Functional Theory Authors: Schunck, N ; McDonnell,...
Error Analysis in Nuclear Density Functional Theory (Journal...
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Error Analysis in Nuclear Density Functional Theory Citation Details In-Document Search Title: Error Analysis in Nuclear Density Functional Theory You are accessing a document...
Orbital-optimized density cumulant functional theory
Sokolov, Alexander Yu. Schaefer, Henry F.
2013-11-28
In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-particle density matrix and two-particle density cumulant, circumventing the computation of the wavefunction. To achieve this, the one-particle density matrix is decomposed exactly into the mean-field (idempotent) and correlation components. While the latter can be entirely derived from the density cumulant, the former must be obtained by choosing a specific set of orbitals. In the original DCFT formulation [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] the orbitals were determined by diagonalizing the effective Fock operator, which introduces partial orbital relaxation. Here we present a new orbital-optimized formulation of DCFT where the energy is variationally minimized with respect to orbital rotations. This introduces important energy contributions and significantly improves the description of the dynamic correlation. In addition, it greatly simplifies the computation of analytic gradients, for which expressions are also presented. We offer a perturbative analysis of the new orbital stationarity conditions and benchmark their performance for a variety of chemical systems.
The problem of the universal density functional and the density matrix functional theory
Bobrov, V. B. Trigger, S. A.
2013-04-15
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.
Building a Universal Nuclear Energy Density Functional
Carlson, Joe A.; Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James
2012-12-30
During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: ? First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; ? Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; ? Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.
Ions in solution: Density corrected density functional theory (DC-DFT)
Kim, Min-Cheol; Sim, Eunji; Burke, Kieron
2014-05-14
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup ?} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.
Uncertainty Quantification and Propagation in Nuclear Density Functional
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Theory (Conference) | SciTech Connect Conference: Uncertainty Quantification and Propagation in Nuclear Density Functional Theory Citation Details In-Document Search Title: Uncertainty Quantification and Propagation in Nuclear Density Functional Theory Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root
Density functional theory and conductivity studies of boron-based...
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This content will become publicly available on July 10, 2016 Title: Density functional ... will become publicly available on July 10, 2016 Publisher's Version of Record 10.1149...
Probabilistic Density Function Method for Stochastic ODEs of Power Systems
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with Uncertain Power Input | Argonne National Laboratory Probabilistic Density Function Method for Stochastic ODEs of Power Systems with Uncertain Power Input Title Probabilistic Density Function Method for Stochastic ODEs of Power Systems with Uncertain Power Input Publication Type Journal Article Year of Publication 2015 Authors Wang, P, Barajas-Solano, DA, Constantinescu, EM, Abhyankar, S, Ghosh, D, Smith, BF, Huang, Z, Tartakovsky, AM Journal SIAM/ASA Journal on Uncertainty
Density Functional Theory with Dissipation: Transport through Single Molecules
Kieron Burke
2012-04-30
A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.
BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF) (Technical
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Report) | SciTech Connect BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF) Citation Details In-Document Search Title: BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF) The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and
Preface: Special Topic on Advances in Density Functional Theory
Yang, Weitao
2014-05-14
This Special Topic Issue on the Advances in Density Functional Theory, published as a celebration of the fifty years of density functional theory, contains a retrospective article, a perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It provides a timely discussion reflecting a cross section of our understanding, and the theoretical and computational developments, which have significant implications in broad areas of sciences and engineering.
Universal Nuclear Energy Density Functional (Technical Report) | SciTech
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Connect Universal Nuclear Energy Density Functional Citation Details In-Document Search Title: Universal Nuclear Energy Density Functional An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
Bakosi, Jozsef; Ristorcelli, Raymond J
2010-01-01
Probability density function (PDF) methods are extended to variable-density pressure-gradient-driven turbulence. We apply the new method to compute the joint PDF of density and velocity in a non-premixed binary mixture of different-density molecularly mixing fluids under gravity. The full time-evolution of the joint PDF is captured in the highly non-equilibrium flow: starting from a quiescent state, transitioning to fully developed turbulence and finally dissipated by molecular diffusion. High-Atwood-number effects (as distinguished from the Boussinesq case) are accounted for: both hydrodynamic turbulence and material mixing are treated at arbitrary density ratios, with the specific volume, mass flux and all their correlations in closed form. An extension of the generalized Langevin model, originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, is constructed for variable-density pressure-gradient-driven flows. The persistent small-scale anisotropy, a fundamentally 'non-Kolmogorovian' feature of flows under external acceleration forces, is captured by a tensorial diffusion term based on the external body force. The material mixing model for the fluid density, an active scalar, is developed based on the beta distribution. The beta-PDF is shown to be capable of capturing the mixing asymmetry and that it can accurately represent the density through transition, in fully developed turbulence and in the decay process. The joint model for hydrodynamics and active material mixing yields a time-accurate evolution of the turbulent kinetic energy and Reynolds stress anisotropy without resorting to gradient diffusion hypotheses, and represents the mixing state by the density PDF itself, eliminating the need for dubious mixing measures. Direct numerical simulations of the homogeneous Rayleigh-Taylor instability are used for model validation.
Spin projection with double hybrid density functional theory
Thompson, Lee M.; Hratchian, Hrant P.
2014-07-21
A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.
Gonis, A.; Zhang, X. G.; Stocks, G. M.; Nicholson, D. M.
2015-10-23
Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of the density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gonis, A.; Zhang, X. G.; Stocks, G. M.; Nicholson, D. M.
2015-10-23
Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of themoreÂ Â» density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.Â«Â less
Differentiable but exact formulation of density-functional theory
Kvaal, Simen Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD
2014-05-14
The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density—in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in terms of convex analysis as forming a conjugate pair (E, F) with the ground-state energy E via the Hohenberg–Kohn and Lieb variation principles, F is nondifferentiable and subdifferentiable only on a small (but dense) subset of its domain. In this article, we apply a tool from convex analysis, Moreau–Yosida regularization, to construct, for any ? > 0, pairs of conjugate functionals ({sup ?}E, {sup ?}F) that converge to (E, F) pointwise everywhere as ? ? 0{sup +}, and such that {sup ?}F is (Fréchet) differentiable. For technical reasons, we limit our attention to molecular electronic systems in a finite but large box. It is noteworthy that no information is lost in the Moreau–Yosida regularization: the physical ground-state energy E(v) is exactly recoverable from the regularized ground-state energy {sup ?}E(v) in a simple way. All concepts and results pertaining to the original (E, F) pair have direct counterparts in results for ({sup ?}E, {sup ?}F). The Moreau–Yosida regularization therefore allows for an exact, differentiable formulation of density-functional theory. In particular, taking advantage of the differentiability of {sup ?}F, a rigorous formulation of Kohn–Sham theory is presented that does not suffer from the noninteracting representability problem in standard Kohn–Sham theory.
Bethe Ansatz Approach to the Kondo Effect within Density-Functional...
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Finite-size instabilities in nuclear energy density functionals
Hellemans, V.; Heenen, P.-H.; Bender, M.
2012-10-20
The systematic lack of convergence of self-consistent mean-field calculations with certain parameterizations of the Skyrme energy density functional has been attributed to the appearance of finite-size instabilities. In this contribution, we investigate what happens at the instability associated with the C{sub 0}{sup {Delta}s}s{sub 0} Dot-Operator {Delta}s{sub 0} term in a high-spin state of the superdeformed band in {sup 194}Hg.
Representing the thermal state in time-dependent density functional theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymoreÂ Â»a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.Â«Â less
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.
Progress at the interface of wave-function and density-functional theories
Gidopoulos, Nikitas I.
2011-04-15
The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.
Sublinear scaling for time-dependent stochastic density functional theory
Gao, Yi; Neuhauser, Daniel; Baer, Roi; Rabani, Eran
2015-01-21
A stochastic approach to time-dependent density functional theory is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves time-propagation of a small set of stochastic orbitals which are first projected on the occupied space and then propagated in time according to the time-dependent Kohn-Sham equations. The evolving electron density is exactly represented when the number of random orbitals is infinite, but even a small number (â‰16) of such orbitals is enough to obtain meaningful results for absorption spectrum and the RPA correlation energy per electron. We implement the approach for silicon nanocrystals using real-space grids and find that the overall scaling of the algorithm is sublinear with computational time and memory.
Hole Localization in Molecular Crystals from Hybrid Density Functional Theory
Sai, Na; Barbara, Paul F.; Leung, Kevin
2011-06-02
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociation. We demonstrate that the excess hole in perfect molecular crystals forms self-trapped molecular polarons. The predicted absolute ionization potentials of both localized and delocalized holes are consistent with experimental values.
Uncertainty Quantification and Propagation in Nuclear Density Functional Theory
Schunck, N; McDonnell, J D; Higdon, D; Sarich, J; Wild, S M
2015-03-17
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root nuclear DFT in the theory of nuclear forces, energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in fi nite nuclei. In this paper, we review recent eff orts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statistical analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.
Electronic properties of graphene nanoribbons: A density functional investigation
Kumar, Sandeep Sharma, Hitesh
2015-05-15
Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.
Towards the island of stability with relativistic energy density functionals
Prassa, V.; Niksic, T.; Lalazissis, G. A.; Vretenar, D.
2012-10-20
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. Modern semi-empirical functionals, adjusted to the nuclear matter equation of state and to empirical masses of deformed nuclei, are applied to studies of shapes of superheavy nuclei. The theoretical framework is tested in a comparison to empirical masses, quadrupole deformations, and energy barriers of actinide nuclei. The model is used in a self-consistent mean-field calculation of spherical, axial and triaxial shapes of superheavy nuclei, alpha-decay energies and lifetimes. The effect of explicit treatment of collective correlations is analyzed in calculations that consistently use a collective Hamiltonian model based on REDFs.
Density functional theory based generalized effective fragment potential method
Nguyen, Kiet A. E-mail: ruth.pachter@wpafb.af.mil; Pachter, Ruth E-mail: ruth.pachter@wpafb.af.mil; Day, Paul N.
2014-06-28
We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.
Building A Universal Nuclear Energy Density Functional (UNEDF)
Carlson, Joe, Los Alamos National Laboratory, Los Alamos, NM; Furnstahl, Dick, Ohio State University, Columbus, OH; Horoi, Mihai, Central Michigan University, Mount Pleasant, MI; Lusk, Rusty, Argonne National Laboratory, Argonne, IL; Nazarewicz, Witek, University of Tennessee, Knoxville, TN; Ng, Esmond, Berkeley National Laboratory, Berkeley, CA; Thompson, Ian, Lawrence Livermore National Laboratory, Livermore, CA; Vary, James, Iowa State University, Ames, Iowa
2012-09-30
During the period of Dec. 1 2006 â?? Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. The main physics areas of UNEDF, defined at the beginning of the project, were: ab initio structure; ab initio functionals; DFT applications; DFT extensions; reactions.
Descriptions of carbon isotopes within the energy density functional theory
Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana; Tammam, M.
2014-10-24
Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.
Self-interaction corrections in density functional theory
Tsuneda, Takao; Hirao, Kimihiko
2014-05-14
Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds.
Density Functional Study of Au-n110(n = 3-5) Clusters on Relaxed...
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Subject: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; GOLD; ADSORPTION; GRAPHITE; SORPTIVE PROPERTIES ENVIRONMENTAL MOLECULAR SCIENCES ...
Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S.
2015-04-02
The ability to predict the equilibrium constants for the formation of 1:1 uranyl:ligand complexes (log K1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity. We also use density functional theory (B3LYP) and the IEFPCM continuum solvation model to compute aqueous stability constants for UO22+ complexes with 18 donor ligands. Theoretical calculations permit reasonably good estimates of relative binding strengths, while the absolute log K1 values are significantly overestimated. Accurate predictions of the absolute log K1 values (root mean square deviation from experiment < 1.0 for log K1 values ranging from 0moreÂ Â» to 16.8) can be obtained by fitting the experimental data for two groups of mono and divalent negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl.Â«Â less
Parameterizing deep convection using the assumed probability density function method
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Storer, R. L.; Griffin, B. M.; Höft, J.; Weber, J. K.; Raut, E.; Larson, V. E.; Wang, M.; Rasch, P. J.
2015-01-06
Due to their coarse horizontal resolution, present-day climate models must parameterize deep convection. This paper presents single-column simulations of deep convection using a probability density function (PDF) parameterization. The PDF parameterization predicts the PDF of subgrid variability of turbulence, clouds, and hydrometeors. That variability is interfaced to a prognostic microphysics scheme using a Monte Carlo sampling method.The PDF parameterization is used to simulate tropical deep convection, the transition from shallow to deep convection over land, and midlatitude deep convection. These parameterized single-column simulations are compared with 3-D reference simulations. The agreement is satisfactory except when the convective forcing is weak.more »The same PDF parameterization is also used to simulate shallow cumulus and stratocumulus layers. The PDF method is sufficiently general to adequately simulate these five deep, shallow, and stratiform cloud cases with a single equation set. This raises hopes that it may be possible in the future, with further refinements at coarse time step and grid spacing, to parameterize all cloud types in a large-scale model in a unified way.« less
Parameterizing deep convection using the assumed probability density function method
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Storer, R. L.; Griffin, B. M.; HĂ¶ft, J.; Weber, J. K.; Raut, E.; Larson, V. E.; Wang, M.; Rasch, P. J.
2014-06-11
Due to their coarse horizontal resolution, present-day climate models must parameterize deep convection. This paper presents single-column simulations of deep convection using a probability density function (PDF) parameterization. The PDF parameterization predicts the PDF of subgrid variability of turbulence, clouds, and hydrometeors. That variability is interfaced to a prognostic microphysics scheme using a Monte Carlo sampling method. The PDF parameterization is used to simulate tropical deep convection, the transition from shallow to deep convection over land, and mid-latitude deep convection. These parameterized single-column simulations are compared with 3-D reference simulations. The agreement is satisfactory except when the convective forcing ismoreÂ Â» weak. The same PDF parameterization is also used to simulate shallow cumulus and stratocumulus layers. The PDF method is sufficiently general to adequately simulate these five deep, shallow, and stratiform cloud cases with a single equation set. This raises hopes that it may be possible in the future, with further refinements at coarse time step and grid spacing, to parameterize all cloud types in a large-scale model in a unified way.Â«Â less
Parameterizing deep convection using the assumed probability density function method
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Storer, R. L.; Griffin, B. M.; HĂ¶ft, J.; Weber, J. K.; Raut, E.; Larson, V. E.; Wang, M.; Rasch, P. J.
2015-01-06
Due to their coarse horizontal resolution, present-day climate models must parameterize deep convection. This paper presents single-column simulations of deep convection using a probability density function (PDF) parameterization. The PDF parameterization predicts the PDF of subgrid variability of turbulence, clouds, and hydrometeors. That variability is interfaced to a prognostic microphysics scheme using a Monte Carlo sampling method. The PDF parameterization is used to simulate tropical deep convection, the transition from shallow to deep convection over land, and midlatitude deep convection. These parameterized single-column simulations are compared with 3-D reference simulations. The agreement is satisfactory except when the convective forcing ismoreÂ Â» weak. The same PDF parameterization is also used to simulate shallow cumulus and stratocumulus layers. The PDF method is sufficiently general to adequately simulate these five deep, shallow, and stratiform cloud cases with a single equation set. This raises hopes that it may be possible in the future, with further refinements at coarse time step and grid spacing, to parameterize all cloud types in a large-scale model in a unified way.Â«Â less
Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory
Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S.
2015-04-02
The ability to predict the equilibrium constants for the formation of 1:1 uranyl:ligand complexes (log K_{1 }values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity. We also use density functional theory (B3LYP) and the IEFPCM continuum solvation model to compute aqueous stability constants for UO_{2}^{2+} complexes with 18 donor ligands. Theoretical calculations permit reasonably good estimates of relative binding strengths, while the absolute log K_{1} values are significantly overestimated. Accurate predictions of the absolute log K_{1} values (root mean square deviation from experiment < 1.0 for log K_{1} values ranging from 0 to 16.8) can be obtained by fitting the experimental data for two groups of mono and divalent negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl.
Zinc surface complexes on birnessite: A density functional theory study
Kwon, Kideok D.; Refson, Keith; Sposito, Garrison
2009-01-05
Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.
Density Functional Theory Calculations of Mass Transport in UO2
Andersson, Anders D.; Dorado, Boris; Uberuaga, Blas P.; Stanek, Christopher R.
2012-06-26
In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models. Finally, oxidation of UO{sub 2} and the importance of cluster formation for understanding thermodynamic and kinetic properties of UO{sub 2+x} are investigated.
Complex-energy approach to sum rules within nuclear density functional...
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Complex-energy approach to sum rules within nuclear density functional theory Citation ... This content will become publicly available on April 27, 2016 Title: Complex-energy ...
Complex-energy approach to sum rules within nuclear density functional...
Office of Scientific and Technical Information (OSTI)
Journal Article: Complex-energy approach to sum rules within nuclear density functional theory Citation Details In-Document Search This content will become publicly available on...
Communication: Self-interaction correction with unitary invariance in density functional theory
Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P.; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122
2014-03-28
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules.
Ensemble density variational methods with self- and ghost-interaction-corrected functionals
Pastorczak, Ewa; Pernal, Katarzyna
2014-05-14
Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introduced by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.
Xianlong, Gao; Polini, Marco; Tosi, M. P.; Campo, Vivaldo L. Jr.; Capelle, Klaus; Rigol, Marcos
2006-04-15
We present an extensive numerical study of the ground-state properties of confined repulsively interacting fermions in one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham density-functional calculations and quantum Monte Carlo simulations. The density-functional calculations employ a Bethe ansatz based local-density approximation for the correlation energy that accounts for Luttinger-liquid and Mott-insulator physics. Semianalytical and fully numerical formulations of this approximation are compared with each other and with a cruder Thomas-Fermi-type local-density approximation for the total energy. Precise quantum Monte Carlo simulations are used to assess the reliability of the various local-density approximations, and in conjunction with these provide a detailed microscopic picture of the consequences of the interplay between particle-particle interactions and confinement in one-dimensional systems of strongly correlated fermions.
Degenerate ground states and nonunique potentials: Breakdown and restoration of density functionals
Capelle, K.; Ullrich, C. A.; Vignale, G.
2007-07-15
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions, and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total, and exchange-correlation energy functionals to the extent needed in applications of DFT to atoms, molecules, and solids. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems.
Double-hybrid density-functional theory with meta-generalized-gradient approximations
Souvi, Sidi M. O. Sharkas, Kamal; Toulouse, Julien; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris
2014-02-28
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Mřller-Plesset calculations.
Lykissa, Iliana; Li, Shu-Yi; Granqvist, Claes G.; Niklasson, Gunnar A.; Ramzan, Muhammad; Chakraborty, Sudip; Ahuja, Rajeev
2014-05-14
Thin films of V{sub 2}O{sub 5} were prepared by sputter deposition onto transparent and electrically conducting substrates and were found to be X-ray amorphous. Their electrochemical density of states was determined by chronopotentiometry and displayed a pronounced low-energy peak followed by an almost featureless contribution at higher energies. These results were compared with density functional theory calculations for amorphous V{sub 2}O{sub 5}. Significant similarities were found between measured data and computations; specifically, the experimental low-energy peak corresponds to a split-off part of the conduction band apparent in the computations. Furthermore, the calculations approximately reproduce the experimental band gap observed in optical measurements.
Complex-energy approach to sum rules within nuclear density functional
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theory (Journal Article) | SciTech Connect Complex-energy approach to sum rules within nuclear density functional theory Citation Details In-Document Search This content will become publicly available on April 27, 2016 Title: Complex-energy approach to sum rules within nuclear density functional theory The linear response of the nucleus to an external field contains unique information about the effective interaction, correlations governing the behavior of the many-body system, and properties
Density functional theory and conductivity studies of boron-based anion
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receptors (Journal Article) | SciTech Connect Journal Article: Density functional theory and conductivity studies of boron-based anion receptors Citation Details In-Document Search This content will become publicly available on July 10, 2016 Title: Density functional theory and conductivity studies of boron-based anion receptors Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Weck, Philippe F.; Kim, Eunja
2015-06-11
The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.
Tao, Jianmin; Perdew, John P; Staroverov, Viktor N; Scuseria, Gustavo E
2008-01-01
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because of error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent, fit 1.0 the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress 'overfitting'.
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Kühn, Michael; Weigend, Florian
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
Synergy between pair coupled cluster doubles and pair density functional theory
Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.
2015-01-28
Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.
Moustakidis, Ch. C.; Lalazissis, G. A.; Niksic, T.; Vretenar, D.; Ring, P.
2010-06-15
The transition density n{sub t} and pressure P{sub t} at the inner edge between the liquid core and the solid crust of a neutron star are analyzed using the thermodynamical method and the framework of relativistic nuclear energy density functionals. Starting from a functional that has been carefully adjusted to experimental binding energies of finite nuclei, and varying the density dependence of the corresponding symmetry energy within the limits determined by isovector properties of finite nuclei, we estimate the constraints on the core-crust transition density and pressure of neutron stars: 0.086 fm{sup -3}<=n{sub t}<0.090 fm{sup -3} and 0.3 MeV fm{sup -3}
REVISED MD-110 REFERENCE GUIDE SEPTERMBER 2015
REVISED MD-110 REFERENCE GUIDE SEPTEMBER 2015 BACKGROUND On August 5, 2015, the Equal Employment Opportunity Commission (EEOC) approved the first revision to its Management Directive 110 (MD-110) since 1999. The revised MD-110 provides federal agencies with updated Commission policies, procedures, and guidance relating to the federal sector complaint process as set forth in 29 C.F.R. Part 1614 and reflects new developments in case law, as the federal workplace and EEO practices have evolved. The
Eich, F. G.; Hellgren, Maria
2014-12-14
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.
Towards time-dependent current-density-functional theory in the non-linear regime
Escartín, J. M.; Vincendon, M.; Dinh, P. M.; Suraud, E.; Romaniello, P.; Reinhard, P.-G.
2015-02-28
Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.
Energy Science and Technology Software Center (OSTI)
2009-06-12
Simple parallel MD code that serves as a microapplication in the Mantevo suite. Study of computer system design and implementation, benchmarking of new and existing computer systems.
Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.
2014-10-01
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.
Isospin effects in N â‰ Z nuclei in extended density functional theory
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(Journal Article) | SciTech Connect Isospin effects in N â‰ Z nuclei in extended density functional theory Citation Details In-Document Search This content will become publicly available on January 25, 2017 Title: Isospin effects in N â‰ Z nuclei in extended density functional theory Authors: SatuĹ‚a, Wojciech ; Nazarewicz, Witold Publication Date: 2016-01-25 OSTI Identifier: 1235743 Grant/Contract Number: DOE-DE-SC0008511; DOE-DE-SC0013365 Type: Publisher's Accepted Manuscript Journal
Wang, Peng; Barajas-Solano, David A.; Constantinescu, Emil; Abhyankar, S.; Ghosh, Donetta L.; Smith, Barry; Huang, Zhenyu; Tartakovsky, Alexandre M.
2015-09-22
Wind and solar power generators are commonly described by a system of stochastic ordinary differential equations (SODEs) where random input parameters represent uncertainty in wind and solar energy. The existing methods for SODEs are mostly limited to delta-correlated random parameters (white noise). Here we use the Probability Density Function (PDF) method for deriving a closed-form deterministic partial differential equation (PDE) for the joint probability density function of the SODEs describing a power generator with time-correlated power input. The resulting PDE is solved numerically. A good agreement with Monte Carlo Simulations shows accuracy of the PDF method.
Density Functional Study of Au-n110(n = 3-5) Clusters on Relaxed Graphite
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Surfaces (Journal Article) | SciTech Connect Density Functional Study of Au-n110(n = 3-5) Clusters on Relaxed Graphite Surfaces Citation Details In-Document Search Title: Density Functional Study of Au-n110(n = 3-5) Clusters on Relaxed Graphite Surfaces No abstract prepared. Authors: Wang, Guan M. ; BelBruno, Joseph J. ; Kenny, Steven D. ; Smith, Roger Publication Date: 2005-02-10 OSTI Identifier: 15011649 DOE Contract Number: AC05-76RL01830 Resource Type: Journal Article Resource Relation:
Ultra-nonlocality in density functional theory for photo-emission spectroscopy
Uimonen, A.-M.; Stefanucci, G.; INFN, Laboratori Nazionali di Frascati, Via E. Fermi 40, 00044 Frascati; European Theoretical Spectroscopy Facility , Louvain-la Neuve ; Leeuwen, R. van; European Theoretical Spectroscopy Facility , Louvain-la Neuve
2014-05-14
We derive an exact expression for the photocurrent of photo-emission spectroscopy using time-dependent current density functional theory (TDCDFT). This expression is given as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange-correlation kernel of current density functional theory. We analyze in detail the physical content of this expression by making a connection between the density-functional expression and the diagrammatic expansion of the photocurrent within many-body perturbation theory. We further demonstrate that the density functional expression does not provide us with information on the kinetic energy distribution of the photo-electrons. Such information can, in principle, be obtained from TDCDFT by exactly modeling the experiment in which the photocurrent is split into energy contributions by means of an external electromagnetic field outside the sample, as is done in standard detectors. We find, however, that this procedure produces very nonlocal correlations between the exchange-correlation fields in the sample and the detector.
Density-functional errors in ionization potential with increasing system size
Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M.; Johnson, Erin R.
2015-05-14
This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.
Neutron-star matter within the energy-density functional theory and neutron-star structure
Fantina, A. F.; Chamel, N.; Goriely, S.; Pearson, J. M.
2015-02-24
In this lecture, we will present some nucleonic equations of state of neutron-star matter calculated within the nuclear energy-density functional theory using generalized Skyrme functionals developed by the Brussels-Montreal collaboration. These equations of state provide a consistent description of all regions of a neutron star. The global structure of neutron stars predicted by these equations of state will be discussed in connection with recent astrophysical observations.
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Aradi, BĂˇlint; Niklasson, Anders M. N.; Frauenheim, Thomas
2015-06-26
A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Bornâ€“Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmoreÂ Â» science, chemistry, and biology.Â«Â less
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids
Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas
2015-06-26
A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology.
Energy density functional analysis of shape coexistence in {sup 44}S
Li, Z. P.; Yao, J. M.; Vretenar, D.; Niksic, T.; Meng, J.
2012-10-20
The structure of low-energy collective states in the neutron-rich nucleus {sup 44}S is analyzed using a microscopic collective Hamiltonian model based on energy density functionals (EDFs). The calculated triaxial energy map, low-energy spectrum and corresponding probability distributions indicate a coexistence of prolate and oblate shapes in this nucleus.
Kraisler, Eli; Kronik, Leeor
2014-05-14
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.
Time-dependent density functional theory quantum transport simulation in non-orthogonal basis
Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung; Chen, Guan Hua; Zheng, Xiao
2013-12-14
Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Smallwood, D. O.
1996-01-01
It is shown that the usual method for estimating the coherence functions (ordinary, partial, and multiple) for a general multiple-input! multiple-output problem can be expressed as a modified form of Cholesky decomposition of the cross-spectral density matrix of the input and output records. The results can be equivalently obtained using singular value decomposition (SVD) of the cross-spectral density matrix. Using SVD suggests a new form of fractional coherence. The formulation as a SVD problem also suggests a way to order the inputs when a natural physical order of the inputs is absent.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.
2016-01-19
An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmoreÂ Â» thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.Â«Â less
APS March Meeting (Baltimore, MD) - JCAP
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APS March Meeting (Baltimore, MD) APS March Meeting (Baltimore, MD) Mon, Mar 14, 2016 8:00am 08:00 Fri, Mar 18, 2016 9:00am 09:00 Baltimore Convention Center 1 W Pratt St Baltimore, MD 21201 United States Bryan Beckingham and Daniel Miller, "Quantitative Monitoring of Membrane Permeation via In-Situ ATR FT-IR Spectroscopy" Abstract: Ion conducting membranes are of interest for various energy applications including fuel cells and artificial photosynthesis systems. Within the context of
Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.
2014-10-01
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amoreÂ Â» finding in stark contrast to DAC data.Â«Â less
Size-dependent error of the density functional theory ionization potential in vacuum and solution
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmoreÂ Â» for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.Â«Â less
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.
Joint Density-Functional Theory of Electrochemistry > Research Highlights >
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Research > The Energy Materials Center at Cornell Research Highlights In This Section The Structural Evolution and Diffusion During the Chemical Transformation from Cobalt to Cobalt Phosphide Nanoparticles Joint Density-Functional Theory of Electrochemistry Double-band Electrode Channel Flow DEMS Cell Sulfur@Carbon Cathodes for Lithium Sulfur Batteries Better Ham & Cheese: Enhanced Anodes and Cathodes for Fuel Cells Epitaxial Single Crystal Nanostructures for Batteries & PVs High
Nuclear energy density functionals: What we can learn about/from their global performance?
Afanasjev, A. V.; Agbemava, S. E.; Ray, D.; Ring, P.
2014-10-15
A short review of recent results on the global performance of covariant energy density functionals is presented. It is focused on an analysis of the accuracy of the description of physical observables of ground and excited states as well as to related theoretical uncertainties. In addition, a global analysis of pairing properties is presented and the impact of pairing on the position of two-neutron drip line is discussed.
Application of nuclear density functionals to lepton number violating weak processes
Rodriguez, Tomas R.; Martinez-Pinedo, Gabriel
2012-10-20
We present an application of energy density functional methods with the Gogny interaction to the calculation of nuclear matrix elements (NME) for neutrinoless double beta decay and double electron capture. Beyond mean field effects have been included by particle number and angular momentum restoration and shape mixing within the generator coordinate method (GCM) framework. We analyze in detail the NME for {sup 116}Cd nucleus which is one of the most promising candidates to detect neutrinoless double beta decay.
Covariant density functional theory with two-phonon coupling in nuclei
Ring, P.; Litvinova, E.; Tselyaev, V.
2012-10-20
A full description of excited states within the framework of density functional theory requires energy dependent self energies. We present a new class of many-body models. It allows a parameter free description of the fragmentation of nuclear states induced by mode coupling of two-quasiparticle and two-phonon configurations. The method is applied for an investigation of low-lying dipole excitations in Sn isotopes with large neutron excess.
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry
2015-06-21
In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
Chai, Jeng-Da
2014-05-14
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative to our previous TAO-LDA (i.e., the local density approximation to TAO-DFT), the resulting TAO-GGAs are significantly superior for a wide range of applications, such as thermochemistry, kinetics, and reaction energies. For noncovalent interactions, TAO-GGAs with empirical dispersion corrections are shown to yield excellent performance. Due to their computational efficiency for systems with strong static correlation effects, TAO-LDA and TAO-GGAs are applied to study the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, and symmetrized von Neumann entropy) of acenes with different number of linearly fused benzene rings (up to 100), which is very challenging for conventional electronic structure methods. The ground states of acenes are shown to be singlets for all the chain lengths studied here. With the increase of acene length, the singlet-triplet energy gaps, vertical ionization potentials, and fundamental gaps decrease monotonically, while the vertical electron affinities and symmetrized von Neumann entropy (i.e., a measure of polyradical character) increase monotonically.
Matanovic, Ivana; Kent, Paul; Garzon, Fernando; Henson, Neil J.
2013-03-14
We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5–1.0 nm diameter, platinum nanotubes and nanowires. Model nanowires were formed by inserting an inner chain of platinum atoms in small diameter nanotubes. In this way more stable, non-hollow structures were formed. The difference in the electronic structure of platinum nanotubes and nanowires was examined by inspecting the density of surface states and band structure. Furthermore, reactivity toward the oxygen reduction reaction of platinum nanowires was assessed by studying the change in the chemisorption energies of oxygen, hydroxyl, and hydroperoxyl groups, induced by converting the nanotube models to nanowires. Both ultrathin platinum nanotubes and nanowires show distinct properties compared to bulk platinum. Single-wall nanotubes and platinum nanowires with diameters larger than 1 nm show promise for use as oxygen reduction catalysts.
