National Library of Energy BETA

Sample records for theory dft monte

  1. Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

    E-Print Network [OSTI]

    Yeo, Sang Chul

    Ammonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers ...

  2. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    SciTech Connect (OSTI)

    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.

  3. 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, amore »finding in stark contrast to DAC data.« less

  4. Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy

    E-Print Network [OSTI]

    Grossman, Jeffrey C.

    We analyze the density-functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies ...

  5. Ions in solution: Density corrected density functional theory (DC-DFT)

    SciTech Connect (OSTI)

    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.

  6. Exploring theory space with Monte Carlo reweighting

    SciTech Connect (OSTI)

    Gainer, James S. [Univ. of Florida, Gainesville, FL (United States); Lykken, Joseph [Fermi National Accelerator Laboratory, Batavia, IL (United States); Matchev, Konstantin T. [Univ. of Florida, Gainesville, FL (United States); Mrenna, Stephen [Fermi National Accelerator Laboratory, Batavia, IL (United States); Park, Myeonghun [The Univ. of Tokyo, Kashiwa (Japan)

    2014-10-01

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theorists and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.

  7. Exploring theory space with Monte Carlo reweighting

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theoristsmore »and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less

  8. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    SciTech Connect (OSTI)

    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.

  9. How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation

    E-Print Network [OSTI]

    Sussman, Joel L.

    %) of the total binding energy, while the NH4 + -aromatic hydrogen bond interaction has the largest electrostaticHow Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP heterocyclic-NH3 hydrogen bond complexes, and heterocyclic-NH4 + hydrogen bond complexes. For NH4 + - complexes

  10. Monte Carlo tests of Orbital-Free Density Functional Theory

    E-Print Network [OSTI]

    D. I. Palade

    2014-12-12

    The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte Carlo simulations of the Kohn-Sham potentials. We find that the semiclassical form represents the statistical expectation value of the quantum nature. Based on the numerical results, we propose an empirical correction to the existing functional and an associated method to improve the Orbital-Free results.

  11. Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

    E-Print Network [OSTI]

    Kevin Leung; Susan B. Rempe; Peter A. Schultz; Eduardo M. Sproviero; Victor S. Batista; Michael E. Chandross; Craig J. Medforth

    2006-10-26

    We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional correctly predict the palladium porphine (PdP) low-spin ground state. PdP is found to adsorb preferentially on gold in a flat geometry, not in an edgewise geometry, in qualitative agreement with experiments on substituted porphyrins. It exhibits no covalent bonding to Au(111), and the binding energy is a small fraction of an eV. The DFT+U technique, parameterized to B3LYP predicted spin state ordering of the Mn d-electrons, is found to be crucial for reproducing the correct magnetic moment and geometry of the isolated manganese porphine (MnP) molecule. Adsorption of Mn(II)P on Au(111) substantially alters the Mn ion spin state. Its interaction with the gold substrate is stronger and more site-specific than PdP. The binding can be partially reversed by applying an electric potential, which leads to significant changes in the electronic and magnetic properties of adsorbed MnP, and ~ 0.1 Angstrom, changes in the Mn-nitrogen distances within the porphine macrocycle. We conjecture that this DFT+U approach may be a useful general method for modeling first row transition metal ion complexes in a condensed-matter setting.

  12. Rescaling of microwave breakdown theory for monatomic gases by particle-in-cell/Monte Carlo simulations

    SciTech Connect (OSTI)

    Wang, Huihui; Meng, Lin; Liu, Dagang; Liu, Laqun [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China)] [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China)

    2013-12-15

    A particle-in-cell/Monte Carlo code is developed to rescale the microwave breakdown theory which is put forward by Vyskrebentsev and Raizer. The results of simulations show that there is a distinct error in this theory when the high energy tail of electron energy distribution function increases. A rescaling factor is proposed to modify this theory, and the change rule of the rescaling factor is presented.

  13. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect (OSTI)

    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.

  14. Density-functional approaches to non-bonding interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

    SciTech Connect (OSTI)

    Burns, Lori A [ORNL; Sherrill, David [Georgia Institute of Technology; Vazquez-Mayagoitia, Alvaro [ORNL; Sumpter, Bobby G [ORNL

    2011-01-01

    A systematic study of techniques for treating non-covalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength com- piled for molecular complexes of diverse size and nature. In particular, the effi- cacy of functionals deliberately crafted to encompass long-range forces, a posteri- ori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogen-bonded (HBC6) dissociation curves and a pairwise decomposition of a protein-ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X, M06-2X, B97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double- or robust triple- basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunc- tion with aug-cc-pVDZ, for a mean absolute deviation of 0.41 0.49 kcal/mol, and B3LYP-D3, B97-D3, B97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, af- fording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 0.38 kcal/mol.

  15. Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory

    E-Print Network [OSTI]

    Ydri, Badis

    2015-01-01

    This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of t...