Fattebert, J; Law, R J; Bennion, B; Lau, E Y; Schwegler, E; Lightstone, F C
2009-04-24
We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with fullQMcalculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.
Density functional calculation of the structural and electronic properties of germanium quantum dots
Anas, M. M.; Gopir, G.
2015-04-24
We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation.
Mao, James X.; Lee, Anita S.; Kitchin, John R.; Nulwala, Hunaid B; Luebke, David R.; Damodaran, Krishnan
2013-04-24
Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.
Hybrid density functional theory description of N- and C-doping of NiO
Nolan, Michael; Long, Run; English, Niall J.; Mooney, Damian A.
2011-06-14
The large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.
Optical absorption in B{sub 13} cluster: A time-dependent density functional approach
Shinde, Ravindra; Tayade, Meenakshi
2013-02-05
The linear optical absorption spectra of three isomers of planar boron cluster B{sub 13} are calculated using time-dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate, the calculated spectra are quite different, indicating a strong structure-property relationship. Therefore, these computed spectra can be used in the photo-absorption experiments to distinguish between different isomers of a cluster.
Interacting boson model from energy density functionals: {gamma}-softness and the related topics
Nomura, K.
2012-10-20
A comprehensive way of deriving the Hamiltonian of the interacting boson model (IBM) is described. Based on the fact that the multi-nucleon induced surface deformation in finite nucleus is simulated by effective boson degrees of freedom, the potential energy surface calculated with self-consistent mean-field method employing a given energy density functional (EDF) is mapped onto the IBM analog, and thereby the excitation spectra and transition rates with good symmetry quantum numbers are calculated. Recent applications of the proposed approach are reported: (i) an alternative robust interpretation of the {gamma}-soft nuclei and (ii) shape coexistence in lead isotopes.
Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory
Gunawardana, K. G.S.H.; Song, Xueyu
2014-12-22
Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB_{2} and AB_{13} crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu_{5}Zr(C15_{b}), Cu_{51}Zr_{14}(?), Cu_{10}Zr_{7}(?), CuZr(B2) and CuZr_{2} (C11_{b}), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of the hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu_{10}Zr_{7}(?). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.
Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gunawardana, K. G.S.H.; Song, Xueyu
2014-12-22
Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB2 and AB13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu5Zr(C15b), Cu51Zr14(Î˛), Cu10Zr7(Ď†), CuZr(B2) and CuZr2 (C11b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of the hard sphere crystal complexes in the two dimensional Gaussian space,moreÂ Â» namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu10Zr7(Ď†). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.Â«Â less
Density-functional Monte-Carlo simulation of CuZn order-disorder transition
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Khan, Suffian N.; Eisenbach, Markus
2016-01-25
We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function ofmoreÂ Â» internal energy.Â«Â less
Energy Density Functional Study of Nuclear Matrix Elements for Neutrinoless {beta}{beta} Decay
Rodriguez, Tomas R. [GSI Helmholtzzentrum fuer Schwerionenforschung, D-64259 Darmstadt (Germany); Departamento de Fisica Teorica, Universidad Autonoma de Madrid, E-28049 Madrid (Spain); CEA, Irfu, SPhN, Centre de Saclay, F-911191 Gif-sur-Yvette (France); Martinez-Pinedo, Gabriel [GSI Helmholtzzentrum fuer Schwerionenforschung, D-64259 Darmstadt (Germany)
2010-12-17
We present an extensive study of nuclear matrix elements (NME) for the neutrinoless double-beta decay of the nuclei {sup 48}Ca, {sup 76}Ge, {sup 82}Se, {sup 96}Zr, {sup 100}Mo, {sup 116}Cd, {sup 124}Sn, {sup 128}Te, {sup 130}Te, {sup 136}Xe, and {sup 150}Nd based on state-of-the-art energy density functional methods using the Gogny D1S functional. Beyond-mean-field effects are included within the generating coordinate method with particle number and angular momentum projection for both initial and final ground states. We obtain a rather constant value for the NMEs around 4.7 with the exception of {sup 48}Ca and {sup 150}Nd, where smaller values are found. We analyze the role of deformation and pairing in the evaluation of the NME and present detailed results for the decay of {sup 150}Nd.
Structure and dynamics in liquid bismuth and Bi{sub n} clusters: A density functional study
Akola, J.; Atodiresei, N.; Kalikka, J.; Larrucea, J.; Jones, R. O.
2014-11-21
Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi{sub n} clusters of 0.3–0.5 eV/atom.
Quasi-particle energy spectra in local reduced density matrix functional theory
Lathiotakis, Nektarios N.; Helbig, Nicole; Rubio, Angel
2014-10-28
Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C{sub 20} isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
Mixtures of ions and amphiphilic molecules in slit-like pores: A density functional approach
Pizio, O.; R?ysko, W. Soko?owski, S.; Soko?owska, Z.
2015-04-28
We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pizio et al., J. Chem. Phys. 140, 174706 (2014)]. Our principal focus is in exploring the effects brought by the presence of ions on the structure of confined amphiphilic particles. We have found that for some cases of anisotropic interactions, the change of the structure of confined fluids occurs via the first-order transitions. Moreover, if anions and cations are attracted by different hemispheres of amphiphiles, a charge at the walls appears at the zero value of the wall electrostatic potential. For a given thermodynamic state, this charge is an oscillating function of the pore width.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
McDonnell, J. D.; Schunck, N.; Higdon, D.; Sarich, J.; Wild, S. M.; Nazarewicz, W.
2015-03-24
Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squaresmoreÂ Â» optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.Â«Â less
McDonnell, J. D.; Schunck, N.; Higdon, D.; Sarich, J.; Wild, S. M.; Nazarewicz, W.
2015-03-24
Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.
McDonnell, J. D.; Schunck, N.; Higdon, D.; Sarich, J.; Wild, S. M.; Nazarewicz, W.
2015-03-24
Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. As a result, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.
Nomura, K.; Vretenar, D.; Niksic, T.; Otsuka, T.; Shimizu, N.
2011-07-15
Microscopic energy density functionals have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications, this framework has to be extended to account for collective correlations related to restoration of symmetries broken by the static mean field, and for fluctuations of collective variables. In this paper, we compare two approaches to five-dimensional quadrupole dynamics: the collective Hamiltonian for quadrupole vibrations and rotations and the interacting boson model (IBM). The two models are compared in a study of the evolution of nonaxial shapes in Pt isotopes. Starting from the binding energy surfaces of {sup 192,194,196}Pt, calculated with a microscopic energy density functional, we analyze the resulting low-energy collective spectra obtained from the collective Hamiltonian, and the corresponding IBM Hamiltonian. The calculated excitation spectra and transition probabilities for the ground-state bands and the {gamma}-vibration bands are compared to the corresponding sequences of experimental states.
Orbital-free density functional theory implementation with the projector augmented-wave method
Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari; Lopez-Acevedo, Olga; Caro, Miguel A.
2014-12-21
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.
DOE - Office of Legacy Management -- Johns Hopkins University - MD 02
Office of Legacy Management (LM)
Johns Hopkins University - MD 02 FUSRAP Considered Sites Site: JOHNS HOPKINS UNIVERSITY (MD.02 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore , Maryland MD.02-1 Evaluation Year: 1987 MD.02-2 Site Operations: Conducted spectroscopic studies under contract number AT(49-1)-309. MD.02-1 Site Disposition: Eliminated - Potential for contamination considered remote based on limited quantities of material used in a controlled
DOE - Office of Legacy Management -- Maryland Disposal Site - MD 05
Office of Legacy Management (LM)
Maryland Disposal Site - MD 05 FUSRAP Considered Sites Site: MARYLAND DISPOSAL SITE (MD.05 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore - Vicinity , Maryland MD.05-1 Evaluation Year: 1989 MD.05-1 Site Operations: Proposed disposal site - never developed. MD.05-1 Site Disposition: Eliminated Radioactive Materials Handled: None Indicated Primary Radioactive Materials Handled: None Indicated Radiological Survey(s): None
Franke, J.-H.; Kosov, D. S.
2013-12-14
The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321), and Ag(321) is studied by density functional theory calculations. We use the oPBE-vdW functional which includes van der Waals forces on an ab initio level. It is shown that the molecule binds via its carboxyl and the hydroxyl oxygen atoms to the surface. The binding energy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of the contributions to the binding energy of the different molecular functional groups reveals that the deprotonated carboxyl group contributes most to the binding energy, with a much smaller contribution of the hydroxyl group. The Pt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321) and Ag(321) it is much smaller if not vanishing. The chiral selectivity of the Pt(321) surface can be explained by two factors. First, it derives from the difference in van der Waals attraction of L- and D-lactate to the surface that we trace to differences in the binding energy of the methyl group. Second, the multi-point binding pattern for lactate on the Pt(321) surface is sterically more sensitive to surface chirality and also leads to large binding energy contributions of the hydroxyl group. We also calculate the charge transfer to the molecule and the work function to gauge changes in electronic structure of the adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) with much smaller changes on Au(321) and Ag(321)
Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study
Sangha, A. K.; Parks, J. M.; Standaert, R. F.; Ziebell, A.; Davis, M.; Smith, J. C.
2012-04-26
Lignin is a complex, heterogeneous polymer in plant cell walls that provides mechanical strength to the plant stem and confers resistance to degrading microbes, enzymes, and chemicals. Lignin synthesis initiates through oxidative radical-radical coupling of monolignols, the most common of which are p-coumaryl, coniferyl, and sinapyl alcohols. Here, we use density functional theory to characterize radical-radical coupling reactions involved in monolignol dimerization. We compute reaction enthalpies for the initial self- and cross-coupling reactions of these monolignol radicals to form dimeric intermediates via six major linkages observed in natural lignin. The 8-O-4, 8-8, and 8-5 coupling are computed to be the most favorable, whereas the 5-O-4, 5-5, and 8-1 linkages are less favorable. Overall, p-coumaryl self- and cross-coupling reactions are calculated to be the most favorable. For cross-coupling reactions, in which each radical can couple via either of the two sites involved in dimer formation, the more reactive of the two radicals is found to undergo coupling at its site with the highest spin density.
Density-functional calculations for rare-earth atoms and ions
Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H.
1997-04-01
Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort. {copyright} {ital 1997} {ital The American Physical Society}
Density functional study of H-induced defects as nucleation sites in hybrid carbon nanomaterials.
Barnard, A.; Terranova, M. L.; Rossi, M.; Dip. Scienze e Tecnologie Chimiche; Dip di Energetica; INFM
2005-01-01
Recently we have reported on the growth of an exciting new class of hybrid nanostructured carbon materials, coupling nanosized diamond with single-walled carbon nanotubes. The inner structures were shown to be single-walled C nanotubes or bundles of single-walled nanotubes up to 15 {micro}m long, and the outer deposit consisted of faceted diamond crystallites with diameters in the range of 20-100 nm. To aid in understanding the mechanisms responsible for the formation of such materials, the present study uses density functional theory to examine the role of atomic hydrogen in creating localized sp{sup 3} hybridized defects on the outer wall of carbon nanotubes. The results illustrate that certain absorption configurations may produce defects containing dangling carbon bonds, and thus promote the formation of suitable sites for nanodiamond nucleation.
Multidimensional Skyrme-density-functional study of the spontaneous fission of ^{238}U
Sadhukhan, J.; Mazurek, K.; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.
2015-01-01
We determined the spontaneous fission lifetime of ^{238}U by a minimization of the action integral in a three-dimensional space of collective variables. Apart from the mass-distribution multipole moments Q_{20} (elongation) and Q_{30} (left–right asymmetry), we also considered the pairing-fluctuation parameter ?_{2} as a collective coordinate. The collective potential was obtained self-consistently using the Skyrme energy density functional SkM*. The inertia tensor was obtained within the nonperturbative cranking approximation to the adiabatic time-dependent Hartree–Fock–Bogoliubov approach. As a result, the pairing-fluctuation parameter ?_{2} allowed us to control the pairing gap along the fission path, which significantly changed the spontaneous fission lifetime.
Analytic cubic and quartic force fields using density-functional theory
Ringholm, Magnus; Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth; Jonsson, Dan; High Performance Computing Group, University of Tromsř—The Arctic University of Norway, 9037 Tromsř ; Bast, Radovan; Ekström, Ulf; Helgaker, Trygve
2014-01-21
We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.
Solving the Self-Interaction Problem in Kohn-Sham Density Functional Theory. Application to Atoms
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Daene, M.; Gonis, A.; Nicholson, D. M.; Stocks, G. M.
2014-10-14
Previously, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohnâ€“Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In our paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We also prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. WemoreÂ Â» present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.Â«Â less
Multidimensional Skyrme-density-functional study of the spontaneous fission of 238U
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Sadhukhan, J.; Mazurek, K.; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.
2015-01-01
We determined the spontaneous fission lifetime of 238U by a minimization of the action integral in a three-dimensional space of collective variables. Apart from the mass-distribution multipole moments Q20 (elongation) and Q30 (leftâ€“right asymmetry), we also considered the pairing-fluctuation parameter Î»2 as a collective coordinate. The collective potential was obtained self-consistently using the Skyrme energy density functional SkM*. The inertia tensor was obtained within the nonperturbative cranking approximation to the adiabatic time-dependent Hartreeâ€“Fockâ€“Bogoliubov approach. As a result, the pairing-fluctuation parameter Î»2 allowed us to control the pairing gap along the fission path, which significantly changed the spontaneous fission lifetime.
Greeley, J.; Norskov, J.; Center for Nanoscale Materials; Technical Univ. of Denmark
2009-03-26
A density functional theory (DFT) -based, combinatorial search for improved oxygen reduction reaction (ORR) catalysts is presented. A descriptor-based approach to estimate the ORR activity of binary surface alloys, wherein alloying occurs only in the surface layer, is described, and rigorous, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR catalysts over extended periods of operation.
Zhang, Yachao
2014-12-07
A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (Î± and Î˛ phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting Î”E{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (Î”H and Î”S), and finally extract T{sub c} by exploiting the Î”H/T â’ T and Î”S â’ T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the Î± phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.
Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; Shulenburger, Luke; Magyar, Rudolph J.; Flicker, Dawn G.
2014-11-11
We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). In conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; Shulenburger, Luke; Magyar, Rudolph J.; Flicker, Dawn G.
2014-11-11
We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). InmoreÂ Â» conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.Â«Â less
Filatov, Michael; Huix-Rotllant, Miquel; Burghardt, Irene
2015-05-14
State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donorâ€“acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiopheneâ€“perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.
Complex-energy approach to sum rules within nuclear density functional theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; Olsen, Erik
2015-04-27
The linear response of the nucleus to an external field contains unique information about the effective interaction, correlations governing the behavior of the many-body system, and properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. To establish anmoreÂ Â» efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random- phase approximation. The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method is very efficient and well-adaptable to parallel computing. As a result, the FAM formulation is especially useful when standard theorems based on commutation relations involving the nuclear Hamiltonian and external field cannot be used.Â«Â less
Complex-energy approach to sum rules within nuclear density functional theory
Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; Olsen, Erik
2015-04-27
The linear response of the nucleus to an external field contains unique information about the effective interaction, correlations governing the behavior of the many-body system, and properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. To establish an efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random- phase approximation. The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method is very efficient and well-adaptable to parallel computing. As a result, the FAM formulation is especially useful when standard theorems based on commutation relations involving the nuclear Hamiltonian and external field cannot be used.
Building a Universal Nuclear Energy Density Functional (UNEDF): SciDAC-2 Project
Carlson, Joe; Furnstahl, Dick; Lusk, Rusty; Nazarewicz, Witek; Ng, Esmond; Thompson, Ian; Vary, James
2012-06-30
An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1, 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; and third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.
Attarian Shandiz, M. Gauvin, R.
2014-10-28
The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy was modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.
Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth A.; Cramer, Christopher J.
2015-03-10
We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches.
The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory
Cheng, Mu-Jeng; Nielsen, Robert J.; Tahir-Kheli, Jamil; Goddard III, William A.
2011-01-01
We have studied the magnetic structure of the high symmetry vanadyl pyrophosphate ((VO)?P?O?, VOPO), focusing on the spin exchange couplings, using density functional theory (B3LYP) with the full three-dimensional periodicity. VOPO involves four distinct spin couplings: two larger couplings exist along the chain direction (a-axis), which we predict to be antiferromagnetic, J_{OPO} = ?156.8 K and J_{O} = ?68.6 K, and two weaker couplings appear along the c (between two layers) and b directions (between two chains in the same layer), which we calculate to be ferromagnetic, J_{layer} = 19.2 K and J_{chain} = 2.8 K. Based on the local density of states and the response of spin couplings to varying the cell parameter a, we found that J_{OPO} originates from a super-exchange interaction through the bridging –O–P–O– unit. In contrast, J_{O} results from a direct overlap of 3d_{x˛?y˛ } orbitals on two vanadium atoms in the same V_{2}O_{8} motif, making it very sensitive to structural fluctuations. Based on the variations in V–O bond length as a function of strain along a, we found that the V–O bonds of V–(OPO)_{2}–V are covalent and rigid, whereas the bonds of V–(O)_{2}–V are fragile and dative. These distinctions suggest that compression along the a-axis would have a dramatic impact on J_{O}, changing the magnetic structure and spin gap of VOPO. This result also suggests that assuming J_{O} to be a constant over the range of 2–300 K whilst fitting couplings to the experimental magnetic susceptibility is an invalid method. Regarding its role as a catalyst, the bonding pattern suggests that O_{2} can penetrate beyond the top layers of the VOPO surface, converting multiple V atoms from the +4 to +5 oxidation state, which seems crucial to explain the deep oxidation of n-butane to maleic anhydride.
Staszczak, A,
2013-01-01
Background: The reactions with the neutron-rich 48Ca beam and actinide targets resulted in the detection of new superheavy (SH) nuclides with Z=104 118. The unambiguous identification of the new isotopes, however, still poses a problem because their -decay chains terminate by spontaneous fission (SF) before reaching the known region of the nuclear chart. The understanding of the competition between -decay and SF channels in SH nuclei is, therefore, of crucial importance for our ability to map the SH region and to assess its extent.
Purpose: We perform self-consistent calculations of the competing decay modes of even-even SH isotopes with 108 Z 126 and 148 N 188.
Methods: We use the state-of-the-art computational framework based on self-consistent symmetry-unrestricted nuclear density functional theory capable of describing the competition between nuclear attraction and electrostatic repulsion. We apply the SkM* Skyrme energy density functional. The collective mass tensor of the fissioning superfluid nucleus is computed by means of the cranking approximation to the adiabatic time-dependent Hartree-Fock-Bogoliubov (HFB) approach. This paper constitutes a systematic self-consistent study of spontaneous fission in the SH region, carried out at a full HFB level, that simultaneously takes into account both triaxiality and reflection asymmetry.
Results: Breaking axial symmetry and parity turns out to be crucial for a realistic estimate of collective action; it results in lowering SF lifetimes by more than 7 orders of magnitude in some cases. We predict two competing SF modes: reflection symmetric modes and reflection asymmetric modes.
Conclusions: The shortest-lived SH isotopes decay by SF; they are expected to lie in a narrow corridor formed by 280Hs, 284Fl, and 118284Uuo that separates the regions of SH nuclei synthesized in cold-fusion and hot-fusion reactions. The region of long-lived SH nuclei is expected to be centered on 294Ds with a total half-life of 1.5 days. Our survey provides a solid benchmark for the future improvements of self-consistent SF calculations in the region of SH nuclei.
Gillespie, Dirk
2013-10-01
An algorithm to approximately calculate the partition function (and subsequently ensemble averages) and density of states of lattice spin systems through non-Monte-Carlo random sampling is developed. This algorithm (called the sampling-the-mean algorithm) can be applied to models where the up or down spins at lattice nodes interact to change the spin states of other lattice nodes, especially non-Ising-like models with long-range interactions such as the biological model considered here. Because it is based on the Central Limit Theorem of probability, the sampling-the-mean algorithm also gives estimates of the error in the partition function, ensemble averages, and density of states. Easily implemented parallelization strategies and error minimizing sampling strategies are discussed. The sampling-the-mean method works especially well for relatively small systems, systems with a density of energy states that contains sharp spikes or oscillations, or systems with little a priori knowledge of the density of states.
Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos
2014-12-05
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.
Density functional theory and conductivity studies of boron-based anion receptors
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Leung, Kevin; Chaudhari, Mangesh I.; Rempe, Susan B.; Fenton, Kyle R.; Pratt, III, Harry D.; Staiger, Chad L.; Nagasubramanian, Ganesan
2015-07-10
Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor ismoreÂ Â» sufficiently electrophilic that organic solvent molecules compete with Fâ€“ for boron-site binding, and specific solvent effects must be considered when predicting its Fâ€“ affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both Fâ€“ and organic solvent molecules. After accounting for specific solvent effects, however, its net Fâ€“ affinity is about the same as the simple oxalate-based anion receptor. Lastly, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated Fâ€“ ions.Â«Â less
Density functional study of CaN mono and bilayer on Cu(001)
Zahedifar, Maedeh; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of)] [Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of)
2014-01-15
Density functional - pseudopotential calculations are performed to provide first-principles insights into magnetic behaviour of bulk CaN and CaN monolayers on Cu(001) in the rock-salt (RS) and zinc-blende (ZB) structures. Our results indicate that both RS- and ZB-CaN exhibit half-metallic ferromagnetism originated from the incomplete 2p shell of the nitrogen ion. In contrast to the bulk CaN, the CaN monolayers on Cu(001) generally favor ZB structure. We argue that the more stable ZB-CaN thin films on Cu(001) are nonmagnetic, because of strong Cu-N bonding at the interface, while the less stable Ca terminated ZB-CaN thin films exhibit half-metallic ferromagnetism. The transition path between the high energy ferromagnetic and the stable nonmagnetic configurations of the ZB-CaN monolayer on Cu(001) are studied by using the nudged elastic band method. We observe a two stages transition and an activation barrier of about 1.18 eV in the minimum energy path of this transition.
Density functional theory and conductivity studies of boron-based anion receptors
Leung, Kevin; Chaudhari, Mangesh I.; Rempe, Susan B.; Fenton, Kyle R.; Pratt, III, Harry D.; Staiger, Chad L.; Nagasubramanian, Ganesan
2015-07-10
Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor is sufficiently electrophilic that organic solvent molecules compete with F^{–} for boron-site binding, and specific solvent effects must be considered when predicting its F^{–} affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both F^{–} and organic solvent molecules. After accounting for specific solvent effects, however, its net F^{–} affinity is about the same as the simple oxalate-based anion receptor. Lastly, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated F^{–} ions.
Electronic transport properties of one dimensional lithium nanowire using density functional theory
Thakur, Anil; Kumar, Arun; Chandel, Surjeet; Ahluwalia, P. K.
2015-05-15
Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.
Comparative Density Functional Study of Methanol Decomposition on Cu4 and Co4 Clusters
Mehmood, Faisal; Greeley, Jeffrey P.; Zapol, Peter; Curtiss, Larry A.
2010-11-18
A density functional theory study of the decomposition of methanol on Cu4 and Co4 clusters is presented. The reaction intermediates and activation barriers have been determined for reaction steps to form H2 and CO. For both clusters, methanol decomposition initiated by C-H and O-H bond breaking was investigated. In the case of a Cu4 cluster, methanol dehydrogenation through hydroxymethyl (CH2OH), hydroxymethylene (CHOH), formyl (CHO), and carbon monoxide (CO) is found to be slightly more favorable. For a Co4 cluster, the dehydrogenation pathway through methoxy (CH3O) and formaldehyde (CH2O) is slightly more favorable. Each of these pathways results in formation of CO and H2. The Co cluster pathway is very favorable thermodynamically and kinetically for dehydrogenation. However, since CO binds strongly, it is likely to poison methanol decomposition to H2 and CO at low temperatures. In contrast, for the Cu cluster, CO poisoning is not likely to be a problem since it does not bind strongly, but the dehydrogenation steps are not energetically favorable. Pathways involving C-O bond cleavage are even less energetically favorable. The results are compared to our previous study of methanol decomposition on Pd4 and Pd8 clusters. Finally, all reaction energy changes and transition state energies, including those for the Pd clusters, are related in a linear, Broensted-Evans-Polanyi plot.
2007 Time_Dependent Density-Functional Therory (July 15-20, 2007 Colby College, Maine)
Ullrich Carsten Nancy Ryan Gray
2008-09-19
Time-dependent density-functional theory (TDDFT) provides an efficient, elegant, and formally exact way of describing the dynamics of interacting many-body quantum systems, circumventing the need for solving the full time-dependent Schroedinger equation. In the 20 years since it was first rigorously established in 1984, the field of TDDFT has made rapid and significant advances both formally as well as in terms of successful applications in chemistry, physics and materials science. Today, TDDFT has become the method of choice for calculating excitation energies of complex molecules, and is becoming increasingly popular for describing optical and spectroscopic properties of a variety of materials such as bulk solids, clusters and nanostructures. Other growing areas of applications of TDDFT are nonlinear dynamics of strongly excited electronic systems and molecular electronics. The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. The conference will bring together experts with a diverse background in chemistry, physics, and materials science.
Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei
2015-05-14
Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication. This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gomez-Lazaro, Emilio; Bueso, Maria C.; Kessler, Mathieu; Martin-Martinez, Sergio; Zhang, Jie; Hodge, Bri -Mathias; Molina-Garcia, Angel
2016-02-02
Here, the Weibull probability distribution has been widely applied to characterize wind speeds for wind energy resources. Wind power generation modeling is different, however, due in particular to power curve limitations, wind turbine control methods, and transmission system operation requirements. These differences are even greater for aggregated wind power generation in power systems with high wind penetration. Consequently, models based on one-Weibull component can provide poor characterizations for aggregated wind power generation. With this aim, the present paper focuses on discussing Weibull mixtures to characterize the probability density function (PDF) for aggregated wind power generation. PDFs of wind power datamoreÂ Â» are firstly classified attending to hourly and seasonal patterns. The selection of the number of components in the mixture is analyzed through two well-known different criteria: the Akaike information criterion (AIC) and the Bayesian information criterion (BIC). Finally, the optimal number of Weibull components for maximum likelihood is explored for the defined patterns, including the estimated weight, scale, and shape parameters. Results show that multi-Weibull models are more suitable to characterize aggregated wind power data due to the impact of distributed generation, variety of wind speed values and wind power curtailment.Â«Â less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei
2015-05-14
Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.moreÂ Â» This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electronâ€“phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.Â«Â less
Maeta, Takahiro; Sueoka, Koji
2014-08-21
Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.
Near surface stoichiometry in UO_{2}: A density functional theory study
Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd
2015-08-01
The mechanisms of oxygen stoichiometry variation in UO_{2} at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO_{2} near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO_{2} have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO_{2}. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO_{2} prefers to be hypostoichiometric, although the surface is near-stoichiometric.
Near surface stoichiometry in UO2: A density functional theory study
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd
2015-08-01
The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variationmoreÂ Â» is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.Â«Â less
Ribeiro, M.
2015-06-21
Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.
Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom
2014-05-14
We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (?) of Hartree-Fock exchange ranging from ? = 0 to ? = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.
Magnetism in undoped ZnS studied from density functional theory
Xiao, Wen-Zhi E-mail: llwang@hun.edu.cn; Rong, Qing-Yan; Xiao, Gang; Wang, Ling-ling E-mail: llwang@hun.edu.cn; Meng, Bo
2014-06-07
The magnetic property induced by the native defects in ZnS bulk, thin film, and quantum dots are investigated comprehensively based on density functional theory within the generalized gradient approximation + Hubbard U (GGA?+?U) approach. We find the origin of magnetism is closely related to the introduction of hole into ZnS systems. The relative localization of S-3p orbitals is another key to resulting in unpaired p-electron, due to Hund's rule. For almost all the ZnS systems under study, the magnetic moment arises from the S-dangling bonds generated by Zn vacancies. The charge-neutral Zn vacancy, Zn vacancy in 1? charge sate, and S vacancy in the 1+ charge sate produce a local magnetic moment of 2.0, 1.0, and 1.0??{sub B}, respectively. The Zn vacancy in the neutral and 1? charge sates are the important cause for the ferromagnetism in ZnS bulk, with a Curie temperature (T{sub C}) above room temperature. For ZnS thin film with clean (111) surfaces, the spins on each surface are ferromagnetically coupled but antiferromagnetically coupled between two surfaces, which is attributable to the internal electric field between the two polar (111) surfaces of the thin film. Only surface Zn vacancies can yield local magnetic moment for ZnS thin film and quantum dot, which is ascribed to the surface effect. Interactions between magnetic moments on S-3p states induced by hole-doping are responsible for the ferromagnetism observed experimentally in various ZnS samples.
Alfred L. Frechette, M.D. COYYISIIONE~
Office of Legacy Management (LM)
Alfred L. Frechette, M.D. - COYYISIIONE~ , 5i7 StrcOm 02X/ Room 770 Tel: (6171 727-2660 October 15. 1979 \+ * Dr. William Mot? DOE Environmental Control Division ' Mail Stop E2Gl Washington, D.C. 20545 Re: Uranium in the Woburn Dump Dear Dr. Mott: The Massachusetts Department of Public Health has been informed that uranium ore was disposed of in a dump site in Woburn, Massachusetts sometime in 1960. x. -.. ' The National Lead Company, was under contract with a federal agency to assay uranium ore
Oshiyama, Atsushi Iwata, Jun-Ichi; Uchida, Kazuyuki; Matsushita, Yu-Ichiro
2015-03-21
We show that our real-space finite-difference scheme allows us to perform density-functional calculations for nanometer-scale targets containing more than 100?000 atoms. This real-space scheme is applied to twisted bilayer graphene, clarifying that Moiré pattern induced in the slightly twisted bilayer graphene drastically modifies the atomic and electronic structures.
DOE - Office of Legacy Management -- W R Grace Co - Curtis Bay - MD 01
Office of Legacy Management (LM)
- Curtis Bay - MD 01 FUSRAP Considered Sites W.R. Grace Co., MD Alternate Name(s): W.R. Grace Rare Earths, Inc. Davison Chemical Division Curtis Bay Plant MD.01-2 MD.01-3 Location: Curtis Bay, Baltimore, Maryland MD.01-2 Historical Operations: Conducted developmental research and thorium extraction from monazite ore for AEC. MD.01-6 Eligibility Determination: Eligible MD.01-2 Radiological Survey(s): Assessment Surveys MD.01-3 MD.01-4 MD.01-5 MD.01-6 Site Status: Cleanup in progress by U.S. Army
Mentel, ?. M.; Meer, R. van; Gritsenko, O. V.; Baerends, E. J.
2014-06-07
For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.
Mardirossian, Narbe; Head-Gordon, Martin
2014-05-14
The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.
Relativistic energy density functionals: Low-energy collective states of {sup 240}Pu and {sup 166}Er
Li, Z. P.; Niksic, T.; Vretenar, D.; Ring, P.; Meng, J.
2010-06-15
The empirical relativistic density-dependent, point-coupling energy density functional, adjusted exclusively to experimental binding energies of a large set of deformed nuclei with Aapprox =150-180 and Aapprox =230-250, is tested with spectroscopic data for {sup 166}Er and {sup 240}Pu. Starting from constrained self-consistent triaxial relativistic Hartree-Bogoliubov calculations of binding energy maps as functions of the quadrupole deformation in the beta-gamma plane, excitation spectra and E2 transition probabilities are calculated as solutions of the corresponding microscopic collective Hamiltonian in five dimensions for quadrupole vibrational and rotational degrees of freedom and compared with available data on low-energy collective states.
The structure of mixed {sup 3}He-{sup 4}He droplets doped with OCS: A density functional approach
Leal, Antonio; Mateo, David; Pi, Martí; Barranco, Manuel [Departament ECM, Facultat de Física and IN2UB, Universitat de Barcelona, Diagonal 645, 08028 Barcelona (Spain)] [Departament ECM, Facultat de Física and IN2UB, Universitat de Barcelona, Diagonal 645, 08028 Barcelona (Spain); Navarro, Jesús [IFIC (CSIC-Universidad de Valencia), P.O. Box 22085, E-46071 Valencia (Spain)] [IFIC (CSIC-Universidad de Valencia), P.O. Box 22085, E-46071 Valencia (Spain)
2013-11-07
We have investigated the structure and energetics of mixed {sup 3}He-{sup 4}He droplets doped with a carbonyl sulfide molecule within a density functional approach considering a small but finite temperature of 0.1 K. The molecule is treated as an external field to which the helium droplet is attached. The energetics and appearance of these droplets are discussed for selected numbers of helium atoms, identifying the first magic numbers of the fermionic component.
Dobaczewski, J.; Afanasjev, A. V.; Bender, M.; Shi, Yue
2015-07-29
In this study, we calculate properties of the ground and excited states of nuclei in the nobelium region for proton and neutron numbers of 92 ? Z ? 104 and 144 ? N ? 156, respectively. We use three different energy-density-functional (EDF) approaches, based on covariant, Skyrme, and Gogny functionals, each with two different parameter sets. A comparative analysis of the results obtained for quasiparticle spectra, odd–even and two-particle mass staggering, and moments of inertia allows us to identify single-particle and shell effects that are characteristic to these different models and to illustrate possible systematic uncertainties related to using the EDF modelling.
Mirtschink, André; Gori-Giorgi, Paola; Umrigar, C. J.; Morgan, John D.
2014-05-14
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate exchange-correlation functional based on the exact strong-coupling limit of the Hohenberg-Kohn functional on the prototypical case of the He isoelectronic series with varying nuclear charge Z < 2, which includes weakly bound negative ions and a quantum phase transition at a critical value of Z, representing a big challenge for density functional theory. We use accurate wavefunction calculations to validate our results, comparing energies and Kohn-Sham potentials, thus also providing useful reference data close to and at the quantum phase transition. We show that our functional is able to bind H{sup ?} and to capture in general the physics of loosely bound anions, with a tendency to strongly overbind that can be proven mathematically. We also include corrections based on the uniform electron gas which improve the results.
Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris; Garzon, Fernando; Henson, Neil J.
2014-10-05
The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.
Phillips, D; Roeske, F; Burnham, A
2007-06-26
X-ray computer tomography scans of artificially aged PETN seem to indicate shrinkage of material and, by extension, an increased high explosive density, resulting in potential separation of the HE from the header/bridge foil. We have investigated these phenomena by mimicking this shrinkage of material (load density). Thus, we have evaluated various induced gaps between the exploding bridge foil and the PETN in our custom detonators by changing both specific surface area - recognizing crystal morphology changes - and load density. Analyses for these data include absolute function time relative to bridge burst and careful evaluation of the detonation wave breakout curvature, using an electronic streak camera for wave capture, in cases where the bridge foil (exploding bridge wire - EBW style) initiation successfully traverses the gap (a 'go' condition). In addition, a fireset with subnanosecond trigger jitter was used for these tests allowing easy comparison of relative 'go' function times. Using the same test matrix and fine-tuning the induced gap, a second, smaller subset of these experiments were performed to provide additional insight as to what conditions we might expect detonator anomalies/failure.
Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu
2014-12-14
The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.
Sjostrom, Travis; Crockett, Scott
2015-09-02
The liquid regime equation of state of silicon dioxide SiO_{2} is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the Î±-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO_{2}.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Sjostrom, Travis; Crockett, Scott
2015-09-02
The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the Î±-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a newmoreÂ Â» liquid regime equation of state table for SiO2.Â«Â less
DOE - Office of Legacy Management -- Max Zuckerman and Sons Inc - MD 04
Office of Legacy Management (LM)
Inc - MD 04 FUSRAP Considered Sites Site: MAX ZUCKERMAN & SONS, INC. (MD.04 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: Maryland Alloys Corporation MD.04-1 Location: 5245 Fairlawn Avenue , Baltimore , Maryland MD.04-2 Evaluation Year: 1994 MD.04-1 MD.04-3 Site Operations: Scrap metals broker that arranged purchases of materials for third party buyers. MD.04-2 MD.04-4 Site Disposition: Eliminated - Potential for contamination remote MD.04-3
Ploetz, Elizabeth A.; Smith, Paul E.
2015-03-07
Kirkwood-Buff or Fluctuation Solution Theory can be used to provide experimental pair fluctuations, and/or integrals over the pair distribution functions, from experimental thermodynamic data on liquid mixtures. Here, this type of approach is used to provide triplet and quadruplet fluctuations, and the corresponding integrals over the triplet and quadruplet distribution functions, in a purely thermodynamic manner that avoids the use of structure factors. The approach is then applied to binary mixtures of water + methanol and benzene + methanol over the full composition range under ambient conditions. The observed correlations between the different species vary significantly with composition. The magnitude of the fluctuations and integrals appears to increase as the number of the most polar molecule involved in the fluctuation or integral also increases. A simple physical picture of the fluctuations is provided to help rationalize some of these variations.
QCD at nonzero density and canonical partition functions with Wilson fermions
Alexandru, Andrei; Wenger, Urs
2011-02-01
We present a reduction method for Wilson-Dirac fermions with nonzero chemical potential which generates a dimensionally reduced fermion matrix. The size of the reduced fermion matrix is independent of the temporal lattice extent and the dependence on the chemical potential is factored out. As a consequence the reduced matrix allows a simple evaluation of the Wilson fermion determinant for any value of the chemical potential and hence the exact projection to the canonical partition functions.
ERSUG Meeting: June 25-26, 1996 (Germantown, MD)
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ERSUG Meeting: June 25-26, 1996 (Germantown, MD) Dates June 25, 26th, 1996 Location The Hampton Inn Germantown, MD Notes and Action Items ERSUG Action Items from June 1996 meeting at Germantown, MD Get DOE staff on mailers for broadcast of ERSUG issues Responsibility: Kendall and Kitchens Review and comment on ERSUG Proposal to SAC Responsibility: All of ERSUG Comments to Rick Kendall by July 17th email: ra_kendall@pnl.gov Fax : (509) 375-6631 Review and comment on Requirements Document
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Dobaczewski, J.; Afanasjev, A. V.; Bender, M.; Robledo, L. M.; Shi, Yue
2015-07-29
In this study, we calculate properties of the ground and excited states of nuclei in the nobelium region for proton and neutron numbers of 92 â‰¤ Z â‰¤ 104 and 144 â‰¤ N â‰¤ 156, respectively. We use three different energy-density-functional (EDF) approaches, based on covariant, Skyrme, and Gogny functionals, each with two different parameter sets. A comparative analysis of the results obtained for quasiparticle spectra, oddâ€“even and two-particle mass staggering, and moments of inertia allows us to identify single-particle and shell effects that are characteristic to these different models and to illustrate possible systematic uncertainties related to using themoreÂ Â» EDF modelling.Â«Â less
Banai, R. E.; Brownson, J. R. S.; Burton, L. A.; Walsh, A.; Choi, S. G. To, B.; Hofherr, F.; Sorgenfrei, T.; Cröll, A.
2014-07-07
We report on the anisotropic optical properties of single-crystal tin monosulfide (SnS). The components ?{sub a}, ?{sub b}, and ?{sub c} of the pseudodielectric-function tensor (?)=(??)+i(??) spectra are taken from 0.73 to 6.45 eV by spectroscopic ellipsometry. The measured (?) spectra are in a good agreement with the results of the calculated dielectric response from hybrid density functional theory. The (?) spectra show the direct band-gap onset and a total of eight above-band-gap optical structures that are associated with the interband-transition critical points (CPs). We obtain accurate CP energies by fitting analytic CP expressions to second-energy-derivatives of the (?) data. Their probable electronic origins and implications for photovoltaic applications are discussed.
Boereboom, J. M.; Wijzenbroek, M.; Somers, M. F.; Kroes, G. J.
2013-12-28
Recently, an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) was used to study several reactive scattering experiments of H{sub 2} on Cu(111). It was possible to obtain chemical accuracy (1 kcal/mol ? 4.2 kJ/mol), and therefore, accurately model this paradigmatic example of activated H{sub 2} dissociation on a metal surface. In this work, the SRP-DFT methodology is applied to the dissociation of hydrogen on a Pd(111) surface, in order to test whether the SRP-DFT approach is also applicable to non-activated H{sub 2}-metal systems. In the calculations, the Born–Oppenheimer static surface approximations are used. A comparison to molecular beam sticking experiments, performed at incidence energies ?125 meV, on H{sub 2} + Pd(111) suggested the PBE-vdW [where the Perdew, Burke, and Ernzerhof (PBE) correlation is replaced by van der Waals correlation] functional as a candidate SRP density functional describing the reactive scattering of H{sub 2} on Pd(111). Unfortunately, quantum dynamics calculations are not able to reproduce the molecular beam sticking results for incidence energies <125 meV. From a comparison to initial state-resolved (degeneracy averaged) sticking probabilities it seems clear that for H{sub 2} + Pd(111) dynamic trapping and steering effects are important, and that these effects are not yet well modeled with the potential energy surfaces considered here. Applying the SRP-DFT method to systems where H{sub 2} dissociation is non-activated remains difficult. It is suggested that a density functional that yields a broader barrier distribution and has more non-activated pathways than PBE-vdW (i.e., non-activated dissociation at some sites but similarly high barriers at the high energy end of the spectrum) should allow a more accurate description of the available experiments. Finally, it is suggested that new and better characterized molecular beam sticking experiments be done on H{sub 2} + Pd(111), to facilitate the development of a more accurate theoretical description of this system.
DOE - Office of Legacy Management -- Armco-Rustless Iron and Steel - MD 03
Office of Legacy Management (LM)
Armco-Rustless Iron and Steel - MD 03 FUSRAP Considered Sites Site: Armco-Rustless Iron & Steel (MD.03 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: ARMCO Baltimore Works MD.03-1 Location: Baltimore , Maryland MD.03-2 Evaluation Year: 1987 MD.03-1 Site Operations: Test rolling of uranium billets. MD.03-2 MD.03-3 Site Disposition: Eliminated - Potential for contamination remote due to limited quantity of material and duration of test MD.03-1
Shankar Subramaniam
2009-04-01
This final project report summarizes progress made towards the objectives described in the proposal entitled “Developing New Mathematical Models for Multiphase Flows Based on a Fundamental Probability Density Function Approach”. Substantial progress has been made in theory, modeling and numerical simulation of turbulent multiphase flows. The consistent mathematical framework based on probability density functions is described. New models are proposed for turbulent particle-laden flows and sprays.
Farberow, Carrie A.; Dumesic, James A.; Mavrikakis, Manos
2014-10-03
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic structure calculations based on periodic, self-consistent density functional theory(DFT-GGA, PW91) are employed to obtain thermodynamic and kinetic parameters for proposed reaction schemes on Pt(111). The surface of Pt(111) during NO reduction by H? at low temperatures is predicted to operate at a high NO coverage, and this environment is explicitly taken into account in the DFT calculations. Maximum rate analyses are performed to assess the most likely reaction mechanisms leading to formation of N?O, the major product observed experimentally at low temperatures. The results of these analyses suggest that the reaction most likely proceeds via the addition of at least two H atoms to adsorbed NO, followed by cleavage of the N-O bond.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.
2015-03-04
In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al2Si2O5(OH)4 stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birchâ€“Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7â€“3.0% from room temperature up to its thermal stability limit.
Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.
2015-03-04
In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al_{2}Si_{2}O_{5}(OH)_{4} stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birch–Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7–3.0% from room temperature up to its thermal stability limit.
Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A. E-mail: mcgl@qb.ffyb.uba.ar; Lebrero, Mariano C. González E-mail: mcgl@qb.ffyb.uba.ar
2014-04-28
This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.
Mehmood, F.; Pachter, R.
2014-04-28
In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS{sub 2} and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO{sub 2} substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS{sub 2} as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity.
Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de
2014-05-21
We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup ?}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4?}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.
Cummins MD & HD Accessory Hybridization CRADA -Annual Report FY15
Deter, Dean D.
2015-10-01
There are many areas of MD and HD vehicles that can be improved by new technologies and optimized control strategies. Component optimization and idle reduction need to be addressed, this is best done by a two part approach that includes selecting the best component technology, and/or architecture, and optimized controls that are vehicle focused. While this is a common focus in the light duty industry it has been gaining momentum in the MD and HD market as the market gets more competitive and the regulations become more stringent. When looking into systems optimization and idle reduction technologies, affected vehicle systems must first be considered, and if possible included in the new architecture to get the most benefit out of these new capabilities. Typically, when looking into idle reduction or component optimization for MD/HD, the vehicle s accessories become a prime candidate for electrification or hybridization. While this has already been studied on light duty vehicles (especially on hybrids and electric vehicles) it has not made any head way or market penetration in most MD and HD applications. If hybrids and electric MD and HD vehicles begin to break into the market this would be a necessary step into the ability to make those vehicles successful by allowing for independent, optimized operation separate from the engine.
CoMD Implementation Suite in Emerging Programming Models
Energy Science and Technology Software Center (OSTI)
2014-09-23
CoMD-Em is a software implementation suite of the CoMD [4] proxy app using different emerging programming models. It is intended to analyze the features and capabilities of novel programming models that could help ensure code and performance portability and scalability across heterogeneous platforms while improving programmer productivity. Another goal is to provide the authors and venders with some meaningful feedback regarding the capabilities and limitations of their models. The actual application is a classical molecularmoreÂ Â» dynamics (MD) simulation using either the Lennard-Jones method (LJ) or the embedded atom method (EAM) for primary particle interaction. The code can be extended to support alternate interaction models. The code is expected ro run on a wide class of heterogeneous hardware configurations like shard/distributed/hybrid memory, GPU's and any other platform supported by the underlying programming model.Â«Â less
Stout, Ray B.
2008-07-01
Future designs of nuclear fuels require an increased understanding of fission gas bubble density evolution. Derivations will be provided for a generic Boltzmann bubble density evolution equation, a bubble density deformation field equation, and a Cauchy stress/bubble-pressure equilibrium equation. (author)
Chrissanthopoulos, A.; Jovari, P.; Kaban, I.; Gruner, S.; Kavetskyy, T.; Borc, J.; Wang, W.; Ren, J.; Chen, G.; Yannopoulos, S.N.
2012-08-15
We report an investigation of the structure and vibrational modes of Ge-In-S-AgI bulk glasses using X-ray diffraction, EXAFS spectroscopy, Reverse Monte-Carlo (RMC) modelling, Raman spectroscopy, and density functional theoretical (DFT) calculations. The combination of these techniques made it possible to elucidate the short- and medium-range structural order of these glasses. Data interpretation revealed that the AgI-free glass structure is composed of a network where GeS{sub 4/2} tetrahedra are linked with trigonal InS{sub 3/2} units; S{sub 3/2}Ge-GeS{sub 3/2} ethane-like species linked with InS{sub 4/2}{sup -} tetrahedra form sub-structures which are dispersed in the network structure. The addition of AgI into the Ge-In-S glassy matrix causes appreciable structural changes, enriching the Indium species with Iodine terminal atoms. The existence of trigonal species InS{sub 2/2}I and tetrahedral units InS{sub 3/2}I{sup -} and InS{sub 2/2}I{sub 2}{sup -} is compatible with the EXAFS and RMC analysis. Their vibrational properties (harmonic frequencies and Raman activities) calculated by DFT are in very good agreement with the experimental values determined by Raman spectroscopy. - Graphical abstract: Experiment (XRD, EXAFS, RMC, Raman scattering) and density functional calculations are employed to study the structure of AgI-doped Ge-In-S glasses. The role of mixed structural units as illustrated in the figure is elucidated. Highlights: Black-Right-Pointing-Pointer Doping Ge-In-S glasses with AgI causes significant changes in glass structure. Black-Right-Pointing-Pointer Experiment and DFT are combined to elucidate short- and medium-range structural order. Black-Right-Pointing-Pointer Indium atoms form both (InS{sub 4/2}){sup -} tetrahedra and InS{sub 3/2} planar triangles. Black-Right-Pointing-Pointer (InS{sub 4/2}){sup -} tetrahedra bond to (S{sub 3/2}Ge-GeS{sub 3/2}){sup 2+} ethane-like units forming neutral sub-structures. Black-Right-Pointing-Pointer Mixed chalcohalide species (InS{sub 3/2}I){sup -} offer vulnerable sites for the uptake of Ag{sup +}.
DOE - Office of Legacy Management -- Naval Ordnance Laboratory - MD 0-03
Office of Legacy Management (LM)
Laboratory - MD 0-03 FUSRAP Considered Sites Site: NAVAL ORDNANCE LABORATORY (MD.0-03 ) Eliminated from further consideration under FUSRAP - Referred to DOD Designated Name: Not Designated Alternate Name: Naval Ordnance Laboratory - White Oak Location: White Oak Area , Silver Spring , Maryland MD.0-03-1 MD.0-03-2 Evaluation Year: 1987 MD.0-03-2 Site Operations: Research and development - may have involved radioactive materials because the site was identified on a 1955 Accountability Station
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Chen, Sow-Hsin; Lagi, Marco; Chu, Xiang-qiang; Zhang, Yang; Kim, Chansoo; Faraone, Antonio; Fratini, Emiliano; Baglioni, Piero
2010-01-01
This review article describes our neutron scattering experiments made in the past four years for the understanding of the single-particle (hydrogen atom) dynamics of a protein and its hydration water and the strong coupling between them. We found that the key to this strong coupling is the existence of a fragile-to-strong dynamic crossover (FSC) phenomenon occurring at around T L = 225Â±5 K in the hydration water. On lowering of the temperature toward FSC, the structure of hydration water makes a transition from predominantly the high density form (HDL), a more fluid state, to predominantly the low density formmoreÂ Â» (LDL), a less fluid state, derived from the existence of a liquidâ€“liquid critical point at an elevated pressure. We show experimentally that this sudden switch in the mobility of hydration water on Lysozyme, B-DNA and RNA triggers the dynamic transition, at a temperature T D = 220 K, for these biopolymers. In the glassy state, below T D , the biopolymers lose their vital conformational flexibility resulting in a substantial diminishing of their biological functions. We also performed molecular dynamics (MD) simulations on a realistic model of hydrated lysozyme powder, which confirms the existence of the FSC and the hydration level dependence of the FSC temperature. Furthermore, we show a striking feature in the short time relaxation ( Î˛ -relaxation) of protein dynamics, which is the logarithmic decay spanning 3 decades (from ps to ns). The long time Î± -relaxation shows instead a diffusive behavior, which supports the liquid-like motions of protein constituents. We then discuss our recent high-resolution X-ray inelastic scattering studies of globular proteins, Lysozyme and Bovine Serum Albumin. We were able to measure the dispersion relations of collective, intra-protein phonon-like excitations in these proteins for the first time. We found that the phonon energies show a marked softening and at the same time their population increases substantially in a certain wave vector range when temperature crosses over the T D . Thus the increase of biological activities above T D has positive correlation with activation of slower and large amplitude collective motions of a protein.Â«Â less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Rudin, Sven P.; Johnson, David C.
2015-04-30
Among composite materials that layer constituent substances of nanoscale thicknesses, [(SnSe)1+y ]m(VSe2)n emerges as an example where the constituents retain incommensurate lattice structures. Perpendicular to the stacking direction, the system exhibits random translations and random rotations on average, i.e., turbostratic disorder, with local regions showing twelvefold diffraction patterns. Earlier theoretical work on these structures showed that combining density functional theory with an empirical treatment of the van der Waals interaction gave structural parameters in good agreement with experiment, but no attempt was made to examine the relative orientations. Here we approximate the extended system with one extended constituent and onemoreÂ Â» finite constituent, which allows the treatment of all relative orientations on equal footing. Furthermore, the calculations show how the twelvefold periodicity follows from how the ions of the SnSe layer lock in with favored positions relative to the VSe2 layer, and the associated energy scale supports arguments for the overall turbostratic disorder.Â«Â less
Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3
Wang, Yun; Huang, Jingsong; Sumpter, Bobby G; Zhang, Haimin; Liu, Porun; Yang, Huagui; Zhao, Huijun
2015-01-01
Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms, which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.
Walsh, Aron; Wei, S.-H.; Yan Yanfa; Al-Jassim, M. M.; Turner, John A.; Woodhouse, Michael; Parkinson, B. A.
2007-10-15
A systematic study of nine binary and ternary spinel oxides formed from Co, Al, and Fe is presented by means of density functional theory. Analysis of the structural, magnetic, and electronic properties through the series of materials is carried out. Preference for the octahedral spinel sites are found in the order Fe
Veals, Jeffrey D.; Thompson, Donald L.
2014-04-21
Density functional theory and ab initio methods are employed to investigate decomposition pathways of 1,3,3-trinitroazetidine initiated by unimolecular loss of NO{sub 2} or HONO. Geometry optimizations are performed using M06/cc-pVTZ and coupled-cluster (CC) theory with single, double, and perturbative triple excitations, CCSD(T), is used to calculate accurate single-point energies for those geometries. The CCSD(T)/cc-pVTZ energies for NO{sub 2} elimination by N–N and C–N bond fission are, including zero-point energy (ZPE) corrections, 43.21 kcal/mol and 50.46 kcal/mol, respectively. The decomposition initiated by trans-HONO elimination can occur by a concerted H-atom and nitramine NO{sub 2} group elimination or by a concerted H-atom and nitroalkyl NO{sub 2} group elimination via barriers (at the CCSD(T)/cc-pVTZ level with ZPE corrections) of 47.00 kcal/mol and 48.27 kcal/mol, respectively. Thus, at the CCSD(T)/cc-pVTZ level, the ordering of these four decomposition steps from energetically most favored to least favored is: NO{sub 2} elimination by N–N bond fission, HONO elimination involving the nitramine NO{sub 2} group, HONO elimination involving a nitroalkyl NO{sub 2} group, and finally NO{sub 2} elimination by C–N bond fission.
Successes and failures of Hubbard-corrected density functional theory. The case of Mg doped LiCoO2
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Santana Palacio, Juan A.; Kim, Jeongnim; Kent, Paul R.; Reboredo, Fernando A.
2014-10-28
We have evaluated the successes and failures of the Hubbard-corrected density functional theory approach to study Mg doping of LiCoO2. We computed the effect of the U parameter on the energetic, geometric, and electronic properties of two possible doping mechanisms: (1) substitution of Mg onto a Co (or Li) site with an associated impurity state and (2) formation of impurity-state-free complexes of substitutional Mg and point defects in LiCoO2. We find that formation of impurity states results in changes on the valency of Co in LiCoO2. Variation of the Co U shifts the energy of the impurity state, resulting inmoreÂ Â» energetic, geometric, and electronic properties that depend significantly on the specific value of U. In contrast, the properties of the impurity-state-free complexes are insensitive to U. These results identify reasons for the strong dependence on the doping properties on the chosen value of U and for the overall difficulty of achieving agreement with the experimentally known energetic and electronic properties of doped transition metal oxides such as LiCoO2.Â«Â less
Mehmood, F.; Greeley, J.; Zapol, P.; Curtiss, L. A.
2010-08-12
A density functional theory study of the decomposition of methanol on Cu{sub 4} and Co{sub 4} clusters is presented. The reaction intermediates and activation barriers have been determined for reaction steps to form H{sub 2} and CO. For both clusters, methanol decomposition initiated by C-H and O-H bond breaking was investigated. In the case of a Cu{sub 4} cluster, methanol dehydrogenation through hydroxymethyl (CH{sub 2}OH), hydroxymethylene (CHOH), formyl (CHO), and carbon monoxide (CO) is found to be slightly more favorable. For a Co{sub 4} cluster, the dehydrogenation pathway through methoxy (CH{sub 3}O) and formaldehyde (CH{sub 2}O) is slightly more favorable. Each of these pathways results in formation of CO and H{sub 2}. The Co cluster pathway is very favorable thermodynamically and kinetically for dehydrogenation. However, since CO binds strongly, it is likely to poison methanol decomposition to H{sub 2} and CO at low temperatures. In contrast, for the Cu cluster, CO poisoning is not likely to be a problem since it does not bind strongly, but the dehydrogenation steps are not energetically favorable. Pathways involving C-O bond cleavage are even less energetically favorable. The results are compared to our previous study of methanol decomposition on Pd{sub 4} and Pd{sub 8} clusters. Finally, all reaction energy changes and transition state energies, including those for the Pd clusters, are related in a linear, Broensted?Evans?Polanyi plot.
Khaliullin, Rustam Z.; Bell, Alexis T.
2002-09-05
Density functional theory was used to investigate the mechanism and kinetics of methanol oxidation to formaldehyde over vanadia supported on silica, titania, and zirconia. The catalytically active site was modeled as an isolated VO{sub 4} unit attached to the support. The calculated geometry and vibrational frequencies of the active site are in good agreement with experimental measurements both for model compounds and oxide-supported vanadia. Methanol adsorption is found to occur preferentially with the rupture of a V-O-M bond (M = Si, Ti, Zr) and with preferential attachment of a methoxy group to V. The vibrational frequencies of the methoxy group are in good agreement with those observed experimentally as are the calculated isobars. The formation of formaldehyde is assumed to occur via the transfer of an H atom of a methoxy group to the O atom of the V=O group. The activation energy for this process is found to be in the range of 199-214 kJ/mol and apparent activation energies for the overall oxidation of methanol to formaldehyde are predicted to lie in the range of 112-123 kJ/mol, which is significantly higher than that found experimentally. Moreover, the predicted turnover frequency (TOF) for methanol oxidation is found to be essentially independent of support composition, whereas experiments show that the TOF is 10{sup 3} greater for titania- and zirconia-supported vanadia than for silica-supported vanadia. Based on these findings, it is proposed that the formation of formaldehyde from methoxy groups may require pairs of adjacent VO{sub 4} groups or V{sub 2}O{sub 7} dimer structures.
Holmes, Sean T.; Dybowski, Cecil; Iuliucci, Robbie J.; Mueller, Karl T.
2014-10-28
A quantum-chemical method for modeling solid-state nuclear magnetic resonance chemical-shift tensors by calculations on large symmetry-adapted clusters of molecules is demonstrated. Four hundred sixty five principal components of the {sup 13}C chemical-shielding tensors of 24 organic materials are analyzed. The comparison of calculations on isolated molecules with molecules in clusters demonstrates that intermolecular effects can be successfully modeled using a cluster that represents a local portion of the lattice structure, without the need to use periodic-boundary conditions (PBCs). The accuracy of calculations which model the solid state using a cluster rivals the accuracy of calculations which model the solid state using PBCs, provided the cluster preserves the symmetry properties of the crystalline space group. The size and symmetry conditions that the model cluster must satisfy to obtain significant agreement with experimental chemical-shift values are discussed. The symmetry constraints described in the paper provide a systematic approach for incorporating intermolecular effects into chemical-shielding calculations performed at a level of theory that is more advanced than the generalized gradient approximation. Specifically, NMR parameters are calculated using the hybrid exchange-correlation functional B3PW91, which is not available in periodic codes. Calculations on structures of four molecules refined with density plane waves yield chemical-shielding values that are essentially in agreement with calculations on clusters where only the hydrogen sites are optimized and are used to provide insight into the inherent sensitivity of chemical shielding to lattice structure, including the role of rovibrational effects.
Zanatta, G.; Gottfried, C.; Silva, A. M.; Caetano, E. W. S.; Sales, F. A. M.; Freire, V. N.
2014-03-28
Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences ?a, ?b, ?c between theory and experiment were as small as 0.020, 0.051, and 0.022 Ĺ, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z???? and Z???? transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to ?3 ???, ?1 ???, and ?2 ??? transitions, respectively. ?-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p–carboxyl, C 2p–side chain, and C 2p–carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical anisotropy for the absorption and complex dielectric function, with more structured curves for incident light polarized along the 100 and 101 directions.
DOE - Office of Legacy Management -- Bendix Corp Frieze Division - MD 0-01
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Corp Frieze Division - MD 0-01 FUSRAP Considered Sites Site: BENDIX CORP., FRIEZE DIVISION (MD.0-01 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore , Maryland MD.0-01-1 Evaluation Year: 1987 MD.0-01-3 Site Operations: Produced "classified units" believed to be electronics components - no radioactive materials involved. MD.0-01-1 MD.0-01-3 Site Disposition: Eliminated - No radioactive materials handled at this
Kikkinides, E. S.; Monson, P. A.
2015-03-07
Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.
Aquino, Fredy W.; Govind, Niranjan; Autschbach, Jochen
2011-10-01
Density functional theory (DFT) calculations of NMR chemical shifts and molecular g-tensors with Gaussian-type orbitals are implemented via second-order energy derivatives within the scalar relativistic zeroth order regular approximation (ZORA) framework. Nonhybrid functionals, standard (global) hybrids, and range-separated (Coulomb-attenuated, long-range corrected) hybrid functionals are tested. Origin invariance of the results is ensured by use of gauge-including atomic orbital (GIAO) basis functions. The new implementation in the NWChem quantum chemistry package is verified by calculations of nuclear shielding constants for the heavy atoms in HX (X=F, Cl, Br, I, At) and H2X (X = O, S, Se, Te, Po), and Te chemical shifts in a number of tellurium compounds. The basis set and functional dependence of g-shifts is investigated for 14 radicals with light and heavy atoms. The problem of accurately predicting F NMR shielding in UF6-nCln, n = 1 to 6, is revisited. The results are sensitive to approximations in the density functionals, indicating a delicate balance of DFT self-interaction vs. correlation. For the uranium halides, the results with the range-separated functionals are mixed.
Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann
2015-09-14
A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
TO J. A. QuigUy, M.D. NATIONALLPADCW~
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J. A. QuigUy, M.D. NATIONALLPADCW~ OF oliI0 Cincbnati 39, Ohio September 23, 1960 TRIP RBPCRT TO PIONRBR DIVISION, BENDIX AVI4TIONC~ ION, DAVBNPQRT, SOWA,oNSEPTEMBR6-9,196O F. J. Klein CENTRAL FILE The purpose of this trip was tot (1) determine if a Bendix ronic energy cleaning system can clean uranium-contaminated drums to the extent of rcduciug the @ha ccmtazuinatiou level belav that required for sale as %oa-contaminatecl** by AEC Manual Chapter 5182-0s UOOO a dMlOO& average and at peak
Reshak, A.H.; Khan, Saleem Ayaz
2013-11-15
Graphical abstract: - Highlights: • FPLAPW method is used for calculating the electronic and optical properties of CdGa{sub 2}X{sub 4}. • Electronic and optical properties were calculated using LDA, GGA, EVGGA and mBJ. • Band gap conformed that CdGa{sub 2}X{sub 4} are semiconductors fit for UV and visible light. • The ECD shows that change in the bond length and bond nature affect the band gap. • The dielectric tensor components and its derivatives show considerable anisotropy. - Abstract: A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa{sub 2}X{sub 4} (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified Becke–Johnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa{sub 2}X{sub 4} (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa{sub 2}X{sub 4} (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa{sub 2}X{sub 4} (X = S, Se)
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Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang
2015-07-31
We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles methodmoreÂ Â» can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.Â«Â less
Silvestrelli, Pier Luigi; Ambrosetti, Alberto
2014-03-28
The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.
Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam
2013-11-15
A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the ??N direction; while in the cubic phase there is a direct-gap at the ? point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the ? point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.
BERAC Meeting February 18 - 19, 2009 North Bethesda, MD | U.S. DOE Office
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Science (SC) September 16-17, 2010 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting September 16-17, 2010 Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting September 16-17, 2010 Gaithersburg, MD Agenda .pdf file (8KB) Presentations Anna Palmisano
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Dunlap, B.I.; Brenner, D.W.; Mowrey, R.C.; Mintmire, J.W.; White, C.T. )
1990-05-15
Linear combination of Gaussian-type orbitals (LCGTO) --local-density-functional (LDF) cluster calculations give the interaction energy of two deuterium atoms in the interstices of titanium and palladium. Octahedral and tetrahedral interstices of the face-centered-cubic (fcc) lattice are modeled by six and four metal atoms, respectively. No short equilibrium separations, compared to the gas-phase equilibrium separation, are found even when expansion of the lattice and loading with additional deuterium and metal atoms are considered. The deuteron affinities of these clusters are in accord with the experimental site preference.