  16. Monte Carlo simulation of O(2) phi^4 field theory in three dimensions

    E-Print Network [OSTI]

    Peter Arnold; Guy D. Moore

    2003-07-24

    Using standard numerical Monte Carlo lattice methods, we study non-universal properties of the phase transition of three-dimensional phi^4 theory of a 2-component real field phi = (phi_1,phi_2) with O(2) symmetry. Specifically, we extract the renormalized values of /u and r/u^2 at the phase transition, where the continuum action of the theory is \\int d^3x [ (1/2) |\\grad\\phi|^2 + \\half r \\phi^2 + {u\\over4!} \\phi^4 ]. These values have applications to calculating the phase transition temperature of dilute or weakly-interacting Bose gases (both relativistic and non-relativistic). In passing, we also provide perturbative calculations of various O(a) lattice-spacing errors in three-dimensional O(N) scalar field theory, where (a) is the lattice spacing.

  17. Stimuli-responsive brushes with active minority components: Monte Carlo study and analytical theory

    E-Print Network [OSTI]

    Shuanhu Qi; Leonid I. Klushin; Alexander M. Skvortsov; Alexey A. Polotsky; Friederike Schmid

    2015-05-07

    Using a combination of analytical theory, Monte Carlo simulations, and three dimensional self-consistent field calculations, we study the equilibrium properties and the switching behavior of adsorption-active polymer chains included in a homopolymer brush. The switching transition is driven by a conformational change of a small fraction of minority chains, which are attracted by the substrate. Depending on the strength of the attractive interaction, the minority chains assume one of two states: An exposed state characterized by a stem-crown-like conformation, and an adsorbed state characterized by a flat two-dimensional structure. Comparing the Monte Carlo simulations, which use an Edwards-type Hamiltonian with density dependent interactions, with the predictions from self-consistent-field theory based on the same Hamiltonian, we find that thermal density fluctuations affect the system in two different ways. First, they renormalize the excluded volume interaction parameter $v_\\mathrm{\\tiny bare}$ inside the brush. The properties of the brushes can be reproduced by self-consistent field theory if one replaces $v_\\mathrm{\\tiny bare}$ by an effective parameter $v_{\\mathrm{\\tiny eff}}$, where the ratio of second virial coefficients $B_{\\mathrm{\\tiny eff}}/B_\\mathrm{\\tiny bare}$ depends on the range of monomer interactions, but not on the grafting density, the chain length, and $v_\\mathrm{\\tiny bare}$. Second, density fluctuations affect the conformations of chains at the brush surface and have a favorable effect on the characteristics of the switching transition: In the interesting regime where the transition is sharp, they reduce the free energy barrier between the two states significantly. The scaling behavior of various quantities is also analyzed and compared with analytical predictions.

  18. Introduction to Computational Physics and Monte Carlo Simulations of Matrix Field Theory

    E-Print Network [OSTI]

    Badis Ydri

    2015-06-05

    This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who are working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completness. An appendix containing an executive arabic summary of the first part is added at the end of the book.

  19. Fusion using time-dependent density-constrained DFT

    E-Print Network [OSTI]

    R. Keser; A. S. Umar; V. E. Oberacker; J. A. Maruhn; P. -G. Reinhard

    2014-02-06

    We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT time-evolution of the nuclear system as constraint on the density for DFT calculations.

  20. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana7,MimickingTheMiniDFT MiniDFT

  1. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana7,MimickingTheMiniDFT MiniDFTMiniDFT

  2. Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2013 (SNA + MC 2013) La Cit des Sciences et de l'Industrie, Paris, France, October 27-31, 2013

    E-Print Network [OSTI]

    Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2013 (SNA-Cr alloys are investigated using Density Functional Theory (DFT) formalism, in the form of constrained non temperature, represent the key unknown entities critical to the development of viable fusion reactor design

  3. A Look at general cavity theory through a code incorporating Monte Carlo techniques 

    E-Print Network [OSTI]

    Weyland, Mark Duffy

    1989-01-01

    material, the wall, being exponentially attenuated into the dosimeter, or the cavity. This assumption was investigated in this research using the Monte Carlo techniques in a modern computer code EGS4, Appropriate geometries were defined in the code and a... and relate the measured dose to that within the material, Monte Carlo techniques have been used to simulate the irradiation of various materials. The computer code EGS4 uses Monte Carlo techniques to simulate the randomness of radiation interactions...

  4. Structure of cylindrical electric double layers: Comparison of density functional and modified Poisson-Boltzmann theories with Monte Carlo simulations

    E-Print Network [OSTI]

    V. Dorvilien; C. N. Patra; L. B. Bhuiyan; C. W. Outhwaite

    2013-12-17

    The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable, and uniformly charged. The polyion is immersed in a sea of equi-sized rigid ions embedded in a dielectric continuum. An in-depth comparison of the theoretically predicted zeta potentials, the mean electrostatic potentials, and the electrode-ion singlet density distributions is made with the corresponding Monte Carlo simulation data. The theories are seen to be consistent in their predictions that include variations in ionic diameters, electrolyte concentrations, and electrode surface charge densities, and are also capable of well reproducing some new and existing Monte Carlo results.