Nakata, Hiroya; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 ; Fedorov, Dmitri G.; Yokojima, Satoshi; Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 ; Kitaura, Kazuo; Sakurai, Minoru; Nakamura, Shinichiro
2014-04-14
We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.
Xu, Zhuo Gu, Bo; Mori, Michiyasu; Maekawa, Sadamichi; Ziman, Timothy
2015-05-07
We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The spin Hall angle (SHA) is obtained to be negative without the local correlation effects. After including the local correlation effects of the 5d orbitals of Ir impurities, the SHA becomes positive with realistic correlation parameters and consistent with experiment [Niimi et al., Phys. Rev. Lett. 106, 126601 (2011)]. Moreover, our analysis shows that the DFT?+?HF approach is a convenient and general method to study the influence of local correlation effects on the spin Hall effect.
BERAC Meeting September 5 2008 Gaithersburg MD | U.S. DOE Office...
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September 5 2008 Gaithersburg MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members ChargesReports...
Fahleson, Tobias; Norman, Patrick; Coriani, Sonia; Rizzo, Antonio; Rikken, Geert L. J. A.
2013-11-21
We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.
Long, Run; English, Niall J.
2011-04-04
The electronic structures of Mg/Ca- and/or Mo/W- (mono- and co-) doped anatase TiO{sub 2} have been investigated via generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof hybrid functional for exchange-correlation (J. Heyd et al., [J. Chem. Phys. 118, 8207 (2003)], J. Heyd et al., [J. Chem. Phys. 124, 219906 (2006)], and J. Paier et al., [J. Chem. Phys. 125, 249901 (2006)]), in the context of density functional theory. Gap narrowing is small for monodoping, which also creates impuritiy bands in the ''forbidden gap,'' either as acceptor or donor states, limiting possible utility as visible-light photocatalysts. However, codoping of Mg/Ca and Mo/W not only induces appreciable gap narrowing, but also serves to passivate the impurity bands, which can harvest visible-light to a greater extent. Considering ionic radii, Mg and Mo should constitute the best cation-pair.
Afshar, Mahdi; Sargolzaei, Mohsen
2013-11-15
We have demonstrated electronic structure and magnetic properties of Cu{sub 3}, Ag{sub 3} and Au{sub 3} trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21?{sub B} was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.
Kawaguchi, Yoshizo; Sasaki, Fumio; Mochizuki, Hiroyuki; Ishitsuka, Tomoaki; Tomie, Toshihisa; Ootsuka, Teruhisa; Watanabe, Shuji; Shimoi, Yukihiro; Yamao, Takeshi; Hotta, Shu
2013-02-28
We have investigated electronic states in the valence electron bands for the thin films of three thiophene/phenylene co-oligomer (TPCO) compounds, 2,5-bis(4-biphenylyl)thiophene (BP1T), 1,4-bis(5-phenylthiophen-2-yl)benzene (AC5), and 1,4-bis{l_brace}5-[4-(trifluoromethyl)phenyl]thiophen-2-yl{r_brace}benzene (AC5-CF{sub 3}), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF{sub 3}, we confirm that CF{sub 3} substitution to AC5 deepens valence states by 2 eV, and increases the ionization energy by 3 eV. From the cut-off positions of secondary electron spectra, the work functions of AC5, AC5-CF{sub 3}, and BP1T are evaluated to be 3.8 eV, 4.8 eV, and 4.0 eV, respectively. We calculate molecular orbital (MO) energy levels by the density functional theory and compare results of calculations with those of experiments. Densities of states obtained by broadening MO levels well explain the overall features of experimental EUPS spectra of three TPCOs.
Lao, Ka Un; Herbert, John M.
2014-01-28
The performance of second-order symmetry-adapted perturbation theory (SAPT) calculations using Kohn-Sham (KS) orbitals is evaluated against benchmark results for intermolecular interactions. Unlike previous studies of this “SAPT(KS)” methodology, the present study uses non-empirically tuned long-range corrected (LRC) functionals for the monomers. The proper v{sub xc} (r)?0 asymptotic limit is achieved by tuning the range separation parameter in order to satisfy the condition that the highest occupied KS energy level equals minus the molecule's ionization energy, for each monomer unit. Tests for He{sub 2}, Ne{sub 2}, and the S22 and S66 data sets reveal that this condition is important for accurate prediction of the non-dispersion components of the energy, although errors in SAPT(KS) dispersion energies remain unacceptably large. In conjunction with an empirical dispersion potential, however, the SAPT(KS) method affords good results for S22 and S66, and also accurately predicts the whole potential energy curve for the sandwich isomer of the benzene dimer. Tuned LRC functionals represent an attractive alternative to other asymptotic corrections that have been employed in density-functional-based SAPT calculations, and we recommend the use of tuned LRC functionals in both coupled-perturbed SAPT(DFT) calculations and dispersion-corrected SAPT(KS) calculations.
Uncertainty Quantification and Propagation in Nuclear Density...
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and Propagation in Nuclear Density Functional Theory Citation Details In-Document Search Title: Uncertainty Quantification and Propagation in Nuclear Density Functional ...
Goudfrooij, Paul
2012-05-10
We study mass functions of globular clusters derived from Hubble Space Telescope/Advanced Camera for Surveys images of the early-type merger remnant galaxy NGC 1316, which hosts a significant population of metal-rich globular clusters of intermediate age ({approx}3 Gyr). For the old, metal-poor ({sup b}lue{sup )} clusters, the peak mass of the mass function M{sub p} increases with internal half-mass density {rho}{sub h} as M{sub p}{proportional_to}{rho}{sub h}{sup 0.44}, whereas it stays approximately constant with galactocentric distance R{sub gal}. The mass functions of these clusters are consistent with a simple scenario in which they formed with a Schechter initial mass function and evolved subsequently by internal two-body relaxation. For the intermediate-age population of metal-rich ({sup r}ed{sup )} clusters, the faint end of the previously reported power-law luminosity function of the clusters with R{sub gal} > 9 kpc is due to many of those clusters having radii larger than the theoretical maximum value imposed by the tidal field of NGC 1316 at their R{sub gal}. This renders disruption by two-body relaxation ineffective. Only a few such diffuse clusters are found in the inner regions of NGC 1316. Completeness tests indicate that this is a physical effect. Using comparisons with star clusters in other galaxies and cluster disruption calculations using published models, we hypothesize that most red clusters in the low-{rho}{sub h} tail of the initial distribution have already been destroyed in the inner regions of NGC 1316 by tidal shocking, and that several remaining low-{rho}{sub h} clusters will evolve dynamically to become similar to 'faint fuzzies' that exist in several lenticular galaxies. Finally, we discuss the nature of diffuse red clusters in early-type galaxies.
Cox, Stephen J.; Michaelides, Angelos; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ ; Towler, Michael D.; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE ; Alfč, Dario; Department of Earth Sciences, University College London Gower Street, London WC1E 6BT
2014-05-07
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I{sub h}, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I{sub h} and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.
Ohl, A; Boer, S De
2014-06-01
Purpose: To investigate the differences in relative electron density for different energy (kVp) settings and the effect that these differences have on dose calculations. Methods: A Nuclear Associates 76-430 Mini CT QC Phantom with materials of known relative electron densities was imaged by one multi-slice (16) and one single-slice computed tomography (CT) scanner. The Hounsfield unit (HU) was recorded for each material with energies ranging from 80 to 140 kVp and a representative relative electron density (RED) curve was created. A 5 cm thick inhomogeneity was created in the treatment planning system (TPS) image at a depth of 5 cm. The inhomogeneity was assigned HU for various materials for each kVp calibration curve. The dose was then calculated with the analytical anisotropic algorithm (AAA) at points within and below the inhomogeneity and compared using the 80 kVp beam as a baseline. Results: The differences in RED values as a function of kVp showed the largest variations of 580 and 547 HU for the Aluminum and Bone materials; the smallest differences of 0.6 and 3.0 HU were observed for the air and lung inhomogeneities. The corresponding dose calculations for the different RED values assigned to the 5 cm thick slab revealed the largest differences inside the aluminum and bone inhomogeneities of 2.2 to 6.4% and 4.3 to 7.0% respectively. The dose differences beyond these two inhomogeneities were between 0.4 to 1.6% for aluminum and 1.9 to 2.2 % for bone. For materials with lower HU the calculated dose differences were less than 1.0%. Conclusion: For high CT number materials the dose differences in the phantom calculation as high as 7.0% are significant. This result may indicate that implementing energy specific RED curves can increase dose calculation accuracy.
U?ur, Gökay; Candan, Abdullah
2014-10-06
First-principle calculations of structural, electronic, elastic and phonon properties of SnMg{sub 2}O{sub 4}, SnZn{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} compounds are presented, using the pseudo-potential plane waves approach based on density functional theory (DFT) within the generalized gradient approximation (GGA). The computed ground state structural parameters, i.e. lattice constants, internal free parameter and bulk modulus are in good agreement with the available theoretical results. Our calculated elastic constants are indicative of stability of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) compounds in the spinel structure. The partial density of states (PDOS) of these compounds is in good agreement with the earlier ab-initio calculations. The phonon dispersion relations were calculated using the direct method. Phonon dispersion results indicate that SnZn{sub 2}O{sub 4} is dynamically stable, while SnMg{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} are unstable.
Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan
2015-11-09
Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with con- ventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We con- sider seven low- and high-spin model complexes involving chromium, manganese and iron transition metal centers. Our results are in good agreement with experiment.
Liu, J. J.; Fu, X. L.; Chen, S. F.; Zhu, Y. F.
2011-11-07
The electronic structure and optical properties of Ag{sub 3}PO{sub 4} were studied by hybrid density functional theory. The results indicated that the band gap is 2.43 eV, which agrees well with the experimental value of 2.45 eV. The conduction bands of Ag{sub 3}PO{sub 4} are mainly attributable to Ag 5s and 5p states, while the valence bands are dominated by O 2p and Ag 4d states. The highest valence band edge potential was 2.67 V (vs. normal hydrogen electrode), which has enough driving force for photocatalytic water oxidation and pollutants degradation. The optical absorption spectrum showed that Ag{sub 3}PO{sub 4} is a visible light response photocatalyst.
Lara-Castells, MarĂa Pilar de; Stoll, Hermann; Civalleri, Bartolomeo; CausĂ , Mauro; Voloshina, Elena; Mitrushchenkov, Alexander O.; Pi, MartĂ
2014-10-21
In this work we propose a general strategy to calculate accurate Heâ€“surface interaction potentials. It extends the dispersionless density functional approach recently developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] to adsorbate-surface interactions by including periodic boundary conditions. We also introduce a scheme to parametrize the dispersion interaction by calculating two- and three-body dispersion terms at coupled cluster singles and doubles and perturbative triples (CCSD(T)) level via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. The performance of the composite approach is tested on {sup 4}He/graphene by determining the energies of the low-lying selective adsorption states, finding an excellent agreement with the best available theoretical data. Second, the capability of the approach to describe dispersionless correlation effects realistically is used to extract dispersion effects in time-dependent density functional simulations on the collision of {sup 4}He droplets with a single graphene sheet. It is found that dispersion effects play a key role in the fast spreading of the {sup 4}He nanodroplet, the evaporation-like process of helium atoms, and the formation of solid-like helium structures. These characteristics are expected to be quite general and highly relevant to explain experimental measurements with the newly developed helium droplet mediated deposition technique.
32nd Tritium Focus Group Meeting, Cloverleaf Building, Germantown MD, April
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
23-25, 2013 | Department of Energy 2nd Tritium Focus Group Meeting, Cloverleaf Building, Germantown MD, April 23-25, 2013 32nd Tritium Focus Group Meeting, Cloverleaf Building, Germantown MD, April 23-25, 2013 32nd Tritium Focus Group Meeting, Cloverleaf Building, Germantown MD, April 23-25, 2013 The Tritium Focus Group (TFG), is a long standing DOE Working Group, whose purpose is to promote cost-effective improvements in tritium safety, handling, transportation, storage, and operations, and
BERAC Meeting May 14-15, 2007 North Bethesda, MD | U.S. DOE Office of
Office of Science (SC) Website
Science (SC) 4-15, 2007 North Bethesda, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting May 14-15, 2007 North Bethesda, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting May 14-15, 2007 North Bethesda, MD Agenda .pdf file (10KB) Presentations Joyce Penner .ppt file (74KB),
BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD | U.S. DOE
Office of Science (SC) Website
Office of Science (SC) 9-20, 2008 Hilton Hotel Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Agenda .pdf file (17KB)
Kuiken, Benjamin E. Van; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira
2013-04-26
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.
DemjĂˇn, TamĂˇs; VĂ¶rĂ¶s, MĂˇrton; Palummo, Maurizia; Gali, Adam
2014-08-14
Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.
Vehicle Technologies Office Merit Review 2014: Cummins MD & HD Accessory Hybridization CRADA
Broader source: Energy.gov [DOE]
Presentation given by Oak Ridge National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about Cummins MD &...
Vehicle Technologies Office Merit Review 2015: Cummins MD & HD Accessory Hybridization CRADA
Broader source: Energy.gov [DOE]
Presentation given by Oak Ridge National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about Cummins MD &...
VA-MD-DC Hydrogen Education for Decision Makers | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
VA-MD-DC Hydrogen Education for Decision Makers VA-MD-DC Hydrogen Education for Decision Makers 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon ed_11_jenkins.pdf More Documents & Publications Advanced Electric Drive Vehicle Education Program Advanced Electric Drive Vehicle Education Program Clean Cities Tools and Resources
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang
2015-10-16
Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of CuxO/Cu(111) (xâ‰¤2). The DFT calculations observe a pseudomorphic growth of K on CuxO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the CuxO rings.moreÂ Â» The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of CuxO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on CuxO/Cu(111), but being able to accelerate the activation of CO2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.Â«Â less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yamaoka, Hitoshi; Jarrige, Ignace; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al
2015-03-30
The electronic structure of Ce?Pd??X? (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f? (Ce??) component with a small fraction of fąmore »(Ceł?) component. The spectral weight of fą component near the Fermi level Ce?Pd??Si? is stronger than that for Ce?Pd??Ge? at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce?Pd??Si? compared to Ce?Pd??Ge?.« less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jarrige, Ignace; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al
2015-03-30
The electronic structure of Ceâ‚Pdâ‚‚â‚€Xâ‚† (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong fâ° (Ceâ´âş) component with a small fraction of fÂąmoreÂ Â»(CeÂłâş) component. The spectral weight of fÂą component near the Fermi level Ceâ‚Pdâ‚‚â‚€Siâ‚† is stronger than that for Ceâ‚Pdâ‚‚â‚€Geâ‚† at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ceâ‚Pdâ‚‚â‚€Siâ‚† compared to Ceâ‚Pdâ‚‚â‚€Geâ‚†.Â«Â less
Ju, J.; Döpp, A.; Cros, B.; Svensson, K.; Genoud, G.; Wojda, F.; Burza, M.; Persson, A.; Lundh, O.; Wahlström, C.-G.; Ferrari, H.
2013-08-15
Laser wakefield electron acceleration in the blow-out regime and the associated betatron X-ray radiation were investigated experimentally as a function of the plasma density in a configuration where the laser is guided. Dielectric capillary tubes were employed to assist the laser keeping self-focused over a long distance by collecting the laser energy around its central focal spot. With a 40 fs, 16 TW pulsed laser, electron bunches with tens of pC charge were measured to be accelerated to an energy up to 300 MeV, accompanied by X-ray emission with a peak brightness of the order of 10{sup 21} ph/s/mm{sup 2}/mrad{sup 2}/0.1%BW. Electron trapping and acceleration were studied using the emitted X-ray beam distribution to map the acceleration process; the number of betatron oscillations performed by the electrons was inferred from the correlation between measured X-ray fluence and beam charge. A study of the stability of electron and X-ray generation suggests that the fluctuation of X-ray emission can be reduced by stabilizing the beam charge. The experimental results are in good agreement with 3D particle-in-cell (PIC) simulation.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.
2015-03-02
Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trendmoreÂ Â» in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.Â«Â less
Wang, Chen-Guang; Huang, Kai E-mail: wji@ruc.edu.cn; Ji, Wei E-mail: wji@ruc.edu.cn
2014-11-07
During the dissociative adsorption on a solid surface, the substrate usually participates in a passive manner to accommodate fragments produced upon the cleavage of the internal bond(s) of a (transient) molecular adsorbate. This simple picture, however, neglects the flexibility of surface atoms. Here, we report a Density Functional Theory study to revisit our early studies of the dissociative adsorption of CH{sub 3}X (X = Br and Cl) on Si(100). We have identified a new reaction pathway, which involves a flip of a silicon dimer; this new pathway agrees better with experiments. For our main exemplar of CH{sub 3}Br, insights have been gained using a simple model that involves a three-atom reactive center, Br-C-Si. When the silicon dimer flips, the interaction between C and Si in the Br-C-Si center is enhanced, evident in the increased energy-split of the frontier orbitals. We also examine how the dissociation dynamics of CH{sub 3}Br is altered on a heterodimer (Si-Al, Si-P, and Si-Ge) in a Si(100) surface. In each case, we conclude, on the basis of computed reaction pathways, that no heterodimer flipping is involved before the system transverses the transition state to dissociative adsorption.
Bisetti, Fabrizio; Chen, J.-Y.; Hawkes, Evatt R.; Chen, Jacqueline H.
2008-12-15
Homogeneous charge compression ignition (HCCI) engine technology promises to reduce NO{sub x} and soot emissions while achieving high thermal efficiency. Temperature and mixture stratification are regarded as effective means of controlling the start of combustion and reducing the abrupt pressure rise at high loads. Probability density function methods are currently being pursued as a viable approach to modeling the effects of turbulent mixing and mixture stratification on HCCI ignition. In this paper we present an assessment of the merits of three widely used mixing models in reproducing the moments of reactive scalars during the ignition of a lean hydrogen/air mixture ({phi}=0.1, p=41atm, and T=1070 K) under increasing temperature stratification and subject to decaying turbulence. The results from the solution of the evolution equation for a spatially homogeneous joint PDF of the reactive scalars are compared with available direct numerical simulation (DNS) data [E.R. Hawkes, R. Sankaran, P.P. Pebay, J.H. Chen, Combust. Flame 145 (1-2) (2006) 145-159]. The mixing models are found able to quantitatively reproduce the time history of the heat release rate, first and second moments of temperature, and hydroxyl radical mass fraction from the DNS results. Most importantly, the dependence of the heat release rate on the extent of the initial temperature stratification in the charge is also well captured. (author)
Minezawa, Noriyuki
2014-10-28
Examining photochemical processes in solution requires understanding the solvent effects on the potential energy profiles near conical intersections (CIs). For that purpose, the CI point in solution is determined as the crossing between nonequilibrium free energy surfaces. In this work, the nonequilibrium free energy is described using the combined method of linear-response free energy and collinear spin-flip time-dependent density functional theory. The proposed approach reveals the solvent effects on the CI geometries of stilbene in an acetonitrile solution and those of thymine in water. Polar acetonitrile decreases the energy difference between the twisted minimum and twisted-pyramidalized CI of stilbene. For thymine in water, the hydrogen bond formation stabilizes significantly the CI puckered at the carbonyl carbon atom. The result is consistent with the recent simulation showing that the reaction path via this geometry is open in water. Therefore, the present method is a promising way of identifying the free-energy crossing points that play an essential role in photochemistry of solvated molecules.
Sadigh, B
2011-04-07
Every action in biology is performed by dynamic proteins that convert between multiple states in order to engage their functions. Often binding to various ligands is essential for the rates of desired transitions to be enhanced. The goal of computational biology is to study these transitions and discover the different states to fully understand the protein's normal and diseased function, design drugs to target/bias specific states, and understand all of the interactions in between. We have developed a new methodology that is capable of calculating the absolute free energy of proteins while taking into account all the interactions with the solvent molecules. The efficiency of the new scheme is an order of magnitude greater than any existing technique. This method is now implemented in the massively parallel popular MD program package NAMD. This now makes it possible to calculate the relative stability of different conformational states of biological macromolecules as well as their binding free energies to various ligands.
Yan, Li-Li; Liu, Yi-Rong; Huang, Teng; Jiang, Shuai; Wen, Hui; Gai, Yan-Bo; Zhang, Wei-Jun E-mail: wjzhang@aiofm.ac.cn; Huang, Wei E-mail: wjzhang@aiofm.ac.cn; School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026
2013-12-28
The equilibrium geometric structures, relative stabilities, and electronic properties of Au{sub n}C{sup ?} and Au{sub n+1}{sup ?} (n = 1–10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au{sub n?1}C{sup ?} clusters is a dominant growth pattern for Au{sub n}C{sup ?} clusters. In contrast to Au{sub n+1}{sup ?} clusters, Au{sub n}C{sup ?} clusters are most stable in a quasi-planar or three-dimensional structure because C doping induces the local non-planarity while the rest of the structure continues to grow in a planar mode, resulting in an overall non-2D configuration. The relative stability calculations show that the impurity C atom can significantly enhance the thermodynamic stability of pure gold clusters. Moreover, the effect of C atom on the Au{sub n}{sup ?} host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au{sub n}{sup ?} clusters improves the chemical stability of pure gold clusters, except for Au{sub 3}{sup ?} and Au{sub 4}{sup ?} clusters. In addition, a natural population analysis shows that the charges in corresponding Au{sub n}C{sup ?} clusters transfer from the Au{sub n}{sup ?} host to the C atom. Meanwhile, a natural electronic configuration analysis also shows that the charges mainly transfer between the 2s and 2p orbitals within the C atom.
Li, Li; Zhang, Guo; Chen, Lei; Bi, Hong-Mei; Shi, Ke-Ying
2013-02-15
Graphical abstract: The Ni(NiO)/semiconducting single-walled carbon nanotubes composite collected from the cathode after electro-deposition shows a high sensitivity to low-concentration NO gas at room temperature (18 °C). Display Omitted Highlights: ? Ni(NiO) nanoparticles were deposited on semiconducting SWCNTs by electro-deposition. ? Ni(NiO)/semiconducting SWCNTs film shows a high sensitivity to NO gas at 18 °C. ?Theoretical calculation reveals electron transfer from SWCNTs to NO via Ni. -- Abstract: Single-walled carbon nanotubes which contains metallic SWCNTs (m-SWCNTs) and semiconducting SWCNTs (s-SWCNTs) have been obtained under electric arc discharge. Their separation can be effectively achieved by the electro-deposition method. The Ni(NiO)/s-SWCNTs composite was found on cathode where Ni was partially oxidized to NiO at ambient condition with Ni(NiO) nanoparticles deposited uniformly on the bundles of SWCNTs. These results were confirmed by Raman spectra, transmission electron microscopy (TEM), scanning electron microscopy (SEM), UV–vis–NIR and TG characterizations. Furthermore, investigation of the gas sensing property of Ni(NiO)/s-SWCNTs composite film to NO gas at 18 °C demonstrated the sensitivity was approximately 5% at the concentration of 97 ppb. Moreover, density functional theory (DFT) calculations were performed to explore the sensing mechanism which suggested the adsorption of NO molecules onto the composite through N–Ni interaction as well as the proposition of electron transfer mechanisms from SWCNTs to NO via the Ni medium.
Computation of shear viscosity of colloidal suspensions by SRD-MD
Laganapan, A. M. K.; Videcoq, A. Bienia, M.; Ala-Nissila, T.; Bochicchio, D.; Ferrando, R.
2015-04-14
The behaviour of sheared colloidal suspensions with full hydrodynamic interactions (HIs) is numerically studied. To this end, we use the hybrid stochastic rotation dynamics-molecular dynamics (SRD-MD) method. The shear viscosity of colloidal suspensions is computed for different volume fractions, both for dilute and concentrated cases. We verify that HIs help in the collisions and the streaming of colloidal particles, thereby increasing the overall shear viscosity of the suspension. Our results show a good agreement with known experimental, theoretical, and numerical studies. This work demonstrates the ability of SRD-MD to successfully simulate transport coefficients that require correct modelling of HIs.
Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Nigeria
U.S. Energy Information Administration (EIA) Indexed Site
(Million Cubic Feet) Nigeria (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Nigeria (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2011 2,362 2013 2,590 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of Entry Cove Point, MD LNG Imports from
Mineral density volume gradients in normal and diseased human tissues
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Djomehri, Sabra I.; Candell, Susan; Case, Thomas; Browning, Alyssa; Marshall, Grayson W.; Yun, Wenbing; Lau, S. H.; Webb, Samuel; Ho, Sunita P.; Aikawa, Elena
2015-04-09
Clinical computed tomography provides a single mineral density (MD) value for heterogeneous calcified tissues containing early and late stage pathologic formations. The novel aspect of this study is that, it extends current quantitative methods of mapping mineral density gradients to three dimensions, discretizes early and late mineralized stages, identifies elemental distribution in discretized volumes, and correlates measured MD with respective calcium (Ca) to phosphorus (P) and Ca to zinc (Zn) elemental ratios. To accomplish this, MD variations identified using polychromatic radiation from a high resolution micro-computed tomography (micro-CT) benchtop unit were correlated with elemental mapping obtained from a microprobe X-raymoreÂ Â» fluorescence (XRF) using synchrotron monochromatic radiation. Digital segmentation of tomograms from normal and diseased tissues (N=5 per group; 40-60 year old males) contained significant mineral density variations (enamel: 2820-3095mg/cc, bone: 570-1415mg/cc, cementum: 1240-1340mg/cc, dentin: 1480-1590mg/cc, cementum affected by periodontitis: 1100-1220mg/cc, hypomineralized carious dentin: 345-1450mg/cc, hypermineralized carious dentin: 1815-2740mg/cc, and dental calculus: 1290-1770mg/cc). A plausible linear correlation between segmented MD volumes and elemental ratios within these volumes was established, and Ca/P ratios for dentin (1.49), hypomineralized dentin (0.32-0.46), cementum (1.51), and bone (1.68) were observed. Furthermore, varying Ca/Zn ratios were distinguished in adapted compared to normal tissues, such as in bone (855-2765) and in cementum (595-990), highlighting Zn as an influential element in prompting observed adaptive properties. Hence, results provide insights on mineral density gradients with elemental concentrations and elemental footprints that in turn could aid in elucidating mechanistic processes for pathologic formations.Â«Â less
Mineral density volume gradients in normal and diseased human tissues
Djomehri, Sabra I.; Candell, Susan; Case, Thomas; Browning, Alyssa; Marshall, Grayson W.; Yun, Wenbing; Lau, S. H.; Webb, Samuel; Ho, Sunita P.; Aikawa, Elena
2015-04-09
Clinical computed tomography provides a single mineral density (MD) value for heterogeneous calcified tissues containing early and late stage pathologic formations. The novel aspect of this study is that, it extends current quantitative methods of mapping mineral density gradients to three dimensions, discretizes early and late mineralized stages, identifies elemental distribution in discretized volumes, and correlates measured MD with respective calcium (Ca) to phosphorus (P) and Ca to zinc (Zn) elemental ratios. To accomplish this, MD variations identified using polychromatic radiation from a high resolution micro-computed tomography (micro-CT) benchtop unit were correlated with elemental mapping obtained from a microprobe X-ray fluorescence (XRF) using synchrotron monochromatic radiation. Digital segmentation of tomograms from normal and diseased tissues (N=5 per group; 40-60 year old males) contained significant mineral density variations (enamel: 2820-3095mg/cc, bone: 570-1415mg/cc, cementum: 1240-1340mg/cc, dentin: 1480-1590mg/cc, cementum affected by periodontitis: 1100-1220mg/cc, hypomineralized carious dentin: 345-1450mg/cc, hypermineralized carious dentin: 1815-2740mg/cc, and dental calculus: 1290-1770mg/cc). A plausible linear correlation between segmented MD volumes and elemental ratios within these volumes was established, and Ca/P ratios for dentin (1.49), hypomineralized dentin (0.32-0.46), cementum (1.51), and bone (1.68) were observed. Furthermore, varying Ca/Zn ratios were distinguished in adapted compared to normal tissues, such as in bone (855-2765) and in cementum (595-990), highlighting Zn as an influential element in prompting observed adaptive properties. Hence, results provide insights on mineral density gradients with elemental concentrations and elemental footprints that in turn could aid in elucidating mechanistic processes for pathologic formations.
National Nuclear Security Administration (NNSA)
DOE Zero Energy Ready Home Case Study 2013: Nexus EnergyHomes, Frederick, MD
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Nexus EnergyHomes Frederick, MD BUILDING TECHNOLOGIES OFFICE The U.S. Department of Energy invites home builders across the country to meet the extraordinary levels of excellence and quality specifi ed in DOE's Zero Energy Ready Home program (formerly known as Challenge Home). Every DOE Zero Energy Ready home starts with ENERGY STAR for Homes Version 3 for an energy-effi cient home built on a solid foundation of building science research. Advanced technologies are designed in to give you
FINDING OF MD SIGNIFICANT IMPACT FORMERLY UTILIZED HED/AEC SITES REMEDIAL ACTION PROGRAM:
Office of Legacy Management (LM)
FINDING OF MD SIGNIFICANT IMPACT FORMERLY UTILIZED HED/AEC SITES REMEDIAL ACTION PROGRAM: BAY0 CANYONS, NEW MEXICO Under the Formerly Utilized Sites Remedial Action Program (FUSRAP), the U.S. Department of Energy (DOE) has proposed to carry out rcmedfrl action at a site located in Bayo Canyon, Los Alamos County, New Mexico. Although the site as partially decontaminated and decommissioned in the 196Os, there remain above-background amounts of radionuclides. DOE has determined that strontium-90 in
Vazquez-Mayagoitia, Alvaro; Sherrill, David; Apra, Edoardo; Sumpter, Bobby G
2010-01-01
A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional (B97-D) with a semiempirical correction for van der Waals interactions have been applied to study the potential energy curves along the dissociation coordinates of weakly bound pairs of molecules governed by London dispersion and induced dipole forces. Molecules treated in this work were the parallel sandwich, T-shaped, and parallel-displaced benzene dimer, (C6H6)2; hydrogen sulfide and benzene, H2S C6H6; methane and benzene, CH4 C6H6; the methane dimer, (CH4)2; and the pyridine dimer, (C5H5N)2. We compared the potential energy curves of these functionals with previously published benchmarks at the coupled cluster singles, doubles, and perturbative triplets [CCSD(T)] complete-basis-set limit. Both functionals, XYG3 and B97-D, exhibited very good performance, reproducing accurate energies for equilibrium distances and a smooth behavior along the dissociation coordinate. Overall, we found an agreement within a few tenths of one kcal mol-1 with the CCSD(T) results across the potential energy curves.
Matar, S.F.; Chevalier, B.; Etourneau, J.; Eyert, V.
1997-02-05
The electronic structures of U{sub 2}Fe{sub 2}Sn and UFe{sub 2}Ge{sub 2} are self-consistently calculated within the local density functional theory using the augmented spherical wave (ASW) method. Calculations are scalar relativistic. The experimentally observed Pauli paramagnetic behavior of the two systems is accounted for and the influence of hybridization between the different l-states on the chemical bonding is discussed from the site-projected densities of states (DOS) as well as from the modulation of the DOS by the sign and magnitude of the overlap integral, i.e., with the so-called COOP. From this, we propose a mechanism for the evolution of bonding within the series to which the two compounds belong. 12 refs., 3 figs.
NATIONAL HARBOR, Md.,May 21, 2013-Los Alamos National Laboratory Director
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director echoes cyber concerns May 21, 2013 Securing the grid will be key for energy security going forward NATIONAL HARBOR, Md.,May 21, 2013-Los Alamos National Laboratory Director Charlie McMillan told a gathering of energy executives today that securing the electrical grid is a major concern now and it's only becoming more serious. "If you look back at the last year, there were several hundred attacks on critical infrastructure," McMillan said, addressing attendees at the Deloitte
Price of Cove Point, MD Natural Gas LNG Imports from Algeria (Dollars per
U.S. Energy Information Administration (EIA) Indexed Site
Thousand Cubic Feet) Algeria (Dollars per Thousand Cubic Feet) Price of Cove Point, MD Natural Gas LNG Imports from Algeria (Dollars per Thousand Cubic Feet) Decade Year-0 Year-1 Year-2 Year-3 Year-4 Year-5 Year-6 Year-7 Year-8 Year-9 1990's NA 2000's NA NA NA 4.79 6.32 8.38 8.48 7.50 -- -- 2010's -- - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016 Referring Pages:
Price of Cove Point, MD Natural Gas LNG Imports from Egypt (Nominal Dollars
U.S. Energy Information Administration (EIA) Indexed Site
per Thousand Cubic Feet) Egypt (Nominal Dollars per Thousand Cubic Feet) Price of Cove Point, MD Natural Gas LNG Imports from Egypt (Nominal Dollars per Thousand Cubic Feet) Decade Year-0 Year-1 Year-2 Year-3 Year-4 Year-5 Year-6 Year-7 Year-8 Year-9 2000's -- 11.66 7.83 7.22 7.46 4.20 2010's 5.49 -- -- -- -- - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016
Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Norway
U.S. Energy Information Administration (EIA) Indexed Site
(Million Cubic Feet) Norway (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Norway (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2011 2,909 5,810 2,900 2014 2,621 2,995 2015 3,097 3,105 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of Entry
Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Trinidad and
U.S. Energy Information Administration (EIA) Indexed Site
Tobago (Million Cubic Feet) Trinidad and Tobago (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Trinidad and Tobago (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2012 2,790 2013 2,776 2014 2,984 2,986 2015 2,844 3,045 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016 Referring Pages: U.S. Liquefied
Cove Point, MD Natural Gas Liquefied Natural Gas Total Imports (Million
U.S. Energy Information Administration (EIA) Indexed Site
Cubic Feet) Total Imports (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Total Imports (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2014 2,984 2,621 5,981 2015 2,844 3,045 3,097 3,105 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 2/29/2016 Next Release Date: 3/31/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of Entry Cove Point,
DEPARTMENT OF HEALTH AN~~.N~dtAN, MD. Y.P.H.
Office of Legacy Management (LM)
,' ,...- -., -.- . . we#lnty..: - DEPARTMENT OF HEALTH AN~~.N~dtAN, MD. Y.P.H. April 30, 1979 . _-- _' . U.S.E.P.A. Radiation Branch 26 Federal Plaz;a, Boom 9079 New York, N. Y. 10007 Attention: Miss Feldman:, Gentlemen: In accordance with your request to Calvin E. Weber, P.E., Assistant Commissioner of Health for Environmental Quality, I am forwarding a copy of a report prepared by him concerning a radiation survey conducted in the vicinity of the former Canadian Radium and Uranium Corpora+on
Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang
2015-07-31
We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.
Density functional description of Coulomb blockade: Adiabatic...
Office of Scientific and Technical Information (OSTI)
This content will become publicly available on June 29, 2016 Prev Next Title: ... will become publicly available on June 29, 2016 Publisher's Version of Record 10.1103...
Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.
2014-09-07
Vibrational infrared (IR) spectra of gas-phase O–H???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.
Attractor comparisons based on density
Carroll, T. L.
2015-01-15
Recognizing a chaotic attractor can be seen as a problem in pattern recognition. Some feature vector must be extracted from the attractor and used to compare to other attractors. The field of machine learning has many methods for extracting feature vectors, including clustering methods, decision trees, support vector machines, and many others. In this work, feature vectors are created by representing the attractor as a density in phase space and creating polynomials based on this density. Density is useful in itself because it is a one dimensional function of phase space position, but representing an attractor as a density is also a way to reduce the size of a large data set before analyzing it with graph theory methods, which can be computationally intensive. The density computation in this paper is also fast to execute. In this paper, as a demonstration of the usefulness of density, the density is used directly to construct phase space polynomials for comparing attractors. Comparisons between attractors could be useful for tracking changes in an experiment when the underlying equations are too complicated for vector field modeling.
Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang
2015-10-16
Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of Cu_{x}O/Cu(111) (x?2). The DFT calculations observe a pseudomorphic growth of K on Cu_{x}O/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the Cu_{x}O rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of Cu_{x}O/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on Cu_{x}O/Cu(111), but being able to accelerate the activation of CO_{2}. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.
Iftner, Christophe; Simon, Aude; Korchagina, Kseniia; Rapacioli, Mathias; Spiegelman, Fernand
2014-01-21
We propose in the present paper a SCC-DFTB/FF (Self-Consistent-Charge Density Functional based Tight Binding/Force-Field) scheme adapted to the investigation of molecules trapped in rare gas environments. With respect to usual FF descriptions, the model involves the interaction of quantum electrons in a molecule with rare gas atoms in an anisotropic scheme. It includes polarization and dispersion contributions and can be used for both neutral and charged species. Parameters for this model are determined for hydrocarbon-argon complexes and the model is validated for small hydrocarbons. With the future aim of studying polycyclic aromatic hydrocarbons in Ar matrices, extensive benchmark calculations are performed on (C{sub 6}H{sub 6}){sup +/0}Ar{sub n} clusters against DFT and CCSD(T) calculations for the smaller sizes, and more generally against other experimental and theoretical data. Results on the structures and energetics (isomer ordering and energy separation, cohesion energy per Ar atom) are presented in detail for n = 1–8, 13, 20, 27, and 30, for both neutrals and cations. We confirm that the clustering of Ar atoms leads to a monotonous decrease of the ionization potential of benzene for n ? 20, in line with previous experimental and FF data.
Li, Neng; Mo, Yuxiang; Ching, Wai-Yim
2013-11-14
In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr{sub 2}AC (Aâ€‰=â€‰Al, Ge) and their hypothetical nitride counterparts Cr{sub 2}AN (Aâ€‰=â€‰Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported by bonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronic and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr{sub 2}AX shows that the reflectivity is high in the visible-ultraviolet region up to âĽ15â€‰eV suggesting Cr{sub 2}AX as a promising candidate for use as a coating material. The elastic coefficients (C{sub ij}) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (Î·), and Pugh ratio (G/K)] of these four Cr{sub 2}AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phases that are less brittle or tougher by having a lower G/K value or higher Î·.
Maranzana, Andrea E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Giordana, Anna E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Indarto, Antonius Tonachini, Glauco; Barone, Vincenzo E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; CausĂ , Mauro E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; Pavone, Michele E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it
2013-12-28
Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy Î”E{sub AB}. Counterpoise-corrected interaction energies Î”E{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the Aâ’B complexes are carried out, using the B3LYP-D, Ď‰B97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by MĂ¸ller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, Î”E{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in Î”E{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup â’1}. The zero-point vibrational energy corrected estimates Î”(E{sub AB}+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three Ď€â’Ď€ associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)
Normal and abnormal evolution of argon metastable density in high-density plasmas
Seo, B. H.; Kim, J. H.; You, S. J.
2015-05-15
A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution has seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.
Enhancing critical current density of cuprate superconductors
Chaudhari, Praveen
2015-06-16
The present invention concerns the enhancement of critical current densities in cuprate superconductors. Such enhancement of critical current densities include using wave function symmetry and restricting movement of Abrikosov (A) vortices, Josephson (J) vortices, or Abrikosov-Josephson (A-J) vortices by using the half integer vortices associated with d-wave symmetry present in the grain boundary.
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Hai Wang, Z. Hua, W. Lua, M.D. Thouless - Department of Mechanical Engineering, and Department of Materials Science and Engineering, University of Michigan One of the fundamental challenges of multi-scale modeling is the integration of atomistic-scale effects to continuum scale calculations. For example, the analysis of creep deformation requires continuum-level finite-element calculations to compute local stresses and temperatures which are then used in atomistic models to determine local atom
Hulet, E.K.; Wild, J.F.; Lougheed, R.W.; Baisden, P.A.; Dougan, R.J.; Mustafa, M.G.
1980-10-01
The fragment energies of about 725 coincidence events have now been observed in the spontaneous fission (SF) decay of 105-min /sup 259/Md since its discovery in 1977. The fission of /sup 259/Md is characterized by a symmetric mass distribution, similar to those of /sup 258/Fm and /sup 259/Fm, but with a broad total kinetic energy (anti TKE) distribution which peaks at about 195 MeV, in contrast to those of /sup 258/Fm and /sup 259/Fm, for which the anti TKE is about 240 MeV. This kinetic energy deficit, approx. 40 MeV, has been postulated to be due to the emission of hydrogen-like particles by /sup 259/Md at the scission point in a large fraction of the fissions, leaving the residual fissioning nucleus with 100 protons. The residual nucleus would then be able to divide into two ultrastable tin-like fission fragments, but with less kinetic energy than that observed in the SF of /sup 258/Fm and /sup 259/Fm, because of binding-energy losses and a reduction in the Coulomb repulsion of the major fragments. To test this hypothesis, counter-telescope experiments aimed at detecting and identifying these light particles were performed. In 439 SF events 3 + 3 protons of the appropriate energy were observed, too few to account for the kinetic energy deficit in the fission of /sup 259/Md. There seems to be no explanation for this problem within the framework of current fission theory. These results are discussed along with preliminary measurements of light-particle emission in the SF of /sup 256/Fm. 5 figures.
Visualization of electronic density
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan
2015-04-22
An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.
Schachter, L. Dobrescu, S.; Stiebing, K. E.
2014-02-15
Double frequency heating (DFH) is a tool to improve the output of highly charged ions particularly from modern electron cyclotron resonance ion source installations with very high RF-frequencies. In order to gain information on the DFH-mechanism and on the role of the lower injected frequency we have carried out a series of dedicated experiments where we have put emphasis on the creation of a discrete resonance surface also for this lower frequency. Our well-established method of inserting an emissive MD (metal-dielectric) liner into the plasma chamber of the source is used in these experiments as a tool of investigation. In this way, the electron temperature and density for both ECR zones is increased in a controlled manner, allowing conclusions on the role of the change of the electron-energy-distribution function with and without DFH.
High Island Densities and Long Range Repulsive Interactions:...
Office of Scientific and Technical Information (OSTI)
long range repulsive interactions. Kinetic Monte Carlo simulations and density functional theory calculations support this conclusion. In addition to answering an outstanding...
Low density, resorcinol-formaldehyde aerogels
Pekala, Richard W.
1991-01-01
The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "Clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density.ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100.circle.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.
Low density, resorcinol-formaldehyde aerogels
Pekala, R.W.
1989-10-10
The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer clusters. The covalent crosslinking of these clusters produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density [<=]100 mg/cc; cell size [<=]0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 [angstrom]. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.
Low density, resorcinol-formaldehyde aerogels
Pekala, R.W.
1988-05-26
The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer ''clusters''. The covalent crosslinking of these ''clusters'' produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density less than or equal to100 mg/cc; cell size less than or equal to0.1 microns). The aerogels are transparent,dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 A/degree/. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron. 1 fig., 1 tab.
Low density, resorcinol-formaldehyde aerogels
Pekala, Richard W.
1989-01-01
The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density .ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 .ANG.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.
Density Equalizing Map Projections
Energy Science and Technology Software Center (OSTI)
1995-07-01
A geographic map is mathematically transformed so that the subareas of the map are proportional to a given quantity such as population. In other words, population density is equalized over the entire map. The transformed map can be used as a display tool, or it can be statistically analyzed. For example, cases of disease plotted on the transformed map should be uniformly distributed at random, if disease rates are everywhere equal. Geographic clusters of diseasemoreÂ Â»can be readily identified, and their statistical significance determined, on a density equalized map.Â«Â less
Multiple density layered insulator
Alger, T.W.
1994-09-06
A multiple density layered insulator for use with a laser is disclosed which provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation. 4 figs.
Vranjes, J.; Kono, M.
2015-01-15
Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work, the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindrical configuration. This is of practical importance for drift wave instability in various plasmas, and, in particular, in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit volume (per second) in quiet regions in the corona. Consequently, within the life-time of a magnetic structure such energy losses can easily be compensated by the stochastic drift wave heating.
Multiple density layered insulator
Alger, Terry W. (Tracy, CA)
1994-01-01
A multiple density layered insulator for use with a laser is disclosed wh provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation.
Density Log | Open Energy Information
Density Log Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Density Log Details Activities (7) Areas (6) Regions (0) NEPA(0) Exploration...
Rock Density | Open Energy Information
Density Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Rock Density Details Activities (2) Areas (2) Regions (0) NEPA(0) Exploration Technique...
Chiral dynamics and peripheral transverse densities
Granados, Carlos G.; Weiss, Christian
2014-01-01
In the partonic (or light-front) description of relativistic systems the electromagnetic form factors are expressed in terms of frame-independent charge and magnetization densities in transverse space. This formulation allows one to identify the chiral components of nucleon structure as the peripheral densities at transverse distances b = O(M{sub {pi}}{sup -1}) and compute them in a parametrically controlled manner. A dispersion relation connects the large-distance behavior of the transverse charge and magnetization densities to the spectral functions of the Dirac and Pauli form factors near the two--pion threshold at timelike t = 4 M{ sub {pi}}{sup 2}, which can be computed in relativistic chiral effective field theory. Using the leading-order approximation we (a) derive the asymptotic behavior (Yukawa tail) of the isovector transverse densities in the "chiral" region b = O(M{sub {pi}}{sup -1}) and the "molecular" region b = O(M{sub N}{sup 2}/M{sub {pi}}{sup 3}); (b) perform the heavy-baryon expansion of the transverse densities; (c) explain the relative magnitude of the peripheral charge and magnetization densities in a simple mechanical picture; (d) include Delta isobar intermediate states and study the peripheral transverse densities in the large-N{ sub c} limit of QCD; (e) quantify the region of transverse distances where the chiral components of the densities are numerically dominant; (f) calculate the chiral divergences of the b{sup 2}-weighted moments of the isovector transverse densities (charge and anomalous magnetic radii) in the limit M{sub {pi}} -> 0 and determine their spatial support. Our approach provides a concise formulation of the spatial structure of the nucleon's chiral component and offers new insights into basic properties of the chiral expansion. It relates the information extracted from low-t elastic form factors to the generalized parton distributions probed in peripheral high-energy scattering processes.
High Energy Density Capacitors
2010-07-01
BEEST Project: Recapping is developing a capacitor that could rival the energy storage potential and price of today’s best EV batteries. When power is needed, the capacitor rapidly releases its stored energy, similar to lightning being discharged from a cloud. Capacitors are an ideal substitute for batteries if their energy storage capacity can be improved. Recapping is addressing storage capacity by experimenting with the material that separates the positive and negative electrodes of its capacitors. These separators could significantly improve the energy density of electrochemical devices.
Vener, M. V.; Odinokov, A. V.; Wehmeyer, C.; Sebastiani, D.
2015-06-07
Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)–glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded ?-sheet structure. The 1 ?s NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898–915 (2011)]. These structures are stabilized by the short {sup +}N–H?O{sup ?} bonds. Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm{sup ?1}. It is caused by the asymmetric stretching vibrations of the {sup +}N–H?O{sup ?} fragment. Result of the present paper suggests that infrared spectroscopy in the 2000–2800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in spectroscopic studies of peptides and proteins.
Low density microcellular foams
LeMay, J.D.
1991-11-19
Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 [mu]m is produced. Also disclosed are the foams produced by the process. 8 figures.
Low density microcellular foams
LeMay, James D. (Castro Valley, CA)
1991-01-01
Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.
Low density microcellular foams
LeMay, James D. (Castro Valley, CA)
1992-01-01
Disclosed is a process of producing microcellular from which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.
Low density microcellular foams
Aubert, James H. (Albuquerque, NM); Clough, Roger L. (Albuquerque, NM); Curro, John G. (Placitas, NM); Quintana, Carlos A. (Albuquerque, NM); Russick, Edward M. (Albuquerque, NM); Shaw, Montgomery T. (Mansfield Center, CT)
1987-01-01
Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the resultant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Means for subjecting such a solvent to one-dimensional cooling are also provided. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 .mu.m and a volume such that the foams have a length greater than 1 cm are provided.
Low density microcellular foams
Aubert, J.H.; Clough, R.L.; Curro, J.G.; Quintana, C.A.; Russick, E.M.; Shaw, M.T.
1985-10-02
Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the reusltant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 ..mu..m and a volume such that the foams have a length greater than 1 cm are provided.
Distribution of Radiation Density in a Homogeneous Cloudy Laye
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of Radiation Density in a Homogeneous Cloudy Layer S. V. Dvoryashin, K. A. Shukorov, A. H. Shukurov, and G. S. Golitsyn A. M. Obukhov Institute of Atmospheric Physics Russian Academy of Sciences Moscow, Russia The program block (Monte-Carlo method) allowing calculating radiation density in homogeneous and non-uniform clouds is developed for a homogeneous layer with various factors and phase functions of scattering the field of radiation density are calculated. On the basis of the calculated data
High Energy Density Microwaves
Phillips, R.M. [Stanford Linear Accelerator Center, Stanford, CA 94309 (United States)
1999-04-01
These proceedings represent papers presented at the RF98 Workshop entitled `High Energy Density Microwaves` held in California in October, 1998. The topics discussed were predominantly accelerator{minus}related. The Workshop dealt, for the most part, with the generation and control of electron beams, the amplification of RF signals, the design of mode converters, and the effect of very high RF field gradients. This Workshop was designed to address the concerns of the microwave tube industry worldwide, the plasma physicists who deal with very high beam currents and gigawatts of RF power, and researchers in accelerator centers around the world. Papers were presented on multibeam klystrons, gyrotron development, plasmas in microwave tubes, RF breakdown, and alternatives to conventional linear coliders at 1 TeV and above. The Workshop was partially sponsored by the US Department of Energy. There were 46 papers presented at the conference,out of which 19 have been abstracted for the Energy,Science and Technology database.(AIP)
Training Session: Frederick, MD
Broader source: Energy.gov [DOE]
This 3.5-hour training provides builders with a comprehensive review of zero net-energy-ready home construction including the business case, detailed specifications, and opportunities to be...
Monfet, J.P.
1997-12-31
The reduction of VOC emissions from metal dip coating applications is not an environmental constraint, it is an economic opportunity. This case study shows how the industry can reap economic benefits from VOC reductions while improving air quality. The Canam Steel Corporation plant located in Point of Rocks, MD operates dip tanks for primer application on fabricated steel joists and joist girders. This process is presently subject to a regulation that limits the paint VOC content to 3.5 pounds per gallon of coating less water. As a result of the high paint viscosity associated with that regulation, the paint thickness of the dipped steel is thicker than the customers` specifications. Most of the VOC emissions can therefore be associated with the excess of paint applied to the products rather than to the required thickness of the coating. The higher paint usage rate has more than environmental consequences, it increases the cost of the applied coating. The project is to reduce the paint usage by controlling the viscosity of the coating in the tank. Experimental results as well as actual mass balance calculations show that using a higher VOC content paint would reduce the overall VOC emissions. The author explained the project to the Maryland Department of the Environment (MDE) Air and Radiation Management Administration. First, the MDE agreed to develop a new RACT determination for fabricated steel dipping operations. The new regulation would limit the amount of VOC than can be emitted to dip coat a ton of fabricated steel. Second, the MDE agreed to allow experimentation of the higher VOC content paint as a pilot project for the new regulation. This paper demonstrates the need for a RACT determination specific to fabricated steel dipping operations.
Broader source: Energy.gov [DOE]
This scenario provides the planning instructions, guidance, and evaluation forms necessary to conduct an exercise involving a highway shipment of a soil moisture/density gauge (Class 7 -...
The Materials Project: Combining Density Functional Theory Calculation...
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Facility Room 238 New materials can potentially reduce the cost and improve the efficiency of solar photovoltaics, batteries, and catalysts, leading to broad societal...
Density Functional Theory in Surface Chemistry and Catalysis
Norskov, Jens
2011-05-19
Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.
BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF...
Office of Scientific and Technical Information (OSTI)
Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. Authors: Nazarewicz, Witold ...
United abominations: Density functional studies of heavy metal chemistry
Schoendorff, George
2012-04-02
Carbonyl and nitrile addition to uranyl (UO{sup 2}{sup 2+}) are studied. The competition between nitrile and water ligands in the formation of uranyl complexes is investigated. The possibility of hypercoordinated uranyl with acetone ligands is examined. Uranyl is studied with diactone alcohol ligands as a means to explain the apparent hypercoordinated uranyl. A discussion of the formation of mesityl oxide ligands is also included. A joint theory/experimental study of reactions of zwitterionic boratoiridium(I) complexes with oxazoline-based scorpionate ligands is reported. A computational study was done of the catalytic hydroamination/cyclization of aminoalkenes with zirconium-based catalysts. Techniques are surveyed for programming for graphical processing units (GPUs) using Fortran.
Efficient Real-Time Time-Dependent Density Functional Theory...
Office of Scientific and Technical Information (OSTI)
1180570 GrantContract Number: AC02-05CH11231 Type: Publisher's Accepted Manuscript Journal Name: Physical Review Letters Additional Journal Information: Journal Volume: 114;...
Monoxides of small terbium clusters: A density functional theory investigation
Zhang, G. L.; Yuan, H. K. Chen, H.; Kuang, A. L.; Li, Y.; Wang, J. Z.; Chen, J.
2014-12-28
To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on Tb{sub n}O (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].
Quantum Electronic Stress: Density-Functional-Theory Formulation...
Office of Scientific and Technical Information (OSTI)
Additional Journal Information: Journal Volume: 109; Journal Issue: 5; Journal ID: ISSN 0031-9007 Publisher: American Physical Society Sponsoring Org: USDOE Country of...
Magnetic and antimagnetic rotation in covariant density functional theory
Zhao, P. W.; Liang, H. Z.; Peng, J.; Ring, P.; Zhang, S. Q.; Meng, J.
2012-10-20
Progress on microscopic and self-consistent description of the magnetic rotation and antimagnetic rotation phenomena in tilted axis cranking relativistic mean-field theory based on a point-coupling interaction are briefly reviewed. In particular, the microscopic pictures of the shears mechanism in {sup 60}Ni and the two shears-like mechanism in {sup 105}Cd are discussed.
Category:Rock Density | Open Energy Information
Rock Density Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Geothermalpower.jpg Looking for the Rock Density page? For detailed information on Rock Density as...
A DENSITY-INDEPENDENT FORMULATION OF SMOOTHED PARTICLE HYDRODYNAMICS
Saitoh, Takayuki R.; Makino, Junichiro
2013-05-01
The standard formulation of the smoothed particle hydrodynamics (SPH) assumes that the local density distribution is differentiable. This assumption is used to derive the spatial derivatives of other quantities. However, this assumption breaks down at the contact discontinuity. At the contact discontinuity, the density of the low-density side is overestimated while that of the high-density side is underestimated. As a result, the pressure of the low-density (high-density) side is overestimated (underestimated). Thus, unphysical repulsive force appears at the contact discontinuity, resulting in the effective surface tension. This tension suppresses fluid instabilities. In this paper, we present a new formulation of SPH, which does not require the differentiability of density. Instead of the mass density, we adopt the internal energy density (pressure) and its arbitrary function, which are smoothed quantities at the contact discontinuity, as the volume element used for the kernel integration. We call this new formulation density-independent SPH (DISPH). It handles the contact discontinuity without numerical problems. The results of standard tests such as the shock tube, Kelvin-Helmholtz and Rayleigh-Taylor instabilities, point-like explosion, and blob tests are all very favorable to DISPH. We conclude that DISPH solved most of the known difficulties of the standard SPH, without introducing additional numerical diffusion or breaking the exact force symmetry or energy conservation. Our new SPH includes the formulation proposed by Ritchie and Thomas as a special case. Our formulation can be extended to handle a non-ideal gas easily.
Low density carbonized composite foams
Kong, Fung-Ming (Pleasanton, CA)
1993-01-01
A carbonized composite foam having a density less than about 50 mg/cm.sup.3 and individual cell sizes no greater than about 1 .mu.m in diameter is described, and the process of making it.
Low density metal hydride foams
Maienschein, Jon L. (Oakland, CA); Barry, Patrick E. (Pleasant Hill, CA)
1991-01-01
Disclosed is a low density foam having a porosity of from 0 to 98% and a density less than about 0.67 gm/cc, prepared by heating a mixture of powered lithium hydride and beryllium hydride in an inert atmosphere at a temperature ranging from about 455 to about 490 K for a period of time sufficient to cause foaming of said mixture, and cooling the foam thus produced. Also disclosed is the process of making the foam.
Identification of cell density signal molecule
Schwarz, Richard I. (Oakland, CA)
1998-01-01
Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use.
Identification of cell density signal molecule
Schwarz, R.I.
1998-04-21
Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use. 2 figs.
Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.
2015-03-02
Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M_{2}(dobdc) and M_{3}(btc)_{2}. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.
High Density Sensor Network Development | The Ames Laboratory
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High Density Sensor Network Development
Modelling charge transfer reactions with the frozen density embedding formalism
Pavanello, Michele; Neugebauer, Johannes
2011-12-21
The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.
High-density fluid compositions
Sanders, D.C.
1981-09-29
Clear, high-density fluids suitable for use as well completion, packing, and perforation media comprise aqueous solutions of zinc bromide and calcium bromide having densities lying in the range of about 14.5 up to about 18.0 pounds per gallon and measured PH's lying in the range of about 3.5 up to about 6.0. Optionally, such fluids may also comprise calcium chloride and/or a soluble film-forming amine-based corrosion inhibitor. Such fluids under conditions of ordinary use exhibit low corrosion rates and have crystallization points lying well below the range of temperatures under which they are used.
Statistical density modification using local pattern matching
Terwilliger, Thomas C.
2007-01-23
A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.
Direct experimental determination of spectral densities of molecular complexes
Pachón, Leonardo A.; Brumer, Paul
2014-11-07
Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the spectral density is characterized, all the time scales are captured and no artificial separation between fast and slow processes need to be invoked. Based on the fluorescence Stokes shift function, we utilize a simple and robust strategy to extract the spectral density of a number of molecular complexes from available experimental data. Specifically, we show that experimental data for dye molecules in several solvents, amino acid proteins in water, and some photochemical systems (e.g., rhodopsin and green fluorescence proteins), are well described by a three-parameter family of sub-Ohmic spectral densities that are characterized by a fast initial Gaussian-like decay followed by a slow algebraic-like decay rate at long times.
Single particle density of trapped interacting quantum gases
Bala, Renu; Bosse, J.; Pathak, K. N.
2015-05-15
An expression for single particle density for trapped interacting gases has been obtained in first order of interaction using Green’s function method. Results are easily simplified for homogeneous quantum gases and are found to agree with famous results obtained by Huang-Yang-Luttinger and Lee-Yang.
Density variations and anomalies in palladium compacts
Back, D.; Jones, T.; Ransick, M.; Walburg, T.; Werkmeister, D.
1992-05-14
Low-density compacts of palladium powder have relative densities of about 30{plus minus}10% TD. The variations in density are of concern for operations such as chemical/hydrogen pump systems because heat, mass, and momentum transport properties can be affected. Variations in density result from the inherent nature and interacting forces of UASA compaction of powder in cylinders. In addition to these expected variations, discontinuous density anomalies, such as cracks or high density ridges, are also found. An anomaly of particular concern was found to resemble a steer's head.'' it is a symmetrical region of low density located at or near the center of a compact. Typically, this region is surrounded by a band of high density, compacted palladium that sometimes exceeds the density of the surrounding compact matrix by a factor of three. This report examines these density variations and anomalies both theoretically and empirically.
Density variations and anomalies in palladium compacts
Back, D.; Jones, T.; Ransick, M.; Walburg, T.; Werkmeister, D.
1992-05-14
Low-density compacts of palladium powder have relative densities of about 30{plus_minus}10% TD. The variations in density are of concern for operations such as chemical/hydrogen pump systems because heat, mass, and momentum transport properties can be affected. Variations in density result from the inherent nature and interacting forces of UASA compaction of powder in cylinders. In addition to these expected variations, discontinuous density anomalies, such as cracks or high density ridges, are also found. An anomaly of particular concern was found to resemble a ``steer`s head.`` it is a symmetrical region of low density located at or near the center of a compact. Typically, this region is surrounded by a band of high density, compacted palladium that sometimes exceeds the density of the surrounding compact matrix by a factor of three. This report examines these density variations and anomalies both theoretically and empirically.
Probability distribution of the vacuum energy density
Duplancic, Goran; Stefancic, Hrvoje; Glavan, Drazen
2010-12-15
As the vacuum state of a quantum field is not an eigenstate of the Hamiltonian density, the vacuum energy density can be represented as a random variable. We present an analytical calculation of the probability distribution of the vacuum energy density for real and complex massless scalar fields in Minkowski space. The obtained probability distributions are broad and the vacuum expectation value of the Hamiltonian density is not fully representative of the vacuum energy density.
Nishikawa, Takeshi
2014-07-15
Most conventional atomic models in a plasma do not treat the effect of the plasma on the free-electron state density. Using a nearest neighbor approximation, the state densities in hydrogenic plasmas for both bound and free electrons were evaluated and the effect of the plasma on the atomic model (especially for the state density of the free electron) was studied. The model evaluates the electron-state densities using the potential distribution formed by the superposition of the Coulomb potentials of two ions. The potential from one ion perturbs the electronic state density on the other. Using this new model, one can evaluate the free-state density without making any ad-hoc assumptions. The resulting contours of the average ionization degree, given as a function of the plasma temperature and density, are shifted slightly to lower temperatures because of the effect of the increasing free-state density.
Oxides having high energy densities
Ceder, Gerbrand; Kang, Kisuk
2013-09-10
Certain disclosed embodiments generally relate to oxide materials having relatively high energy and/or power densities. Various aspects of the embodiments are directed to oxide materials having a structure B.sub.i(M.sub.jY.sub.k)O.sub.2, for example, a structure Li.sub.j(Ni.sub.jY.sub.k)O.sub.2 such as Li(Ni.sub.0.5Mn.sub.0.5)O.sub.2. In this structure, Y represents one or more atoms, each independently selected from the group consisting of alkaline earth metals, transition metals, Group 14 elements, Group 15, or Group 16 elements. In some embodiments, such an oxide material may have an O3 crystal structure, and/or a layered structure such that the oxide comprises a plurality of first, repeating atomic planes comprising Li, and a plurality of second, repeating atomic planes comprising Ni and/or Y.
Breast Density and Cancer | GE Global Research
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Breast Cancer Awareness Series: Understanding Breast Density Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click to share (Opens in new window) Click to share on LinkedIn (Opens in new window) Click to share on Tumblr (Opens in new window) Breast Cancer Awareness Series: Understanding Breast Density Researcher Andrea Schmitz describes what breast density is and discusses important health and diagnostics points related to breast density. You Might
Effect of composition on the density of multi-component molten nitrate salts.
Bradshaw, Robert W.
2009-12-01
The density of molten nitrate salts was measured to determine the effects of the constituents on the density of multi-component mixtures. The molten salts consisted of various proportions of the nitrates of potassium, sodium, lithium and calcium. Density measurements ere performed using an Archimedean method and the results were compared to data reported in the literature for the individual constituent salts or simple combinations, such as the binary Solar Salt mixture of NaNO3 and KNO3. The addition of calcium nitrate generally ncreased density, relative to potassium nitrate or sodium nitrate, while lithium nitrate decreased density. The temperature dependence of density is described by a linear equation regardless of composition. The molar volume, and thereby, density of multi-component mixtures an be calculated as a function of temperature using a linear additivity rule based on the properties of the individual constituents.
Aerodynamic Focusing Of High-Density Aerosols
Ruiz, D. E.; Fisch, Nathaniel
2014-02-24
High-density micron-sized particle aerosols might form the basis for a number of applications in which a material target with a particular shape might be quickly ionized to form a cylindrical or sheet shaped plasma. A simple experimental device was built in order to study the properties of high-density aerosol focusing for 1#22; m silica spheres. Preliminary results recover previous findings on aerodynamic focusing at low densities. At higher densities, it is demonstrated that the focusing properties change in a way which is consistent with a density dependent Stokes number.
Hedegĺrd, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jřrgen Aagaard
2015-06-14
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
Composition for detection of cell density signal molecule
Schwarz, Richard I. (Oakland, CA)
2001-01-01
Disclosed herein is a novel proteinaceous cell density signal molecule (CDS), which is secreted by fibroblastic cells in culture, preferably tendon cells, and which provides a means by which the cells self-regulate their proliferation and the expression of differentiated function. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use.
Hollman, David S.; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 ; Schaefer, Henry F.; Valeev, Edward F.
2014-02-14
A local density fitting scheme is considered in which atomic orbital (AO) products are approximated using only auxiliary AOs located on one of the nuclei in that product. The possibility of variational collapse to an unphysical “attractive electron” state that can affect such density fitting [P. Merlot, T. Kjćrgaard, T. Helgaker, R. Lindh, F. Aquilante, S. Reine, and T. B. Pedersen, J. Comput. Chem. 34, 1486 (2013)] is alleviated by including atom-wise semidiagonal integrals exactly. Our approach leads to a significant decrease in the computational cost of density fitting for Hartree–Fock theory while still producing results with errors 2–5 times smaller than standard, nonlocal density fitting. Our method allows for large Hartree–Fock and density functional theory computations with exact exchange to be carried out efficiently on large molecules, which we demonstrate by benchmarking our method on 200 of the most widely used prescription drug molecules. Our new fitting scheme leads to smooth and artifact-free potential energy surfaces and the possibility of relatively simple analytic gradients.
The Quantum Energy Density: Improved E
Krogel, Jaron; Yu, Min; Kim, Jeongnim; Ceperley, David M.
2013-01-01
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, dened in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon \\gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy dierences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more eciently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.
Quartz resonator fluid density and viscosity monitor
Martin, Stephen J. (Albuquerque, NM); Wiczer, James J. (Albuquerque, NM); Cernosek, Richard W. (Albuquerque, NM); Frye, Gregory C. (Cedar Crest, NM); Gebert, Charles T. (Albuquerque, NM); Casaus, Leonard (Bernalillo, NM); Mitchell, Mary A. (Tijeras, NM)
1998-01-01
A pair of thickness-shear mode resonators, one smooth and one with a textured surface, allows fluid density and viscosity to be independently resolved. A textured surface, either randomly rough or regularly patterned, leads to trapping of liquid at the device surface. The synchronous motion of this trapped liquid with the oscillating device surface allows the device to weigh the liquid; this leads to an additional response that depends on liquid density. This additional response enables a pair of devices, one smooth and one textured, to independently resolve liquid density and viscosity; the difference in responses determines the density while the smooth device determines the density-viscosity product, and thus, the pair determines both density and viscosity.
Method of synthesizing a low density material
Lorensen, L.E.; Monaco, S.B.
1987-02-27
A novel method of synthesizing a polymeric material of low density of the order of 50mg/cc or less. Such a low density material has applications in many areas including laser target fabrication. The method comprises preparing a polymer blend of two incompatible polymers as a major and a minor phase by mixing them and extruding the mixture, and then selectively extracting the major component, to yield a fine, low density structure.
ARM - Lesson Plans: Air Density and Temperature
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Density and Temperature Outreach Home Room News Publications Traditional Knowledge Kiosks Barrow, Alaska Tropical Western Pacific Site Tours Contacts Students Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Lesson Plans: Air Density and Temperature Objective The objective of this activity is to investigate the effect of temperature on the density of air. Materials Each group of students will need the following: Balloon
Mini-review of Electron Density Visualization
Adler, Joan; Adler, Omri; Kreif, Meytal; Cohen, Or; Grosso, Bastien; Hashibon, Adham; Cooper, Valentino R
2015-01-01
We describe both educational and research oriented examples of electronic density visualization with AViz. Several detailed cases are presented and the procedures for their preparation are described.
Chiral dynamics and peripheral transverse densities Granados...
Office of Scientific and Technical Information (OSTI)
dynamics and peripheral transverse densities Granados, Carlos G. Uppsala University (Sweden); Weiss, Christian JLAB, Newport News, VA (United States) 72 PHYSICS OF ELEMENTARY...
Calculating Atomic Number Densities for Uranium
Energy Science and Technology Software Center (OSTI)
1993-01-01
Provides method to calculate atomic number densities of selected uranium compounds and hydrogenous moderators for use in nuclear criticality safety analyses at gaseous diffusion uranium enrichment facilities.
Breast Density and Cancer | GE Global Research
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Home > Innovation > Breast Cancer Awareness Series: Understanding Breast Density Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click...
3-D capacitance density imaging system
Fasching, G.E.
1988-03-18
A three-dimensional capacitance density imaging of a gasified bed or the like in a containment vessel is achieved using a plurality of electrodes provided circumferentially about the bed in levels and along the bed in channels. The electrodes are individually and selectively excited electrically at each level to produce a plurality of current flux field patterns generated in the bed at each level. The current flux field patterns are suitably sensed and a density pattern of the bed at each level determined. By combining the determined density patterns at each level, a three-dimensional density image of the bed is achieved. 7 figs.
Marushka, Viktor; Zabeida, Oleg Martinu, Ludvik
2014-11-01
The uniformity of ion density is critical for applications relying on the ion assisted deposition technique for the fabrication of the high quality thin films. The authors propose and describe here a method allowing one to calculate the ion density distribution on spherical substrate holders under stationary and rotating conditions for different positions of the ion source. The ion beam shape was approximated by a cos{sup n} function, and the ion current density was represented by a function inversely proportional to the distance from the ion source in accordance with our experimental results. As an example, a calculation of the current density distribution on the spherical cap substrate was performed for a broad beam ion source operated with an anode current of 3?A. The authors propose an approach for process optimization with respect to the ion source position and its inclination, in terms of uniformity and absolute value of the ion current density.
High bandwidth vapor density diagnostic system
Globig, Michael A. (Antioch, CA); Story, Thomas W. (Oakley, CA)
1992-01-01
A high bandwidth vapor density diagnostic system for measuring the density of an atomic vapor during one or more photoionization events. The system translates the measurements from a low frequency region to a high frequency, relatively noise-free region in the spectrum to provide improved signal to noise ratio.
High Energy Density Ultracapacitors | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon es038_smith_2011_p.pdf More Documents & Publications High Energy Density Ultracapacitors High Energy Density Ultracapacitors FY 2011 Annual Progress Report for Energy Storage R&D
High Energy Density Ultracapacitors | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
09 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon esp_22_smith.pdf More Documents & Publications High Energy Density Ultracapacitors High Energy Density Ultracapacitors Inexpensive, Nonfluorinated (or Partially Fluorinated) Anions for Lithium Salts and Ionic Liquids for Lithium Battery Electrolytes
Combinatorial nuclear level-density model (Journal Article) ...
Office of Scientific and Technical Information (OSTI)
Combinatorial nuclear level-density model Citation Details In-Document Search Title: Combinatorial nuclear level-density model A microscopic nuclear level-density model is ...
Neutral depletion and the helicon density limit
Magee, R. M.; Galante, M. E.; Carr, J. Jr.; Lusk, G.; McCarren, D. W.; Scime, E. E.
2013-12-15
It is straightforward to create fully ionized plasmas with modest rf power in a helicon. It is difficult, however, to create plasmas with density >10{sup 20} m{sup ?3}, because neutral depletion leads to a lack of fuel. In order to address this density limit, we present fast (1 MHz), time-resolved measurements of the neutral density at and downstream from the rf antenna in krypton helicon plasmas. At the start of the discharge, the neutral density underneath the antenna is reduced to 1% of its initial value in 15 ?s. The ionization rate inferred from these data implies that the electron temperature near the antenna is much higher than the electron temperature measured downstream. Neutral density measurements made downstream from the antenna show much slower depletion, requiring 14 ms to decrease by a factor of 1/e. Furthermore, the downstream depletion appears to be due to neutral pumping rather than ionization.
Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jarrige, Ignace; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; Taniguchi, Masaki; Kitazawa, Hideaki
2015-03-30
The electronic structure of Ceâ‚Pdâ‚‚â‚€Xâ‚† (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong fâ° (Ceâ´âş) component with a small fraction of fÂą (CeÂłâş) component. The spectral weight of fÂą component near the Fermi level Ceâ‚Pdâ‚‚â‚€Siâ‚† is stronger than that for Ceâ‚Pdâ‚‚â‚€Geâ‚† at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ceâ‚Pdâ‚‚â‚€Siâ‚† compared to Ceâ‚Pdâ‚‚â‚€Geâ‚†.
Carrier Density Modulation in Ge Heterostructure by Ferroelectric Switching
Ponath, Patrick; Fredrickson, Kurt; Posadas, Agham B.; Ren, Yuan; Vasudevan, Rama K; Okatan, Mahmut Baris; Jesse, Stephen; Aoki, Toshihiro; McCartney, Martha; Smith, David J; Kalinin, Sergei V; Lai, Keji; Demkov, Alexander A.
2015-01-01
The development of nonvolatile logic through direct coupling of spontaneous ferroelectric polarization with semiconductor charge carriers is nontrivial, with many issues, including epitaxial ferroelectric growth, demonstration of ferroelectric switching, and measurable semiconductor modulation. Here we report a true ferroelectric field effect carrier density modulation in an underlying Ge(001) substrate by switching of the ferroelectric polarization in the epitaxial c-axis-oriented BaTiO3 (BTO) grown by molecular beam epitaxy (MBE) on Ge. Using density functional theory, we demonstrate that switching of BTO polarization results in a large electric potential change in Ge. Aberration-corrected electron microscopy confirms the interface sharpness, and BTO tetragonality. Electron-energy-loss spectroscopy (EELS) indicates the absence of any low permittivity interlayer at the interface with Ge. Using piezoelectric force microscopy (PFM), we confirm the presence of fully switchable, stable ferroelectric polarization in BTO that appears to be single domain. Using microwave impedance microscopy (MIM), we clearly demonstrate a ferroelectric field effect.
CO2 Capture by Metal-Organic Frameworks with van der Waals Density
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Functionals | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Phys. Chem. A 116 (20), 4957 (2012) DOI: 10.1021/jp302190v Abstract Image Abstract We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO2 within two distinct
Energy Science and Technology Software Center (OSTI)
1986-05-01
The ALTERNATIVE LIBRARY is a library of elementary functions prepared for use with the standard FORTRAN compiler under 4.2 BSD UNIX as an alternative to the standard system library. The library offers improved accuracy as well as additional capabilities. It includes routines ASIN, ACOS, COSH, EXP, LOG, LOG10, POW, SIN, COS, SINH, TAN, and TANH. These alternative routines have slightly modified domains and slightly different responses to invalid arguments. Four routines, not part of themore »standard library, are provided: ADX(X,N), a double-precision function that returns the double-precision argument X scaled by 2 raised to the Nth power; INTXP(X), an integer function that returns as a signed integer the exponent of the double-precision argument X; SETXP(X,N), a double-precision function that returns the double-precision argument X with its exponent replaced by N; and DCOTAN(X), a double-precision function that returns the cotangent of the double-precision argument X, where X is given in radians.« less
Density controlled carbon nanotube array electrodes
Ren, Zhifeng F. (Newton, MA); Tu, Yi (Belmont, MA)
2008-12-16
CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.
High density load bearing insulation peg
Nowobilski, Jeffert J. (Orchard Park, NY); Owens, William J. (Kenmore, NY)
1985-01-01
A high density peg which can support a large load and exhibits excellent thermal resistance produced by a method wherein the peg is made in compliance with specified conditions of time, temperature and pressure.
Shock compression of low-density foams
Holmes, N.C.
1993-07-01
Shock compression of very low density micro-cellular materials allows entirely new regimes of hot fluid states to be investigated experimentally. Using a two-stage light-gas gun to generate strong shocks, temperatures of several eV are readily achieved at densities of roughly 0.5--1 g/cm{sup 3} in large, uniform volumes. The conditions in these hot, expanded fluids are readily found using the Hugoniot jump conditions. We will briefly describe the basic methodology for sample preparation and experimental measurement of shock velocities. We present data for several materials over a range of initial densities. This paper will explore the applications of these methods for investigations of equations of state and phase diagrams, spectroscopy, and plasma physics. Finally, we discus the need for future work on these and related low-density materials.
High Energy Density Ultracapacitors | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. PDF icon es038smith2010o.pdf More Documents & Publications High Energy Density Ultracapacitors High ...
Fact #661: February 7, 2011 Population Density
Broader source: Energy.gov [DOE]
The density of the population in the U.S., measured as the number of people per square mile, affects the way goods and people are transported. The newly released 2010 Census data show that, on a...
Spacetime Average Density (SAD) cosmological measures
Page, Don N.
2014-11-01
The measure problem of cosmology is how to obtain normalized probabilities of observations from the quantum state of the universe. This is particularly a problem when eternal inflation leads to a universe of unbounded size so that there are apparently infinitely many realizations or occurrences of observations of each of many different kinds or types, making the ratios ambiguous. There is also the danger of domination by Boltzmann Brains. Here two new Spacetime Average Density (SAD) measures are proposed, Maximal Average Density (MAD) and Biased Average Density (BAD), for getting a finite number of observation occurrences by using properties of the Spacetime Average Density (SAD) of observation occurrences to restrict to finite regions of spacetimes that have a preferred beginning or bounce hypersurface. These measures avoid Boltzmann brain domination and appear to give results consistent with other observations that are problematic for other widely used measures, such as the observation of a positive cosmological constant.
Separation of carbon nanotubes in density gradients
Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)
2010-02-16
The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.
Separation of carbon nanotubes in density gradients
Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)
2012-02-07
The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.
Density driven structural transformations in amorphous semiconductor
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clathrates (Journal Article) | SciTech Connect Density driven structural transformations in amorphous semiconductor clathrates Citation Details In-Document Search Title: Density driven structural transformations in amorphous semiconductor clathrates The pressure induced crystalline collapse at 14.7 GPa and polyamorphic structures of the semiconductor clathrate Sr8Ga16Ge30 are reported up to 35 GPa. In-situ total scattering measurements under pressure allow the direct microscopic inspection
Density driven structural transformations in amorphous semiconductor
Office of Scientific and Technical Information (OSTI)
clathrates (Journal Article) | SciTech Connect Density driven structural transformations in amorphous semiconductor clathrates Citation Details In-Document Search Title: Density driven structural transformations in amorphous semiconductor clathrates Authors: Tulk, C.A. ; dos Santos, A.M. ; Neuefeind, J.C. ; Molaison, J.J. ; Sales, B.C. ; HonkimĂ¤ki, V. [1] ; ESRF) [2] + Show Author Affiliations (ORNL) ( Publication Date: 2015-09-22 OSTI Identifier: 1221429 Resource Type: Journal Article
High-Energy-Density Plasmas, Fluids
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Capabilities Â» High-Energy-Density Plasmas, Fluids /science-innovation/_assets/images/icon-science.jpg High-Energy-Density Plasmas, Fluids National security depends on science and technology. The United States relies on Los Alamos National Laboratory for the best of both. No place on Earth pursues a broader array of world-class scientific endeavors. TRIDENT target chamber Sasi Palaniyappan, right, and Rahul Shah left inside a target chamber where the TRIDENT short pulse laser is aimed at a very
Chaos and structure of level densities (Journal Article) | SciTech Connect
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Journal Article: Chaos and structure of level densities Citation Details In-Document Search Title: Chaos and structure of level densities The energy region of the first few MeV above the ground state shows interesting features of the nucleus. Beyond an ordered energy region just above the ground-state the dynamics changes, and chaotic features are observed in the neutron resonance region. The statistical properties of energies and wave-functions are common to all chaotic nuclei. However, if
Method of altering the effective bulk density of solid material and the resulting product
Kool, Lawrence B. (Ann Arbor, MI); Nolen, Robert L. (Ann Arbor, MI); Solomon, David E. (Ann Arbor, MI)
1983-01-01
A method of adjustably tailoring the effective bulk density of a solid material in which a mixture comprising the solid material, a film-forming polymer and a volatile solvent are sprayed into a drying chamber such that the solvent evaporates and the polymer dries into hollow shells having the solid material captured within the shell walls. Shell density may be varied as a function of solid/polymer concentration, droplet size and drying temperature.
The transition to the metallic state in low density hydrogen
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim
2015-11-18
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmoreÂ Â» order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.Â«Â less
The transition to the metallic state in low density hydrogen
McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim
2015-11-18
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r_{s} = 2.27(3)a_{0}. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.
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mFUSE: Function Sequencer for MATLAB Help Manual LANL/UCSD Engineering Institute LA-CC-10-033 LA-UR 10-01264 c Copyright 2010, Los Alamos National Security, LLC All rights reserved. July 29, 2010 LA-CC-10-033 LA-UR 10-01264 Contents I What is mFUSE? 4 1 Features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 2 Version Numbers . . . . . . . . . . . . . . . . . . . . . . . . . . 6 3 About This Manual . . . . . . . . . . . . . . . . . . . . . . . . 6 4 Author Information . . . . .
INTERMITTENCY OF SOLAR WIND DENSITY FLUCTUATIONS FROM ION TO ELECTRON SCALES
Chen, C. H. K.; Sorriso-Valvo, L.; Šafránková, J.; N?me?ek, Z.
2014-07-01
The intermittency of density fluctuations in the solar wind at kinetic scales has been examined using high time resolution Faraday cup measurements from the Spektr-R spacecraft. It was found that the probability density functions (PDFs) of the fluctuations are highly non-Gaussian over this range, but do not show large changes in shape with scale. These properties are statistically similar to those of the magnetic fluctuations and are important to understanding the dynamics of small scale turbulence in the solar wind. Possible explanations for the behavior of the density and magnetic fluctuations are discussed.
Weak measurement and Bohmian conditional wave functions
Norsen, Travis; Struyve, Ward
2014-11-15
It was recently pointed out and demonstrated experimentally by Lundeen et al. that the wave function of a particle (more precisely, the wave function possessed by each member of an ensemble of identically-prepared particles) can be “directly measured” using weak measurement. Here it is shown that if this same technique is applied, with appropriate post-selection, to one particle from a perhaps entangled multi-particle system, the result is precisely the so-called “conditional wave function” of Bohmian mechanics. Thus, a plausibly operationalist method for defining the wave function of a quantum mechanical sub-system corresponds to the natural definition of a sub-system wave function which Bohmian mechanics uniquely makes possible. Similarly, a weak-measurement-based procedure for directly measuring a sub-system’s density matrix should yield, under appropriate circumstances, the Bohmian “conditional density matrix” as opposed to the standard reduced density matrix. Experimental arrangements to demonstrate this behavior–and also thereby reveal the non-local dependence of sub-system state functions on distant interventions–are suggested and discussed. - Highlights: • We study a “direct measurement” protocol for wave functions and density matrices. • Weakly measured states of entangled particles correspond to Bohmian conditional states. • Novel method of observing quantum non-locality is proposed.
Function and dynamics of aptamers: A case study on the malachite green aptamer
Wang, Tianjiao
2008-12-01
Aptamers are short single-stranded nucleic acids that can bind to their targets with high specificity and high affinity. To study aptamer function and dynamics, the malachite green aptamer was chosen as a model. Malachite green (MG) bleaching, in which an OH- attacks the central carbon (C1) of MG, was inhibited in the presence of the malachite green aptamer (MGA). The inhibition of MG bleaching by MGA could be reversed by an antisense oligonucleotide (AS) complementary to the MGA binding pocket. Computational cavity analysis of the NMR structure of the MGA-MG complex predicted that the OH{sup -} is sterically excluded from the C1 of MG. The prediction was confirmed experimentally using variants of the MGA with changes in the MG binding pocket. This work shows that molecular reactivity can be reversibly regulated by an aptamer-AS pair based on steric hindrance. In addition to demonstrate that aptamers could control molecular reactivity, aptamer dynamics was studied with a strategy combining molecular dynamics (MD) simulation and experimental verification. MD simulation predicted that the MG binding pocket of the MGA is largely pre-organized and that binding of MG involves reorganization of the pocket and a simultaneous twisting of the MGA terminal stems around the pocket. MD simulation also provided a 3D-structure model of unoccupied MGA that has not yet been obtained by biophysical measurements. These predictions were consistent with biochemical and biophysical measurements of the MGA-MG interaction including RNase I footprinting, melting curves, thermodynamic and kinetic constants measurement. This work shows that MD simulation can be used to extend our understanding of the dynamics of aptamer-target interaction which is not evident from static 3D-structures. To conclude, I have developed a novel concept to control molecular reactivity by an aptamer based on steric protection and a strategy to study the dynamics of aptamer-target interaction by combining MD simulation and experimental verification. The former has potential application in controlling metabolic reactions and protein modifications by small reactants and the latter may serve as a general approach to study the dynamics of aptamer-target interaction for new insights into mechanisms of aptamer-target recognition.
High power density solid oxide fuel cells
Pham, Ai Quoc; Glass, Robert S.
2004-10-12
A method for producing ultra-high power density solid oxide fuel cells (SOFCs). The method involves the formation of a multilayer structure cells wherein a buffer layer of doped-ceria is deposited intermediate a zirconia electrolyte and a cobalt iron based electrode using a colloidal spray deposition (CSD) technique. For example, a cobalt iron based cathode composed of (La,Sr)(Co,Fe)O (LSCF) may be deposited on a zirconia electrolyte via a buffer layer of doped-ceria deposited by the CSD technique. The thus formed SOFC have a power density of 1400 mW/cm.sup.2 at 600.degree. C. and 900 mW/cm.sup.2 at 700.degree. C. which constitutes a 2-3 times increased in power density over conventionally produced SOFCs.
Fabrication of low density ceramic material
Meek, T.T.; Blake, R.D.; Sheinberg, H.
1985-01-01
A precursor mixture and a method of making a low-density ceramic structural material are disclosed. The precursor mixture includes hollow microballoons, typically made of glass, together with a cementing agent capable of being cured by microwave irradiation. A preferred cementing agent is liquid hydrated potassium silicate, which is mixed with the glass microballoons to form a slurry. Upon irradiation the potassium silicate is dehydrated to form a solid porous matrix in which the microballoons are evenly distributed. Ground glass or other filling agents may be included in the slurry to enhance the properties of the final product. Low-density structural ceramics having densities on the order of 0.1 to 0.3 are obtained.
Statistical approach to nuclear level density
Sen'kov, R. A.; Horoi, M.; Zelevinsky, V. G.
2014-10-15
We discuss the level density in a finite many-body system with strong interaction between the constituents. Our primary object of applications is the atomic nucleus but the same techniques can be applied to other mesoscopic systems. We calculate and compare nuclear level densities for given quantum numbers obtained by different methods, such as nuclear shell model (the most successful microscopic approach), our main instrument - moments method (statistical approach), and Fermi-gas model; the calculation with the moments method can use any shell-model Hamiltonian excluding the spurious states of the center-of-mass motion. Our goal is to investigate statistical properties of nuclear level density, define its phenomenological parameters, and offer an affordable and reliable way of calculation.
Low density, microcellular foams, preparation, and articles
Young, A.T.
1982-03-03
A microcellular low-density foam of poly(4-methyl-1-pentene) particularly useful for forming targets for inertial confinement fusion has been developed. Articles made from the foam have been machined to tolerances of 0.0001 inch, although the densities of the fragile foam are low (about 10 to about 100 mg/cc) and the cell sizes are small (about 10 to about 30 ..mu..m). Methods for forming the foam and articles are given. The yield strength of the foam of the invention is higher than was obtained in other structures of this same material.
Low density, microcellular foams, preparation, and articles
Young, Ainslie T. (Los Alamos, NM); Marsters, Robert G. (Jemez Springs, NM); Moreno, Dawn K. (Espanola, NM)
1984-01-01
A microcellular low density foam of poly(4-methyl-1-pentene) which is particularly useful for forming targets for inertial confinement fusion has been developed. Articles made from the foam have been machined to tolerances of 0.0001 inch, although the densities of the fragile foam are low (about 10 to about 100 mg/cc) and the cell sizes are small (about 10 to about 30 .mu.m). Methods for forming the foam and articles are given; and the yield strength of the foam of the invention is higher than was obtained in other structures of this same material.
Interferometer for the measurement of plasma density
Jacobson, Abram R. (Los Alamos, NM)
1980-01-01
An interferometer which combines the advantages of a coupled cavity interferometer requiring alignment of only one light beam, and a quadrature interferometer which has the ability to track multi-fringe phase excursions unambiguously. The device utilizes a Bragg cell for generating a signal which is electronically analyzed to unambiguously determine phase modulation which is proportional to the path integral of the plasma density.
Density waves in the Calogero model - revisited
Bardek, V. Feinberg, J. Meljanac, S.
2010-03-15
The Calogero model bears, in the continuum limit, collective excitations in the form of density waves and solitary modulations of the density of particles. This sector of the spectrum of the model was investigated, mostly within the framework of collective-field theory, by several authors, over the past 15 years or so. In this work we shall concentrate on periodic solutions of the collective BPS-equation (also known as 'finite amplitude density waves'), as well as on periodic solutions of the full static variational equations which vanish periodically (also known as 'large amplitude density waves'). While these solutions are not new, we feel that our analysis and presentation add to the existing literature, as we explain in the text. In addition, we show that these solutions also occur in a certain two-family generalization of the Calogero model, at special points in parameter space. A compendium of useful identities associated with Hilbert transforms, including our own proofs of these identities, appears in Appendix A. In Appendix B we also elucidate in the present paper some fine points having to do with manipulating Hilbert-transforms, which appear ubiquitously in the collective field formalism. Finally, in order to make this paper self-contained, we briefly summarize in Appendix C basic facts about the collective field formulation of the Calogero model.
Durable high-density data storage
Stutz, R.A.; Lamartine, B.C.
1996-09-01
This paper will discuss the Focus Ion Beam (FIB) milling process, media life considerations, and methods of reading the micromilled data. The FIB process for data storage provides a new non-magnetic storage method for archiving large amounts of data. The process stores data on robust materials such as steel, silicon, and gold coated silicon. The storage process was developed to provide a method to insure the long term storage life of data. We estimate the useful life of data written on silicon or gold coated silicon to be a few thousand years. The process uses an ion beam to carve material from the surface much like stone cutting. The deeper information is carved into the media the longer the expected life of the information. The process can read information in three formats: (1) binary at densities of 3.5 Gbits/cm{sup 2}, (2) alphanumeric at optical or non-optical density, and (3) graphical at optical and non-optical density. The formats can be mixed on the same media; and thus it is possible to record, in a human readable format, instructions that can be read using an optical microscope. These instructions provide guidance on reading the higher density information.
?Linear Gas Jet with Tailored Density Profile"
KRISHNAN, Mahadevan
2012-12-10
Supersonic, highly collimated gas jets and gas-filled capillary discharge waveguides are two primary targets of choice for Laser Plasma Accelerators (LPA) . Present gas jets have lengths of only 2-4 mm at densities of 1-4E19 cm-3, sufficient for self trapping and electron acceleration to energies up to ~150 MeV. Capillary structures 3 cm long have been used to accelerate beams up to 1 GeV. Capillary discharges used in LPAs serve to guide the pump laser and optimize the energy gain. A wall-stabilized capillary discharge provides a transverse profile across the channel that helps guide the laser and combat diffraction. Gas injection via a fast nozzle at one end provides some longitudinal density control, to improve the coupling. Gas jets with uniform or controlled density profiles may be used to control electron bunch injection and are being integrated into capillary experiments to add tuning of density. The gas jet for electron injection has not yet been optimized. Our Ph-I results have provided the LPA community with an alternative path to realizing a 2-3GeV electron bunch using just a gas jet. For example, our slit/blade combination gives a 15-20mm long acceleration path with tunable density profile, serving as an alternative to a 20-mm long capillary discharge with gas injection at one end. In Ph-II, we will extend these results to longer nozzles, to see whether we can synthesize 30 or 40-mm long plasma channels for LPAs.
Using Radio Waves to Control Fusion Plasma Density
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Using Radio Waves to Control Fusion Plasma Density Using Radio Waves to Control Fusion Plasma Density Simulations Run at NERSC Support Fusion Experiments at MIT, General Atomics ...
A New Mechanism of Charge Density Wave Discovered in Transition...
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8 A New Mechanism of Charge Density Wave Discovered in Transition Metal Dichalcogenides Charge density waves (CDW) are a type of coupled electronic-lattice instability found in...
Combinatorial nuclear level-density model (Journal Article) ...
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Combinatorial nuclear level-density model Citation Details In-Document Search Title: Combinatorial nuclear level-density model You are accessing a document from the Department ...
Research on Factors Relating to Density and Climate Change |...
on Factors Relating to Density and Climate Change Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Research on Factors Relating to Density and Climate Change Agency...
Mitigating Breakdown in High Energy Density Perovskite Polymer...
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Mitigating Breakdown in High Energy Density Perovskite Polymer Nanocomposite Capacitors Mitigating Breakdown in High Energy Density Perovskite Polymer Nanocomposite Capacitors 2012 ...
High Energy Density Laboratory Plasmas Program | National Nuclear...
National Nuclear Security Administration (NNSA)
density physics (HEDP). An interagency task force report identified four research categories within the field of HEDP: astrophysics, high energy density nuclear physics, high ...
Low density biodegradable shape memory polyurethane foams for...
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Low density biodegradable shape memory polyurethane foams for embolic biomedical applications Citation Details In-Document Search Title: Low density biodegradable shape memory...
Effects of Ambient Density and Temperature on Soot Formation...
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Ambient Density and Temperature on Soot Formation under High-EGR Conditions Effects of Ambient Density and Temperature on Soot Formation under High-EGR Conditions Presentation...
High Energy Density Laboratory Plasmas Program | National Nuclear...
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Jobs Apply for Our Jobs Our Jobs Working at NNSA Blog Home High Energy Density Laboratory Plasmas Program High Energy Density Laboratory Plasmas Program NNSA invests in next ...
Key Parameters Governing the Energy Density of Rechargeable Li...
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Key Parameters Governing the Energy Density of Rechargeable LiS Batteries Citation Details In-Document Search Title: Key Parameters Governing the Energy Density of Rechargeable ...
Reimund, Kevin K.; McCutcheon, Jeffrey R.; Wilson, Aaron D.
2015-08-01
A general method was developed for estimating the volumetric energy efficiency of pressure retarded osmosis via pressure-volume analysis of a membrane process. The resulting model requires only the osmotic pressure, ?, and mass fraction, w, of water in the concentrated and dilute feed solutions to estimate the maximum achievable specific energy density, uu, as a function of operating pressure. The model is independent of any membrane or module properties. This method utilizes equilibrium analysis to specify the volumetric mixing fraction of concentrated and dilute solution as a function of operating pressure, and provides results for the total volumetric energy density of similar order to more complex models for the mixing of seawater and riverwater. Within the framework of this analysis, the total volumetric energy density is maximized, for an idealized case, when the operating pressure is ?/(1+?w?ą), which is lower than the maximum power density operating pressure, ??/2, derived elsewhere, and is a function of the solute osmotic pressure at a given mass fraction. It was also found that a minimum 1.45 kmol of ideal solute is required to produce 1 kWh of energy while a system operating at “maximum power density operating pressure” requires at least 2.9 kmol. Utilizing this methodology, it is possible to examine the effects of volumetric solution cost, operation of a module at various pressure, and operation of a constant pressure module with various feed.
Global coherence of dust density waves
Killer, Carsten; Melzer, André
2014-06-15
The coherence of self-excited three-dimensional dust density waves has been experimentally investigated by comparing global and local wave properties. For that purpose, three-dimensional dust clouds have been confined in a radio frequency plasma with thermophoretic levitation. Global wave properties have been measured from the line-of-sight integrated dust density obtained from homogenous light extinction measurements. Local wave properties have been obtained from thin, two-dimensional illuminated laser slices of the cloud. By correlating the simultaneous global and local wave properties, the spatial coherence of the waves has been determined. We find that linear waves with small amplitudes tend to be fragmented, featuring an incoherent wave field. Strongly non-linear waves with large amplitudes, however, feature a strong spatial coherence throughout the dust cloud, indicating a high level of synchronization.
Ultra-high density diffraction grating
Padmore, Howard A.; Voronov, Dmytro L.; Cambie, Rossana; Yashchuk, Valeriy V.; Gullikson, Eric M.
2012-12-11
A diffraction grating structure having ultra-high density of grooves comprises an echellette substrate having periodically repeating recessed features, and a multi-layer stack of materials disposed on the echellette substrate. The surface of the diffraction grating is planarized, such that layers of the multi-layer stack form a plurality of lines disposed on the planarized surface of the structure in a periodical fashion, wherein lines having a first property alternate with lines having a dissimilar property on the surface of the substrate. For example, in one embodiment, lines comprising high-Z and low-Z materials alternate on the planarized surface providing a structure that is suitable as a diffraction grating for EUV and soft X-rays. In some embodiments, line density of between about 10,000 lines/mm to about 100,000 lines/mm is provided.
Inductor Geometry With Improved Energy Density
Cui, H; Ngo, KDT; Moss, J; Lim, MHF; Rey, E
2014-10-01
The "constant-flux" concept is leveraged to achieve high magnetic-energy density, leading to inductor geometries with height significantly lower than that of conventional products. Techniques to shape the core and to distribute the winding turns to shape a desirable field profile are described for the two basic classes of magnetic geometries: those with the winding enclosed by the core and those with the core enclosed by the winding. A relatively constant flux distribution is advantageous not only from the density standpoint, but also from the thermal standpoint via the reduction of hot spots, and from the reliability standpoint via the suppression of flux crowding. In this journal paper on a constant-flux inductor (CFI) with enclosed winding, the foci are operating principle, dc analysis, and basic design procedure. Prototype cores and windings were routed from powder-iron disks and copper sheets, respectively. The design of CFI was validated by the assembled inductor prototype.
Density- and wavefunction-normalized Cartesian spherical harmonics for l â‰¤ 20
Michael, J. Robert; Volkov, Anatoliy
2015-03-01
The widely used pseudoatom formalism in experimental X-ray charge-density studies makes use of real spherical harmonics when describing the angular component of aspherical deformations of the atomic electron density in molecules and crystals. The analytical form of the density-normalized Cartesian spherical harmonic functions for up to l â‰¤ 7 and the corresponding normalization coefficients were reported previously by Paturle & Coppens. It was shown that the analytical form for normalization coefficients is available primarily for
Density- and wavefunction-normalized Cartesian spherical harmonics for l ? 20
Michael, J. Robert; Volkov, Anatoliy
2015-03-01
The widely used pseudoatom formalism in experimental X-ray charge-density studies makes use of real spherical harmonics when describing the angular component of aspherical deformations of the atomic electron density in molecules and crystals. The analytical form of the density-normalized Cartesian spherical harmonic functions for up to l ? 7 and the corresponding normalization coefficients were reported previously by Paturle & Coppens. It was shown that the analytical form for normalization coefficients is available primarily for
Density- and wavefunction-normalized Cartesian spherical harmonics for l â‰¤ 20
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Michael, J. Robert; Volkov, Anatoliy
2015-03-01
The widely used pseudoatom formalism in experimental X-ray charge-density studies makes use of real spherical harmonics when describing the angular component of aspherical deformations of the atomic electron density in molecules and crystals. The analytical form of the density-normalized Cartesian spherical harmonic functions for up to l â‰¤ 7 and the corresponding normalization coefficients were reported previously by Paturle & Coppens. It was shown that the analytical form for normalization coefficients is available primarily forl â‰¤ 4. Only in very special cases it is possible to derive an analytical representation of the normalization coefficients for 4 < l â‰¤ 7.moreÂ Â» In most cases for l > 4 the density normalization coefficients were calculated numerically to within seven significant figures. In this study we review the literature on the density-normalized spherical harmonics, clarify the existing notations, use the Paturleâ€“Coppens method in the Wolfram Mathematicasoftware to derive the Cartesian spherical harmonics for l â‰¤ 20 and determine the density normalization coefficients to 35 significant figures, and computer-generate a Fortran90 code. The article primarily targets researchers who work in the field of experimental X-ray electron density, but may be of some use to all who are interested in Cartesian spherical harmonics.Â«Â less
Energy flux density in a thermoacoustic couple
Cao, N.; Chen, S. |; Olson, R.; Swift, G.W.
1996-06-01
The hydro- and thermodynamical processes near and within a thermoacoustic couple are simulated and analyzed by numerical solution of the compressible Navier-Stokes, continuity, and energy equations for an ideal gas, concentrating on the time-averaged energy flux density in the gas. The numerical results show details of the heat sink at one end of the plates in the thermoacoustic couple. 15 refs., 10 figs., 1 tab.
High Island Densities and Long Range Repulsive Interactions: Fe on Epitaxial Graphene
Binz, Steven M.; Hupalo, Myron; Liu, Xiaojie; Wang, Cai-Zhuang; Lu, Wen-Cai; Thiel, Kai-Ming; Conrad, E.H.; Tringides, Michael C.
2012-07-13
The understanding of metal nucleation on graphene is essential for promising future applications, especially of magnetic metals which can be used in spintronics or computer storage media. A common method to study the grown morphology is to measure the nucleated island density n as a function of growth parameters. Surprisingly, the growth of Fe on graphene is found to be unusual because it does not follow classical nucleation: n is unexpectedtly high, it increases continuously with the deposited amount Î¸ and shows no temperature dependence. These unusual results indicate the presence of long range repulsive interactions. Kinetic Monte Carlo simulations and density functional theory calculations support this conclusion. In addition to answering an outstanding question in epitaxial growth, i.e., to find systems where long range interactions are present, the high density of magnetic islands, tunable with Î¸, is of interest for nanomagnetism applications.
Zaghloul, Mofreh R.
2015-06-15
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent way, implementing recent developments in the literature and taking high-density effects into account. A new chemical model (free energy function) is introduced in which the fluid is considered as a mixture of diatomic molecules, atoms, ions, and free electrons. Intensive short range hard core repulsion is taken into account together with partial degeneracy of free electrons and Coulomb interactions among charged particles. Samples of computational results are presented as a set of isotherms for the degree of ionization, dissociated fraction of molecules, pressure, and specific internal energy for a wide range of densities and temperatures. Predictions from the present model calculations show an improved and sensible physical behavior compared to other results in the literature.
Generation of Stationary Non-Gaussian Time Histories with a Specified Cross-spectral Density
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Smallwood, David O.
1997-01-01
The paper reviews several methods for the generation of stationary realizations of sampled time histories with non-Gaussian distributions and introduces a new method which can be used to control the cross-spectral density matrix and the probability density functions (pdfs) of the multiple input problem. Discussed first are two methods for the specialized case of matching the auto (power) spectrum, the skewness, and kurtosis using generalized shot noise and using polynomial functions. It is then shown that the skewness and kurtosis can also be controlled by the phase of a complex frequency domain description of the random process. The general casemoreÂ Â» of matching a target probability density function using a zero memory nonlinear (ZMNL) function is then covered. Next methods for generating vectors of random variables with a specified covariance matrix for a class of spherically invariant random vectors (SIRV) are discussed. Finally the general case of matching the cross-spectral density matrix of a vector of inputs with non-Gaussian marginal distributions is presented.Â«Â less
2010-04-01
Broad Funding Opportunity Announcement Project: FastCAP is improving the performance of an ultracapacitor—a battery-like electronic device that can complement, and possibly even replace, an HEV or EV battery pack. Ultracapacitors have many advantages over conventional batteries, including long lifespans (over 1 million cycles, as compared to 10,000 for conventional batteries) and better durability. Ultracapacitors also charge more quickly than conventional batteries, and they release energy more quickly. However, ultracapacitors have fallen short of batteries in one key metric: energy density—high energy density means more energy storage. FastCAP is redesigning the ultracapacitor’s internal structure to increase its energy density. Ultracapacitors traditionally use electrodes made of irregularly shaped, porous carbon. FastCAP’s ultracapacitors are made of tiny, aligned carbon nanotubes. The nanotubes provide a regular path for ions moving in and out of the ultracapacitor’s electrode, increasing the overall efficiency and energy density of the device.
Effects of argon gas pressure on its metastable-state density in high-density plasmas
Seo, B. H.; Kim, J. H.; You, S. J.
2015-05-15
The effect of argon gas pressure on its metastable density in inductively coupled plasmas (ICPs) is investigated by using the laser-induced fluorescence method. Our results show that the metastable-state density of argon varies with the gas pressure depending on the measurement position; the density decreases with the pressure at a position far from the ICP antenna, whereas it increases with the pressure at a position near the antenna. This contrast in the metastable-state density trend with the pressure is explained by considering the electron temperature variations at the two measurement positions. The theoretical interpretation and calculation using a global model are also addressed in detail in this paper.
High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum
Amendt, Peter; Ho, Darwin D.; Jones, Ogden S.
2015-04-15
A recent low gas-fill density (0.6?mg/cc {sup 4}He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6?mg/cc {sup 4}He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.
Carrier Density Modulation in Ge Heterostructure by Ferroelectric Switching
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Ponath, Patrick; Fredrickson, Kurt; Posadas, Agham B.; Ren, Yuan; Vasudevan, Rama K; Okatan, Mahmut Baris; Jesse, Stephen; Aoki, Toshihiro; McCartney, Martha; Smith, David J; et al
2015-01-01
The development of nonvolatile logic through direct coupling of spontaneous ferroelectric polarization with semiconductor charge carriers is nontrivial, with many issues, including epitaxial ferroelectric growth, demonstration of ferroelectric switching, and measurable semiconductor modulation. Here we report a true ferroelectric field effect carrier density modulation in an underlying Ge(001) substrate by switching of the ferroelectric polarization in the epitaxial c-axis-oriented BaTiO3 (BTO) grown by molecular beam epitaxy (MBE) on Ge. Using density functional theory, we demonstrate that switching of BTO polarization results in a large electric potential change in Ge. Aberration-corrected electron microscopy confirms the interface sharpness, and BTO tetragonality. Electron-energy-lossmoreÂ Â» spectroscopy (EELS) indicates the absence of any low permittivity interlayer at the interface with Ge. Using piezoelectric force microscopy (PFM), we confirm the presence of fully switchable, stable ferroelectric polarization in BTO that appears to be single domain. Using microwave impedance microscopy (MIM), we clearly demonstrate a ferroelectric field effect.Â«Â less
Maximum likelihood density modification by pattern recognition of structural motifs
Terwilliger, Thomas C.
2004-04-13
An electron density for a crystallographic structure having protein regions and solvent regions is improved by maximizing the log likelihood of a set of structures factors {F.sub.h } using a local log-likelihood function: (x)+p(.rho.(x).vertline.SOLV)p.sub.SOLV (x)+p(.rho.(x).vertline.H)p.sub.H (x)], where p.sub.PROT (x) is the probability that x is in the protein region, p(.rho.(x).vertline.PROT) is the conditional probability for .rho.(x) given that x is in the protein region, and p.sub.SOLV (x) and p(.rho.(x).vertline.SOLV) are the corresponding quantities for the solvent region, p.sub.H (x) refers to the probability that there is a structural motif at a known location, with a known orientation, in the vicinity of the point x; and p(.rho.(x).vertline.H) is the probability distribution for electron density at this point given that the structural motif actually is present. One appropriate structural motif is a helical structure within the crystallographic structure.
Density gradient free electron collisionally excited x-ray laser
Campbell, E.M.; Rosen, M.D.
1984-11-29
An operational x-ray laser is provided that amplifies 3p-3s transition x-ray radiation along an approximately linear path. The x-ray laser is driven by a high power optical laser. The driving line focused optical laser beam illuminates a free-standing thin foil that may be associated with a substrate for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the x-ray laser gain medium. The x-ray laser may be driven by more than one optical laser beam. The x-ray laser has been successfully demonstrated to function in a series of experimental tests.
Density gradient free electron collisionally excited X-ray laser
Campbell, Edward M. (Pleasanton, CA); Rosen, Mordecai D. (Berkeley, CA)
1989-01-01
An operational X-ray laser (30) is provided that amplifies 3p-3s transition X-ray radiation along an approximately linear path. The X-ray laser (30) is driven by a high power optical laser. The driving line focused optical laser beam (32) illuminates a free-standing thin foil (34) that may be associated with a substrate (36) for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the X-ray laser gain medium. The X-ray laser (30) may be driven by more than one optical laser beam (32, 44). The X-ray laser (30) has been successfully demonstrated to function in a series of experimental tests.
Radiography to measure the longitudinal density gradients of Pd compacts
Back, D.D.
1992-05-14
This study used radiography to detect and quantify density gradients in green compacts of Palladium powder. Ultrasonic velocity measurements had been tried previously, but they were affected by material properties, in addition to the density, so that an alternative was sought. The alternative technique used radiographic exposures of a series of standard compacts whose density is known and correlated with the radiographic film density. These correlations are used to predict the density in subsequent compacts.
Method of high-density foil fabrication
Blue, Craig A.; Sikka, Vinod K.; Ohriner, Evan K.
2003-12-16
A method for preparing flat foils having a high density includes the steps of mixing a powdered material with a binder to form a green sheet. The green sheet is exposed to a high intensity radiative source adapted to emit radiation of wavelengths corresponding to an absorption spectrum of the powdered material. The surface of the green sheet is heated while a lower sub-surface temperature is maintained. An apparatus for preparing a foil from a green sheet using a radiation source is also disclosed.
Half-metallic ferromagnetism in Cr-doped semiconducting Ge-chalcogenide: Density functional approach
Saini, Hardev S.; Singh, Mukhtiyar; Thakur, Jyoti; Kashyap, Manish K.
2014-04-24
A supercell approach has been used to calculate the electronic and magnetic properties of Cr-doped Ge chalcogenide, Ge{sub 1â’x}Cr{sub x}Te (x = 0.25 and 0.125). The calculations have been performed using full potential Linear Augmented Plane Wave (FPLAPW) method within generalized gradient approximation (GGA) as exchange-correlation (XC) potential. The calculated results show that the doping of Cr induces the 100% spin polarization at Fermi level (EF) and showed the robust half metallic ferromagnetism in this compound. Thus, the compound at both dopant concentrations behave as dilute magnetic semiconductor (DMS) showing metallic property in majority and semiconducting for minority spin channels which is best suited for spintronic applications. The total magnetic moments of this compound are mainly due to Cr-d states present at E{sup F} with negligible contribution from electronic states of other atoms.
Universal Nuclear Energy Density Functional: Tools and Resources from the UNEDF SciDAC Collaboration
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
UNEDF supports the Low-Energy Nuclear Physics National HPC Initiative. There are approximately 3,000 known nuclei, most of them produced in the laboratory, with an additional 6,000 that could in principle still be created. An understanding of the properties of these elements is crucial for future energy and defense applications. The long-term vision of UNEF is to arrive at a comprehensive and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. It seeks to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties.
Bulgac, A
2013-03-27
This document is a summary of the physics research carried out by the University of Washington centered group. Attached are reports for the previous years as well as the full exit report of the entire UNEDF collaboration.
Building a Universal Nuclear Energy Density Functional (UNEDF). SciDAC-2 Project
Vary, James P.; Carlson, Joe; Furnstahl, Dick; Horoi, Mihai; Lusk, Rusty; Nazarewicz, Witek; Ng, Esmond; Thompson, Ian
2012-09-29
An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. Until recently such an undertaking was hard to imagine, and even at the present time such an ambitious endeavor would be far beyond what a single researcher or a traditional research group could carry out. The UNEDF SciDAC project has developed several key computational codes and algorithms for reaching the goal of solving the nuclear quantum many-body problem throughout the chart of nuclei. Without such developments, scientific progress would not be possible. In addition the UNEDF SciDAC successfully applied these developments to solve many forefront research problems.
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SAXS and MD-derived mean RTIL density as a function of pore filling fraction. (b) MD-obtained RTIL density profiles inside micro/mesopores. FIRST Center Research Perspective: Structural and Dynamic Properties of Room Temperature Ionic Liquids Confined within Hierarchical Porous Materials JosĂ© Leobardo BaĂ±uelos, Pasquale F. Fulvio, Gernot Rother, Sheng Dai, David J. Wesolowski Oak Ridge National Laboratory (ORNL) Guang Feng, Song Li, Peter Cummings Vanderbilt University Research Summary: The
Light-front representation of chiral dynamics in peripheral transverse densities
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Granados, Carlos G.; Weiss, Christian
2015-07-31
The nucleon's electromagnetic form factors are expressed in terms of the transverse densities of charge and magnetization at fixed light-front time. At peripheral transverse distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). We represent the leading-order chiral EFT results for the peripheral transverse densities as overlap integrals of chiral light-front wave functions, describing the transition of the initial nucleon to soft pion-nucleon intermediate states and back. The new representation (a) explains the parametric order of the peripheral transverse densities; (b) establishes an inequality between the spin-independentmoreÂ Â» and -dependent densities; (c) exposes the role of pion orbital angular momentum in chiral dynamics; (d) reveals a large left-right asymmetry of the current in a transversely polarized nucleon and suggests a simple interpretation. The light-front representation enables a first-quantized, quantum-mechanical view of chiral dynamics that is fully relativistic and exactly equivalent to the second-quantized, field-theoretical formulation. It relates the charge and magnetization densities measured in low-energy elastic scattering to the generalized parton distributions probed in peripheral high-energy scattering processes. The method can be applied to nucleon form factors of other operators, e.g. the energy-momentum tensor.Â«Â less
Vaden, Timothy D.; Imre, D.; Beranek, Josef; Zelenyuk, Alla
2011-01-04
Particle density is an important and useful property that is difficult to measure because it usually 5 requires separate instruments to measure two particle attributes. As density measurements are 6 often performed on size-classified particles, they are hampered by low particle numbers, and 7 hence poor temporal resolution. We present here a new method for measuring particle densities 8 using our single particle mass spectrometer, SPLAT. This method takes advantage of the fact 9 that the detection efficiency in our single particle mass spectrometer drops off very rapidly as the 10 particle size decreases below ~125 nm creating a distinct sharp feature on the small particle side 11 of the vacuum aerodynamic size distribution. Thus, the two quantities needed to determine 12 particle density, the particle diameter and vacuum aerodynamic diameter, are known. We first 13 test this method on particles of known composition and find that the densities it yields are 14 sufficiently accurate. We then apply the method to obtain the densities of particles that were 15 characterized during an airborne field campaign. In addition, we show that the distinctive 16 features of the vacuum aerodynamic size distribution can be used to characterize the instrument 17 detection efficiency as a function of particle size. In general, the method presented here reduces 18 complexity and yields information with high temporal resolution while the instrument is 19 collecting routine data on particle size and composition.
Metrology Challenges for High Energy Density Science Target Manufacture
Seugling, R M; Bono, M J; Davis, P
2009-02-19
Currently, High Energy Density Science (HEDS) experiments are used to support and qualify predictive physics models. These models assume ideal conditions such as energy (input) and device (target) geometry. The experiments rely on precision targets constructed from components with dimensions in the millimeter range, while having micrometer-scale, functional features, including planar steps, sine waves, and step-joint geometry on hemispherical targets. Future target designs will likely have features and forms that rival or surpass current manufacturing and characterization capability. The dimensional metrology of these features is important for a number of reasons, including qualification of sub-components prior to assembly, quantification of critical features on the as-built assemblies and as a feedback mechanism for fabrication process development. Variations in geometry from part to part can lead to functional limitations, such as unpredictable instabilities during an experiment and the inability to assemble a target from poorly matched sub-components. Adding to the complexity are the large number and variety of materials, components, and shapes that render any single metrology technique difficult to use with low uncertainty. Common materials include metal and glass foams, doped transparent and opaque plastics and a variety of deposited and wrought metals. A suite of metrology tools and techniques developed to address the many critical issues relevant to the manufacture of HEDS targets including interferometry, x-ray radiography and contact metrology are presented including two sided interferometry for absolute thickness metrology and low force probe technology for micrometer feature coordinate metrology.
Density driven structural transformations in amorphous semiconductor clathrates
Tulk, Christopher A; dos Santos, Antonio M.; Neuefeind, Joerg C; Molaison, Jamie J; Sales, Brian C; Honkimaeki, Veijo
2015-01-01
The pressure induced crystalline collapse at 14.7 GPa and polyamorphic structures of the semiconductor clathrate Sr8Ga16Ge30 are reported up to 35 GPa. In-situ total scattering measurements under pressure allow the direct microscopic inspection of the mechanisms associated with pressure induced amorphization in these systems, as well as the structure of the recovered phase. It is observed that, between 14.7 and 35 GPa the second peak in the structure factor function gradually disappears. Analysis of the radial distribution function extracted from those data indicate that this feature is associated with gradual cage collapse and breakdown of the tetrahedral structure with the consequent systematic lengthening of the nearest-neighbor framework bonds. This suggests an overall local coordination change to an even higher density amorphous form. Upon recovery from high pressure, the sample remains amorphous, and while there is some indication of the guest-host cage reforming, it doesn't seem that the tetrahedral coordination is recovered. As such, the compresion-decompression process in this systems gives rise to three distict amorphous forms.
The dependence of ZnO photoluminescence efficiency on excitation conditions and defect densities
Simmons, Jay G.; Liu, Jie; Foreman, John V.; Everitt, Henry O.
2013-11-11
The quantum efficiencies of both the band edge and deep-level defect emission from annealed ZnO powders were measured as a function of excitation fluence and wavelength from a tunable sub-picosecond source. A simple model of excitonic decay reproduces the observed excitation dependence of rate constants and associated trap densities for all radiative and nonradiative processes. The analysis explores how phosphor performance deteriorates as excitation fluence and energy increase, provides an all-optical approach for estimating the number density of defects responsible for deep-level emission, and yields new insights for designing efficient ZnO-based phosphors.
Kondo, Takahiro; Ohta, Masayuki; Ito, Tsuyohito; Okada, Shigefumi
2013-09-21
Effects of a rotating magnetic field (RMF) on the electron energy distribution function (EEDF) and on the electron density are investigated with the aim of controlling the radical composition of inductively coupled plasmas. By adjusting the RMF frequency and generation power, the desired electron density and electron energy shift are obtained. Consequently, the amount and fraction of high-energy electrons, which are mostly responsible for direct dissociation processes of raw molecules, will be controlled externally. This controllability, with no electrode exposed to plasma, will enable us to control radical components and their flux during plasma processing.
Deconvolution of Stark broadened spectra for multi-point density measurements in a flow Z-pinch
Vogman, G. V.; Shumlak, U.
2011-10-13
Stark broadened emission spectra, once separated from other broadening effects, provide a convenient non-perturbing means of making plasma density measurements. A deconvolution technique has been developed to measure plasma densities in the ZaP flow Z-pinch experiment. The ZaP experiment uses sheared flow to mitigate MHD instabilities. The pinches exhibit Stark broadened emission spectra, which are captured at 20 locations using a multi-chord spectroscopic system. Spectra that are time- and chord-integrated are well approximated by a Voigt function. The proposed method simultaneously resolves plasma electron density and ion temperature by deconvolving the spectral Voigt profile into constituent functions: a Gaussian function associated with instrument effects and Doppler broadening by temperature; and a Lorentzian function associated with Stark broadening by electron density. The method uses analytic Fourier transforms of the constituent functions to fit the Voigt profile in the Fourier domain. The method is discussed and compared to a basic least-squares fit. The Fourier transform fitting routine requires fewer fitting parameters and shows promise in being less susceptible to instrumental noise and to contamination from neighboring spectral lines. The method is evaluated and tested using simulated lines and is applied to experimental data for the 229.69 nm C III line from multiple chords to determine plasma density and temperature across the diameter of the pinch. As a result, these measurements are used to gain a better understanding of Z-pinch equilibria.
WHAT DETERMINES THE DENSITY STRUCTURE OF MOLECULAR CLOUDS? A CASE STUDY OF ORION B WITH HERSCHEL
Schneider, N.; Andre, Ph.; Koenyves, V.; Motte, F.; Arzoumanian, D.; Didelon, P.; Hennemann, M.; Hill, T.; Palmeirim, P.; Peretto, N.; Roy, A.; Ward-Thompson, D.; Benedettini, M.; Pezzuto, S.; Rygl, K. L. J.; Bressert, E.; Di Francesco, J.; Griffin, M.; and others
2013-04-01
A key parameter to the description of all star formation processes is the density structure of the gas. In this Letter, we make use of probability distribution functions (PDFs) of Herschel column density maps of Orion B, Aquila, and Polaris, obtained with the Herschel Gould Belt survey (HGBS). We aim to understand which physical processes influence the PDF shape, and with which signatures. The PDFs of Orion B (Aquila) show a lognormal distribution for low column densities until A{sub V} {approx} 3 (6), and a power-law tail for high column densities, consistent with a {rho}{proportional_to}r {sup -2} profile for the equivalent spherical density distribution. The PDF of Orion B is broadened by external compression due to the nearby OB stellar aggregates. The PDF of a quiescent subregion of the non-star-forming Polaris cloud is nearly lognormal, indicating that supersonic turbulence governs the density distribution. But we also observe a deviation from the lognormal shape at A{sub V} > 1 for a subregion in Polaris that includes a prominent filament. We conclude that (1) the point where the PDF deviates from the lognormal form does not trace a universal A{sub V} -threshold for star formation, (2) statistical density fluctuations, intermittency, and magnetic fields can cause excess from the lognormal PDF at an early cloud formation stage, (3) core formation and/or global collapse of filaments and a non-isothermal gas distribution lead to a power-law tail, and (4) external compression broadens the column density PDF, consistent with numerical simulations.
High energy density redox flow device
Chiang, Yet-Ming; Carter, W. Craig; Ho, Bryan Y; Duduta, Mihai; Limthongkul, Pimpa
2014-05-13
Redox flow devices are described in which at least one of the positive electrode or negative electrode-active materials is a semi-solid or is a condensed ion-storing electroactive material, and in which at least one of the electrode-active materials is transported to and from an assembly at which the electrochemical reaction occurs, producing electrical energy. The electronic conductivity of the semi-solid is increased by the addition of conductive particles to suspensions and/or via the surface modification of the solid in semi-solids (e.g., by coating the solid with a more electron conductive coating material to increase the power of the device). High energy density and high power redox flow devices are disclosed. The redox flow devices described herein can also include one or more inventive design features. In addition, inventive chemistries for use in redox flow devices are also described.
Controlling the Actuation Rate of Low Density Shape Memory Polymer...
Office of Scientific and Technical Information (OSTI)
of Low Density Shape Memory Polymer Foams in Water Citation Details In-Document Search Title: Controlling the Actuation Rate of Low Density Shape Memory Polymer Foams in Water ...
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Initial energy density and gluon distribution from the glasma...
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Initial energy density and gluon distribution from the glasma in heavy-ion collisions Citation Details In-Document Search Title: Initial energy density and gluon distribution from the ...
High current density cathode for electrorefining in molten electrolyte
Li, Shelly X.
2010-06-29
A high current density cathode for electrorefining in a molten electrolyte for the continuous production and collection of loose dendritic or powdery deposits. The high current density cathode eliminates the requirement for mechanical scraping and electrochemical stripping of the deposits from the cathode in an anode/cathode module. The high current density cathode comprises a perforated electrical insulated material coating such that the current density is up to 3 A/cm.sup.2.
Chiral dynamics and peripheral transverse densities (Journal Article) |
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SciTech Connect Journal Article: Chiral dynamics and peripheral transverse densities Citation Details In-Document Search Title: Chiral dynamics and peripheral transverse densities In the partonic (or light-front) description of relativistic systems the electromagnetic form factors are expressed in terms of frame-independent charge and magnetization densities in transverse space. This formulation allows one to identify the chiral components of nucleon structure as the peripheral densities at
Transverse charge and magnetization densities in the nucleon's chiral
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periphery (Conference) | SciTech Connect Transverse charge and magnetization densities in the nucleon's chiral periphery Citation Details In-Document Search Title: Transverse charge and magnetization densities in the nucleon's chiral periphery In the light-front description of nucleon structure the electromagnetic form factors are expressed in terms of frame-independent transverse densities of charge and magnetization. Recent work has studied the transverse densities at peripheral distances
Electron density modification in ionospheric E layer by inserting fine dust particles
Misra, Shikha; Mishra, S. K.
2015-02-15
In this paper, we have developed the kinetics of E-region ionospheric plasma comprising of fine dust grains and shown that the electron density in E-layer can purposely be reduced/enhanced up to desired level by inserting fine dust particles of appropriate physical/material properties; this may certainly be promising for preferred rf-signal processing through these layers. The analytical formulation is based on average charge theory and includes the number and energy balance of the plasma constituents along with charge balance over dust particles. The effect of varying number density, work function, and photo-efficiency of dust particles on ionospheric plasma density at different altitude in E-layer has been critically examined and presented graphically.
Leonard, T.; Lander, B.; Seifert, U.; Speck, T.
2013-11-28
We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for the work still hold albeit for a different, apparent, change of free energy.
Quantum coherent switch utilizing commensurate nanoelectrode and charge density periodicities
Harrison; Neil , Singleton; John , Migliori; Albert
2008-08-05
A quantum coherent switch having a substrate formed from a density wave (DW) material capable of having a periodic electron density modulation or spin density modulation, a dielectric layer formed onto a surface of the substrate that is orthogonal to an intrinsic wave vector of the DW material; and structure for applying an external spatially periodic electrostatic potential over the dielectric layer.
Silva, Piotr de E-mail: clemence.corminboeuf@epfl.ch; Corminboeuf, Clémence E-mail: clemence.corminboeuf@epfl.ch
2015-02-21
The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids.
Current Density Scaling in Electrochemical Flow Capacitors
Hoyt, NC; Wainright, JS; Savinell, RF
2015-02-18
Electrochemical flow capacitors (EFCs) are a recently developed energy storage technology. One of the principal performance metrics of an EFC is the steady-state electrical current density that it can accept or deliver. Numerical models exist to predict this performance for specific cases, but here we present a study of how the current varies with respect to the applied cell voltage, flow rate, cell dimensions, and slurry properties using scaling laws. The scaling relationships are confirmed by numerical simulations and then subsequently by comparison to results from symmetric cell EFC experiments. This modeling approach permits the delimitation of three distinct operational regimes dependent on the values of two nondimensional combinations of the pertinent variables (specifically, a capacitive Graetz number and a conductivity ratio). Lastly, the models and nondimensional numbers are used to provide design guidance in terms of criteria for proper EFC operation. (C) The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved.
Deconvolution of Stark broadened spectra for multi-point density measurements in a flow Z-pinch
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Vogman, G. V.; Shumlak, U.
2011-10-13
Stark broadened emission spectra, once separated from other broadening effects, provide a convenient non-perturbing means of making plasma density measurements. A deconvolution technique has been developed to measure plasma densities in the ZaP flow Z-pinch experiment. The ZaP experiment uses sheared flow to mitigate MHD instabilities. The pinches exhibit Stark broadened emission spectra, which are captured at 20 locations using a multi-chord spectroscopic system. Spectra that are time- and chord-integrated are well approximated by a Voigt function. The proposed method simultaneously resolves plasma electron density and ion temperature by deconvolving the spectral Voigt profile into constituent functions: a Gaussian functionmoreÂ Â» associated with instrument effects and Doppler broadening by temperature; and a Lorentzian function associated with Stark broadening by electron density. The method uses analytic Fourier transforms of the constituent functions to fit the Voigt profile in the Fourier domain. The method is discussed and compared to a basic least-squares fit. The Fourier transform fitting routine requires fewer fitting parameters and shows promise in being less susceptible to instrumental noise and to contamination from neighboring spectral lines. The method is evaluated and tested using simulated lines and is applied to experimental data for the 229.69 nm C III line from multiple chords to determine plasma density and temperature across the diameter of the pinch. As a result, these measurements are used to gain a better understanding of Z-pinch equilibria.Â«Â less
State densities and spectrum fluctuations: Information propagation in complex nuclei
French, J.B.; Kota, V.K.B.
1988-01-01
At excitation energies in nuclei where the state density is unambiguously defined there is a sharp separation between the smoothed spectrum (which defines the density) and fluctuations about it which have recently been studied with a view to understanding some aspects of quantum chaos. We briefly review these two complementary subjects, paying special attention to: the role of the effective interaction in determining the density; the calculation of interacting-particle state and level densities, and of expectation values of interesting operators; the information about the effective nucleon-nucleon interaction which is carried both by the density and the fluctuations. 28 refs., 1 fig.
Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites
Li, Dan; Liang, Chunjun E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun E-mail: zhqhe@bjtu.edu.cn; Zhang, Chunxiu
2015-02-21
Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the ?100? orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.
Gudur, M; Hara, W; Wang, L; Xing, L; Li, R
2014-06-15
Purpose: MRI significantly improves the accuracy and reliability of target delineation for patient simulation and treatment planning in radiation therapy, due to its superior soft tissue contrast as compared to CT. An MRI based simulation will reduce cost and simplify clinical workflow with zero ionizing radiation. However, MRI lacks the key electron density information. The purpose of this work is to develop a reliable method to derive electron density from MRI. Methods: We adopt a probabilistic Bayesian approach for electron density mapping based on T1-weighted head MRI. For each voxel, we compute conditional probability of electron densities given its: (1) T1 intensity and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of test patient and atlas. Intensity and geometry information are combined into a unifying posterior probability density function whose mean gives the electron density. Mean absolute HU error between the estimated and true CT, as well as ROC's for bone detection (HU>200) were calculated for 8 patients. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). Results: The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 132, compared with 139 for deformable registration (p=10{sup ?3}), 371 for the intensity approach (p=10{sup ?5}) and 282 without density correction (p=2×10{sup ?4}). For 90% sensitivity in bone detection, the proposed method had a specificity of 85% and that for deformable registration, intensity and without density correction are 80%, 24% and 10% respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection from MRI of the head with highly heterogeneous regions. This paves the way for accurate dose calculation and generating reference images for patient setup in MRI-based treatment planning.
Vignolo, Patrizia; Minguzzi, Anna
2003-05-01
We develop a Green's function method to evaluate the exact equilibrium particle-density profiles of noninteracting Fermi gases in external harmonic confinement in any spatial dimension and for arbitrary trap anisotropy. While in a spherically symmetric configuration the shell effects are negligible in the case of a large number of particles, we find that for very anisotropic traps the quantum effects due to single-level occupancy and the deviations from the Thomas-Fermi approximation are also visible for mesoscopic clouds.
Extracting the Eliashberg Function
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Extracting the Eliashberg Function Extracting the Eliashberg Function Print Wednesday, 23 February 2005 00:00 A multitude of important chemical, physical, and biological phenomena...
Gorham, Caroline S.; Gaskins, John T.; Hopkins, Patrick E.; Parsons, Gregory N.; Losego, Mark D.
2014-06-23
We report on the thermal conductivity of atomic layer deposition-grown amorphous alumina thin films as a function of atomic density. Using time domain thermoreflectance, we measure the thermal conductivity of the thin alumina films at room temperature. The thermal conductivities vary ?35% for a nearly 15% change in atomic density and are substrate independent. No density dependence of the longitudinal sound speeds is observed with picosecond acoustics. The density dependence of the thermal conductivity agrees well with a minimum limit to thermal conductivity model that is modified with a differential effective-medium approximation.
Investigation of density limit processes in DIII-D
Maingi, R.; Mahdavi, M.A.; Petrie, T.W.
1999-02-01
A series of experiments has been conducted in DIII-D to investigate density-limiting processes. The authors have studied divertor detachment and MARFEs on closed field lines and find semi-quantitative agreement with theoretical calculations of onset conditions. They have shown that the critical density for MARFE onset at low edge temperature scales as I{sub p}/a{sup 2}, i.e. similar to Greenwald scaling. They have also shown that the scaling of the critical separatrix density with heating power at partial detachment onset agrees with Borass` model. Both of these processes yield high edge density limits for reactors such as ITER. By using divertor pumping and pellet fueling they have avoided these and other processes and accessed densities > 1.5{times} Greenwald limit scaling with H-mode confinement, demonstrating that the Greenwald limit is not a fundamental limit on the core density.
Textured-surface quartz resonator fluid density and viscosity monitor
Martin, Stephen J. (Albuquerque, NM); Wiczer, James J. (Albuquerque, NM); Cernosek, Richard W. (Albuquerque, NM); Frye, Gregory C. (Cedar Crest, NM); Gebert, Charles T. (Albuquerque, NM); Casaus, Leonard (Bernalillo, NM); Mitchell, Mary A. (Tijeras, NM)
1998-08-25
A pair of thickness-shear mode resonators, one smooth and one with a textured surface, allows fluid density and viscosity to be independently resolved. A textured surface, either randomly rough or regularly patterned, leads to trapping of liquid at the device surface. The synchronous motion of this trapped liquid with the oscillating device surface allows the device to weigh the liquid; this leads to an additional response that depends on liquid density. This additional response enables a pair of devices, one smooth and one textured, to independently resolve liquid density and viscosity; the difference in responses determines the density while the smooth device determines the density-viscosity product, and thus, the pair determines both density and viscosity.
Giesbertz, K. J. H.; Gritsenko, O. V.; Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784 ; Baerends, E. J.; Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784; Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (? ? 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.
Using Radio Waves to Control Fusion Plasma Density
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Using Radio Waves to Control Fusion Plasma Density Using Radio Waves to Control Fusion Plasma Density Simulations Run at NERSC Support Fusion Experiments at MIT, General Atomics October 29, 2014 Radiowavesplasma Supercomputer simulation shows turbulent density fluctuations in the core of the Alcator C-Mod tokamak during strong electron heating. Image: Darin Ernst, MIT Recent fusion experiments on the DIII-D tokamak at General Atomics and the Alcator C-Mod tokamak at Massachusetts Institute of
Inhomogeneity smoothing using density valley formed by ion beam deposition
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in ICF fuel pellet (Journal Article) | SciTech Connect Inhomogeneity smoothing using density valley formed by ion beam deposition in ICF fuel pellet Citation Details In-Document Search Title: Inhomogeneity smoothing using density valley formed by ion beam deposition in ICF fuel pellet We study the beam non-uniformity smoothing effect of the radiation transport in the density valley formed by an ion-beam deposition in an ion-beam inertial confinement fusion pellets by numerical simulation.
Method for solvent extraction with near-equal density solutions
Birdwell, Joseph F. (Knoxville, TN); Randolph, John D. (Maryville, TN); Singh, S. Paul (Oak Ridge, TN)
2001-01-01
Disclosed is a modified centrifugal contactor for separating solutions of near equal density. The modified contactor has a pressure differential establishing means that allows the application of a pressure differential across fluid in the rotor of the contactor. The pressure differential is such that it causes the boundary between solutions of near-equal density to shift, thereby facilitating separation of the phases. Also disclosed is a method of separating solutions of near-equal density.
Engineering Density of States of Earth Abundant Semiconductors for Enhanced
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Thermoelectric Power Factor | Department of Energy Density of States of Earth Abundant Semiconductors for Enhanced Thermoelectric Power Factor Engineering Density of States of Earth Abundant Semiconductors for Enhanced Thermoelectric Power Factor In highly mismatched semiconductor alloys, localized states of the impurities hybridize with energy bands of the host and lead to a density of states that can be optimally tuned to enhance the thermoelectric thermopower PDF icon wu.pdf More
Development of High Power Density Driveline for Vehicles | Department of
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Energy 2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon vss058_ajayi_2012_o.pdf More Documents & Publications Vehicle Technologies Office Merit Review 2014: Development of High Power Density Driveline for Vehicles Vehicle Technologies Office Merit Review 2015: Development of High Power Density Driveline for Vehicles Development of High Power Density
Method for measuring the density of lightweight materials
Snow, Samuel G. (Oak Ridge, TN); Giacomelli, Edward J. (Knoxville, TN)
1980-01-01
This invention relates to a nondestructive method for measuring the density of articles composed of elements having a low atomic number such as plastic and carbon composites. The measurement is accomplished by striking the article with a collimated beam of X radiation, simultaneously monitoring the radiation scattered and the radiation transmitted by the article, then relating the ratio of the radiation scattered to the radiation transmitted with the density of the article. The above method is insensitive to all variables except density.
The Effects of Highly Structured Low Density Carbon Nanotube...
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Behaviour of Polysiloxanes Citation Details In-Document Search Title: The Effects of Highly Structured Low Density Carbon Nanotube Networks on the Thermal Degradation Behaviour ...
CORRELATION BETWEEN GROUP LOCAL DENSITY AND GROUP LUMINOSITY
Deng Xinfa; Yu Guisheng
2012-11-10
In this study, we investigate the correlation between group local number density and total luminosity of groups. In four volume-limited group catalogs, we can conclude that groups with high luminosity exist preferentially in high-density regions, while groups with low luminosity are located preferentially in low-density regions, and that in a volume-limited group sample with absolute magnitude limit M{sub r} = -18, the correlation between group local number density and total luminosity of groups is the weakest. These results basically are consistent with the environmental dependence of galaxy luminosity.
3-D capacitance density imaging of fluidized bed
Fasching, George E. (653 Vista Pl., Morgantown, WV 26505)
1990-01-01
A three-dimensional capacitance density imaging of a gasified bed or the like in a containment vessel is achieved using a plurality of electrodes provided circumferentially about the bed in levels and along the bed in channels. The electrodes are individually and selectively excited electrically at each level to produce a plurality of current flux field patterns generated in the bed at each level. The current flux field patterns are suitably sensed and a density pattern of the bed at each level determined. By combining the determined density patterns at each level, a three-dimensional density image of the bed is achieved.
Ultra Low Density and Highly Crosslinked Biocompatible Shape...
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Biocompatible Shape Memory Polyurethane Foams Citation Details In-Document Search Title: Ultra Low Density and Highly Crosslinked Biocompatible Shape Memory Polyurethane Foams ...
Density Log At Valles Caldera - Redondo Geothermal Area (Rowley...
Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Density Log At Valles Caldera - Redondo Geothermal Area (Rowley, Et Al., 1987) Exploration...
Particle Gas Target for High Density Laser Produced Plasmas Charles...
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Particle Gas Target for High Density Laser Produced Plasmas Charles H. Skinner, Nathaniel Fisch, and Ernest Valeo This invention is a novel "particle gas" cell for achieving plasma...
Joint Statement on Multinational Cooperation on High-Density...
National Nuclear Security Administration (NNSA)
on Multinational Cooperation on High-Density Low-Enriched Uranium Fuel Development | National Nuclear Security Administration Facebook Twitter Youtube Flickr RSS People Mission...
PLZT Nano-Precursors for High Energy Density Applications - Energy...
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Materials Find More Like This Return to Search PLZT Nano-Precursors for High Energy Density Applications Sandia National Laboratories Contact SNL About This Technology...
Rock Density At Alum Area (DOE GTP) | Open Energy Information
to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Rock Density At Alum Area (DOE GTP) Exploration Activity Details Location Alum Geothermal Area...
Density Log At Valles Caldera - Redondo Geothermal Area (Wilt...
Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Density Log At Valles Caldera - Redondo Geothermal Area (Wilt & Haar, 1986) Exploration...
HIGH-DENSITY CIRCUMSTELLAR INTERACTION IN THE LUMINOUS TYPE IIn...
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At maximum, the bolometric luminosity was 3 10sup 43 erg ssup -1 and even at 850 ... COSMIC DUST; DENSITY; ELECTRONS; LUMINOSITY; MASS TRANSFER; PHOTOMETRY; SCATTERING; ...
Centrality evolution of the charged-particle pseudorapidity density...
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Centrality evolution of the charged-particle pseudorapidity density over a broad ... Citation Details In-Document Search Title: Centrality evolution of the charged-particle ...
Effect of Lithium PFC Coatings on NSTX Density Control (Journal...
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investigated as a tool for density profile control and reducing the recycling of hydrogen isotopes. Repeated lithium pellet injection into Center Stack Limited and Lower...
Controlling the Actuation Rate of Low Density Shape Memory Polymer...
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Memory Polymer Foams in Water Citation Details In-Document Search Title: Controlling the Actuation Rate of Low Density Shape Memory Polymer Foams in Water Authors: Singhal, P ; ...
Electron density magnification of the collective spin-orbit field...
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This content will become publicly available on September 27, 2016 Title: Electron density ... become publicly available on September 27, 2016 Publisher's Version of Record 10.1103...
Amplifying Magnetic Fields in High Energy Density Plasmas | U...
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Amplifying Magnetic Fields in High Energy Density Plasmas Fusion Energy Sciences (FES) FES Home About Research Facilities Science Highlights Benefits of FES Funding Opportunities ...
Transportation Organization and Functions
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Office of Packaging and Transportation list of organizations and functions, with a list of acronyms.
Modified polynomial function model for reversed-field pinches
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Modified polynomial function model for reversed-field pinches W. Shen and J. C. Sprott Department of Physics, University of Wisconsin, Madison, Wisconsin 53 706 (Received 26 November 1990; accepted 29 January 199 1) A generalized analytic representation for the magnetic field and current density profiles in a reversed-field pinch (RFP) is proposed. These profiles have zero current density at the wall and finite plasma pressure. The profiles are characterized by two free parameters here taken to
Palacio Mizrahi, J. H.
2014-06-15
A rigorous derivation of expressions, starting from the governing equations, for the ionization frequency, edge-to-axis ratio of plasma density, plasma density at the axis, and radially averaged plasma density in a cylindrical gas discharge has been obtained. The derived expressions are simple and involve the relevant parameters of the discharge: Cylinder radius, axial current, and neutral gas pressure. The found expressions account for ion inertia, ion temperature, and changes in plasma ion collisionality.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Stephen W. Feldberg; Lewis, Ernie R.
2016-02-17
In this study, the principle of unchanging total concentration as described by Oldham and Feldberg [J. Phys. Chem. B, 103, 1699 (1999)] is invoked to analyze systems comprising a redox pair (Xz11 and Xz22) plus one or more non-electroactive species (Xz33,Xz44...Xzjmaxjmax) where Xzjj is the jth species with charge zj and concentration; cj. The principle states that if the diffusion coefficients for all species are identical and mass transport is governed by the Nernst-Planck expression, the total concentration does not change during any electrochemical perturbation, i.e.: ÎŁjmaxj=1[Xzjj]=ÎŁjmaxj=1 cj = SP With this principle we deduce the electrochemically induced difference betweenmoreÂ Â» the surface and bulk concentrations for each species. Those concentration differences are translated into density differences which are a function of the density of the solvent and of the concentration differences, molecular masses and the standard partial molar volumes of all species. Those density differences in turn can induce convection that will ultimately modify the observed current. However, we did not attempt to quantify details of the natural convection and current modification produced by those density differences.Â«Â less
Spatiotemporal temperature and density characterization of high-power
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atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces (Journal Article) | SciTech Connect Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces Citation Details In-Document Search Title: Spatiotemporal temperature and density characterization of high-power atmospheric
Spatial density fluctuations and selection effects in galaxy redshift surveys
Labini, Francesco Sylos; Tekhanovich, Daniil; Baryshev, Yurij V. E-mail: d.tekhanovich@spbu.ru
2014-07-01
One of the main problems of observational cosmology is to determine the range in which a reliable measurement of galaxy correlations is possible. This corresponds to determining the shape of the correlation function, its possible evolution with redshift and the size and amplitude of large scale structures. Different selection effects, inevitably entering in any observation, introduce important constraints in the measurement of correlations. In the context of galaxy redshift surveys selection effects can be caused by observational techniques and strategies and by implicit assumptions used in the data analysis. Generally all these effects are taken into account by using pair-counting algorithms to measure two-point correlations. We review these methods stressing that they are based on the a-priori assumption that galaxy distribution is spatially homogeneous inside a given sample. We show that, when this assumption is not satisfied by the data, results of the correlation analysis are affected by finite size effects. In order to quantify these effects, we introduce a new method based on the computation of the gradient of galaxy counts along tiny cylinders. We show, by using artificial homogeneous and inhomogeneous point distributions, that this method identifies redshift dependent selection effects and disentangles them from the presence of large scale density fluctuations. We then apply this new method to several redshift catalogs and we find evidence that galaxy distribution, in those samples where selection effects are small enough, is characterized by power-law correlations with exponent ?=0.9 up to 20 Mpc/h followed by a change of slope that, in the range 20–100 Mpc/h, corresponds to a power-law exponent ?=0.25. Whether a crossover to spatial uniformity occurs at ? 100 Mpc/h or larger scales cannot be clarified by the present data.
Local representation of the electronic dielectric response function
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Lu, Deyu; Ge, Xiaochuan
2015-12-11
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as â€śbond polarizability,â€ť on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,moreÂ Â» which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.Â«Â less
Local representation of the electronic dielectric response function
Lu, Deyu; Ge, Xiaochuan
2015-12-11
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized, which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.
One-electron reduced density matrices of strongly correlated harmonium atoms
Cioslowski, Jerzy
2015-03-21
Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ?, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ?{sup 5/6} asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ?{sup 2/3} scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill’s asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.
Toward tuning the surface functionalization of small ceria nanoparticles
Huang, Xing; Wang, Binghui; Grulke, Eric A.; Beck, Matthew J.
2014-02-21
Understanding and controlling the performance of ceria nanoparticle (CNP) catalysts requires knowledge of the detailed structure and property of CNP surfaces and any attached functional groups. Here we report thermogravimetric analysis results showing that hydrothermally synthesized ?30 nm CNPs are decorated with 12.9 hydroxyl groups per nm{sup 2} of CNP surface. Quantum mechanical calculations of the density and distribution of bound surface groups imply a scaling relationship for surface group density that balances formal charges in the functionalized CNP system. Computational results for CNPs with only hydroxyl surface groups yield a predicted density of bound hydroxyl groups for ?30 nm CNPs that is ?33% higher than measured densities. Quantitative agreement between predicted and measured hydroxyl surface densities is achieved when calculations consider CNPs with both –OH and –O{sub x} surface groups. For this more general treatment of CNP surface functionalizations, quantum mechanical calculations predict a range of stable surface group configurations that depend on the chemical potentials of O and H, and demonstrate the potential to tune CNP surface functionalizations by varying temperature and/or partial pressures of O{sub 2} and H{sub 2}O.
Functionalized boron nitride nanotubes
Sainsbury, Toby; Ikuno, Takashi; Zettl, Alexander K
2014-04-22
A plasma treatment has been used to modify the surface of BNNTs. In one example, the surface of the BNNT has been modified using ammonia plasma to include amine functional groups. Amine functionalization allows BNNTs to be soluble in chloroform, which had not been possible previously. Further functionalization of amine-functionalized BNNTs with thiol-terminated organic molecules has also been demonstrated. Gold nanoparticles have been self-assembled at the surface of both amine- and thiol-functionalized boron nitride Nanotubes (BNNTs) in solution. This approach constitutes a basis for the preparation of highly functionalized BNNTs and for their utilization as nanoscale templates for assembly and integration with other nanoscale materials.
Tuning nucleation density of metal island with charge doping of graphene substrate
Ming, Wenmei; Liu, Feng
2014-08-18
We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in Fe-deposition on graphene substrate as an example. It was found that hole-doping can noticeably increase both Fe-adatom diffusion barrier and Fe inter-adatom repulsion energy occurring at intermediate separation, whereas electron-doping can decrease Fe-adatom diffusion barrier but only slightly modify inter-adatom repulsion energy. Further kinetic Monte Carlo simulation showed that the nucleation island number density can be increased up to six times larger under hole-doping and can be decreased down to ten times smaller under electron doping than that without doping. Our findings indicate a route to tailor the growth morphology of magnetic metal nanostructure for spintronics and plasmonic applications via surface charge doping.
Wolfe, T; Grant, J; Wolfe, A; Gillin, M; Krishnan, S
2014-06-15
Purpose: Assess tumor-growth delay and survival in a mouse model of prostate cancer treated with tumor-targeting gold nanoparticles (AuNPs) and proton therapy. Methods: We first examined the accumulation of targeting nanoparticles within prostate tumors by imaging AuNPs with ultrasound-guided photoacoustics at 24h after the intravenous administration of goserelin-conjugated AuNPs (gAuNP) in three mice. Nanoparticles were also imaged at the cellular level with TEM in PC3 cells incubated with gAuNP for 24h. Pegylated AuNPs (pAuNP) were also imaged in vivo and in vitro for comparison. PC3 cells were then implanted subcutaneously in nude mice; 51mice with 8–10mm tumors were included. AuNPs were injected intravenously at 0.2%w/w final gold concentration 24h before irradiation. A special jig was designed to facilitate tumor irradiation perpendicular to the proton beam. Proton energy was set to 180MeV, the radiation field was 18×18cm{sup 2}, and 9cm or 13.5cm thick solid-water compensators were used to position the tumors at either the beam entrance (BE) or the SOBP. Physical doses of 5Gy were delivered to all tumors on a patient beam line at MD Anderson's Proton Therapy Center. Results: The photoacoustic experiment reveled that our nanoparticles leak from the tumor-feeding vasculature and accumulate within the tumor volume over time. Additionally, TEM images showed gAuNP are internalized in cancer cells, accumulating within the cytoplasm, whereas pAuNP are not. Tumor-growth was delayed by 11 or 32days in mice receiving gAuNP irradiated at the BE or the SOBP, relative to proton radiation alone. Survival curves (ongoing experiment) reveal that gAuNPs improved survival by 36% or 74% for tumors irradiated at the BE or SOBP. Conclusion: These important, albeit preliminary, in vivo findings reveal nanoparticles to be potent sensitizers to proton therapy. Further, conjugation of AuNPs to tumor-specific antigens that promote enhanced cellular internalization improved both tumor-growth delay and survival of mice after proton therapy.
Portable Special Function Routines
Energy Science and Technology Software Center (OSTI)
1992-02-27
SPECFUN is a collection of transportable FORTRAN subroutines and accompanying test drivers to evaluate certain special functions.
Postmortem validation of breast density using dual-energy mammography
Molloi, Sabee Ducote, Justin L.; Ding, Huanjun; Feig, Stephen A.
2014-08-15
Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decomposition was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer.
On the breaking of a plasma wave in a thermal plasma. I. The structure of the density singularity
Bulanov, Sergei V.; Esirkepov, Timur Zh.; Kando, Masaki; Koga, James K.; Pirozhkov, Alexander S.; Nakamura, Tatsufumi; Bulanov, Stepan S.; Schroeder, Carl B.; Esarey, Eric; Califano, Francesco; Pegoraro, Francesco
2012-11-15
The structure of the singularity that is formed in a relativistically large amplitude plasma wave close to the wave breaking limit is found by using a simple waterbag electron distribution function. The electron density distribution in the breaking wave has a typical 'peakon' form. The maximum value of the electric field in a thermal breaking plasma is obtained and compared to the cold plasma limit. The results of computer simulations for different initial electron distribution functions are in agreement with the theoretical conclusions. The after-wavebreak regime is then examined, and a semi-analytical model of the density evolution is constructed. Finally the results of two dimensional particle in cell simulations for different initial electron distribution functions are compared, and the role of thermal effects in enhancing particle injection is noted.
Gutermuth, R. A.; Pipher, J. L.; Megeath, S. T.; Allen, T. S.; Myers, P. C.; Allen, L. E.
2011-10-01
We report the discovery and characterization of a power-law correlation between the local surface densities of Spitzer-identified, dusty young stellar objects (YSOs) and the column density of gas (as traced by near-IR extinction) in eight molecular clouds within 1 kpc and with 100 or more known YSOs. This correlation, which appears in data smoothed over size scales of {approx}1 pc, varies in quality from cloud to cloud; those clouds with tight correlations, MonR2 and Ophiuchus, are fit with power laws of slope 2.67 and 1.87, respectively. The spread in the correlation is attributed primarily to local gas disruption by stars that formed there or to the presence of very young subregions at the onset of star formation. We explore the ratio of the number of Class II to Class I sources, a proxy for the star formation age of a region, as a function of gas column density; this analysis reveals a declining Class II to Class I ratio with increasing column density. We show that the observed star-gas correlation is consistent with a star formation law where the star formation rate per area varies with the gas column density squared. We also propose a simple picture of thermal fragmentation of dense gas in an isothermal, self-gravitating layer as an explanation for the power law. Finally, we briefly compare the star-gas correlation and its implied star formation law with other recent proposed of star formation laws at similar and larger size scales from nearby star-forming regions.
Wu, Yongfeng; Xiao, Weike
2014-02-01
We introduced a new two-dimensional (2D) hexagon technique for probing the topological structure of the universe in which we mapped regions of the sky with high and low galaxy densities onto a 2D lattice of hexagonal unit cells. We defined filled cells as corresponding to high-density regions and empty cells as corresponding to low-density regions. The numbers of filled cells and empty cells were kept the same by controlling the size of the cells. By analyzing the six sides of each hexagon, we could obtain and compare the statistical topological properties of high-density and low-density regions of the universe in order to have a better understanding of the evolution of the universe. We applied this hexagonal method to Two Micron All Sky Survey data and discovered significant topological differences between the high-density and low-density regions. Both regions had significant (>5?) topological shifts from both the binomial distribution and the random distribution.
Chen, Xin
2014-04-21
Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems.
Stellar age spreads in clusters as imprints of cluster-parent clump densities
Parmentier, G.; Grebel, E. K.; Pfalzner, S.
2014-08-20
It has recently been suggested that high-density star clusters have stellar age distributions much narrower than that of the Orion Nebula Cluster, indicating a possible trend of narrower age distributions for denser clusters. We show this effect to likely arise from star formation being faster in gas with a higher density. We model the star formation history of molecular clumps in equilibrium by associating a star formation efficiency per free-fall time, ?{sub ff}, to their volume density profile. We focus on the case of isothermal spheres and we obtain the evolution with time of their star formation rate. Our model predicts a steady decline of the star formation rate, which we quantify with its half-life time, namely, the time needed for the star formation rate to drop to half its initial value. Given the uncertainties affecting the star formation efficiency per free-fall time, we consider two distinct values: ?{sub ff} = 0.1 and ?{sub ff} = 0.01. When ?{sub ff} = 0.1, the half-life time is of the order of the clump free-fall time, ?{sub ff}. As a result, the age distributions of stars formed in high-density clumps have smaller full-widths at half-maximum than those of stars formed in low-density clumps. When the star formation efficiency per free-fall time is 0.01, the half-life time is 10 times longer, i.e., 10 clump free-fall times. We explore what happens if the duration of star formation is shorter than 10?{sub ff}, that is, if the half-life time of the star formation rate cannot be defined. There, we build on the invariance of the shape of the young cluster mass function to show that an anti-correlation between the clump density and the duration of star formation is expected. We therefore conclude that, regardless of whether the duration of star formation is longer than the star formation rate half-life time, denser molecular clumps yield narrower star age distributions in clusters. Published densities and stellar age spreads of young clusters and star-forming regions actually suggest that the timescale for star formation is of order 1-4?{sub ff}. We also discuss how the age bin size and uncertainties in stellar ages affect our results. We conclude that there is no need to invoke the existence of multiple cluster formation mechanisms to explain the observed range of stellar age spreads in clusters.
The relationship between anatomic noise and volumetric breast density for digital mammography
Mainprize, James G.; Tyson, Albert H.; Yaffe, Martin J.
2012-08-15
Purpose: The appearance of parenchymal/stromal patterns in mammography have been characterized as having a Wiener power spectrum with an inverse power-law shape described by the exponential parameter, {beta}. The amount of fibroglandular tissue, which can be quantified in terms of volumetric breast density (VBD), influences the texture and appearance of the patterns formed in a mammogram. Here, a large study is performed to investigate the variations in {beta} in a clinical population and to indicate the relationship between {beta} and breast density. Methods: From a set of 2686 cranio-caudal normal screening mammograms, the parameter {beta} was extracted from log-log fits to the Wiener spectrum over the range 0.15-1 mm{sup -1}. The Wiener spectrum was calculated from regions of interest in the compression paddle contact region of the breast. An in-house computer program, Cumulus V, was used to extract the volumetric breast density and identify the compression paddle contact regions of the breast. The Wiener spectra were calculated with and without modulation transfer function (MTF) correction to determine the impact of VBD on the intrinsic anatomic noise. Results: The mean volumetric breast density was 25.5% ({+-}12.6%) over all images. The mean {beta} following a MTF correction which decreased the {beta} slightly ( Almost-Equal-To -0.08) was found to be 2.87. Varying the maximum of the spatial frequency range of the fits from 0.7 to 1.0, 1.25 or 1.5 mm{sup -1} showing small decreases in the result, although the effect of the quantum noise power component on reducing {beta} was clearly observed at 1.5 mm{sup -1}. Conclusions: The texture parameter, {beta}, was found to increase with VBD at low volumetric breast densities with an apparent leveling off at higher densities. The relationship between {beta} and VBD measured here can be used to create probabilistic models for computer simulations of detectability. As breast density is a known risk predictor for breast cancer, the correlation between {beta} and VBD suggests that {beta} may provide predictive information and this will be investigated in the future.
Plasma density diagnostic for capillary-discharge based plasma...
Office of Scientific and Technical Information (OSTI)
Plasma density diagnostic for capillary-discharge based plasma channels Authors: Daniels, J. 1 Search SciTech Connect for author "Daniels, J." Search SciTech Connect for...
Basic Research Needs for High Energy Density Laboratory Physics
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
... The effect of these variations on the ablation and acceleration of a planar target can be ... the phenomena are complicated by steep entropy and density gradients, non-ideal ...
Paper area density measurement from forward transmitted scattered light
Koo, Jackson C. (San Ramon, CA)
2001-01-01
A method whereby the average paper fiber area density (weight per unit area) can be directly calculated from the intensity of transmitted, scattered light at two different wavelengths, one being a non-absorpted wavelength. Also, the method makes it possible to derive the water percentage per fiber area density from a two-wavelength measurement. In the optical measuring technique optical transmitted intensity, for example, at 2.1 microns cellulose absorption line is measured and compared with another scattered, optical transmitted intensity reference in the nearby spectrum region, such as 1.68 microns, where there is no absorption. From the ratio of these two intensities, one can calculate the scattering absorption coefficient at 2.1 microns. This absorption coefficient at this wavelength is, then, experimentally correlated to the paper fiber area density. The water percentage per fiber area density can be derived from this two-wavelength measurement approach.
Engineering Density of States of Earth Abundant Semiconductors...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
In highly mismatched semiconductor alloys, localized states of the impurities hybridize with energy bands of the host and lead to a density of states that can be optimally tuned to ...
Low density lipoprotein fraction assay for cardiac disease risk
Krauss, R.M.; Blanche, P.J.; Orr, J.
1999-07-20
A variable rate density gradient electrophoric gel is described which separates LDL subfractions with the precision of ultracentrifugation techniques. Also, an innovative bottom inlet mixing chamber particularly useful for producing these gels is described. 8 figs.
A Comprehensive Study Of Fracture Patterns And Densities In The...
specific knowledge of these in the Geysers area. (2)By locating zones of high fracture density it will be possible to reduce the cost of geothermal power development with the...
Low density lipoprotein fraction assay for cardiac disease risk
Krauss, Ronald M. (Berkeley, CA); Blanche, Patricia J. (Berkeley, CA); Orr, Joseph (San Pablo, CA)
1999-01-01
A variable rate density gradient electrophoric gel is described which separate LDL subfractions with the precision of ultracentrifugation techniques. Also, an innovative bottom inlet mixing chamber particularly useful for producing these gels is described.
Optical Properties of the Charge-Density-Wave Polychalcogenide...
Office of Scientific and Technical Information (OSTI)
Optical Properties of the Charge-Density-Wave Polychalcogenide Compounds R2Te5 (RNd, Sm and Gd) Citation Details In-Document Search Title: Optical Properties of the...