  5. Propagation of uncertainties in the nuclear DFT models

    E-Print Network [OSTI]

    Markus Kortelainen

    2014-09-04

    Parameters of the nuclear density functional theory (DFT) models are usually adjusted to experimental data. As a result they carry certain theoretical error, which, as a consequence, carries out to the predicted quantities. In this work we address the propagation of theoretical error, within the nuclear DFT models, from the model parameters to the predicted observables. In particularly, the focus is set on the Skyrme energy density functional models.

  6. The tau leptons theory and experimental data: Monte Carlo, fits, software and systematic errors

    E-Print Network [OSTI]

    Zbigniew Was

    2014-12-09

    Status of tau lepton decay Monte Carlo generator TAUOLA is reviewed. Recent efforts on development of new hadronic currents are presented. Multitude new channels for anomalous tau decay modes and parametrization based on defaults used by BaBar collaboration are introduced. Also parametrization based on theoretical considerations are presented as an alternative. Lesson from comparison and fits to the BaBar and Belle data is recalled. It was found that as in the past, in particular at a time of comparisons with CLEO and ALEPH data, proper fitting, to as detailed as possible representation of the experimental data, is essential for appropriate developments of models of tau decays. In the later part of the presentation, use of the TAUOLA program for phenomenology of W,Z,H decays at LHC is adressed. Some new results, relevant for QED bremsstrahlung in such decays are presented as well.

  7. Density Functional Theory (DFT) Rob Parrish

    E-Print Network [OSTI]

    Sherrill, David

    · References 2 #12;Wavefunction Approach 3 Hydrogen 421 Wavefunction at Density Isosurface. Really hard to find Easy to do this Why? Because of Hermitian Operators: Kinetic Energy Density: #12;Density Functional Approach 4 Hydrogen 421 Density (Why is it grayscale?) A bit less obvious Probably easier to find

  8. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

    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). Inmore »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.« less

  9. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

    SciTech Connect (OSTI)

    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.

  10. Direct test of the AdS/CFT correspondence by Monte Carlo studies of N=4 super Yang-Mills theory

    E-Print Network [OSTI]

    Honda, Masazumi; Kim, Sang-Woo; Nishimura, Jun; Tsuchiya, Asato

    2013-01-01

    We perform nonperturbative studies of N=4 super Yang-Mills theory by Monte Carlo simulation. In particular, we calculate the correlation functions of chiral primary operators to test the AdS/CFT correspondence. Our results agree with the predictions obtained from the AdS side that the supersymmetry non-renormalization property is obeyed by the three-point functions but \\emph{not} by the four-point functions investigated in this paper. Instead of the lattice regularization, we use a novel regularization of the theory based on an equivalence in the large-N limit between the N=4 SU(N) theory on RxS^3 and a one-dimensional SU(N) gauge theory known as the plane-wave (BMN) matrix model. The equivalence extends the idea of large-N reduction to a curved space and, at the same time, overcomes the obstacle related to the center symmetry breaking. The adopted regularization preserves 16 supersymmetries, which is crucial in testing the AdS/CFT correspondence with the available computer resources.

  11. Chemical accuracy from quantum Monte Carlo for the Benzene Dimer

    E-Print Network [OSTI]

    Azadi, Sam

    2015-01-01

    We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals (vdW) functionals. In our QMC calculations, we use accurate correlated trial wave functions including three-body Jastrow factors, and backflow transformations. We consider two benzene molecules in the parallel displaced (PD) geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the CCSD(T)/CBS limit is -2.65(2) kcal/mol [E. Miliordos et al, J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, compar...

  12. Adsorption of silver dimer on graphene - A DFT study

    SciTech Connect (OSTI)

    Kaur, Gagandeep, E-mail: gaganj1981@yahoo.com [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and Chandigarh Engineering College, Landran, Mohali-140307, Punjab (India); Gupta, Shuchi [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and University Institute of Engineering and Technology, Panjab University, Chandigarh -160014 (India); Rani, Pooja; Dharamvir, Keya [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)

    2014-04-24

    We performed a systematic density functional theory (DFT) study of the adsorption of silver dimer (Ag{sub 2}) on graphene using SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) package, in the generalized gradient approximation (GGA). The adsorption energy, geometry, and charge transfer of Ag2-graphene system are calculated. The minimum energy configuration for a silver dimer is parallel to the graphene sheet with its two atoms directly above the centre of carbon-carbon bond. The negligible charge transfer between the dimer and the surface is also indicative of a weak bond. The methodology demonstrated in this paper may be applied to larger silver clusters on graphene sheet.

  13. Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Albayrak, Cigdem Kosar, Basak; Odabasoglu, Mustafa; Bueyuekguengoer, Orhan

    2010-12-15

    The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H-{pi} interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.

  14. Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

    SciTech Connect (OSTI)

    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 ; Alfè, 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.

  15. Quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be with meson-exchange currents derived from chiral effective field theory

    SciTech Connect (OSTI)

    Pastore, S. [University of South Carolina; Wiringa, Robert B. [ANL; Pieper, Steven C. [ANL; Schiavilla, Rocco [Old Dominion U., JLAB

    2014-08-01

    We report quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be. The realistic Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.

  16. The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory

    E-Print Network [OSTI]

    Jain, Anubhav, Ph.D. Massachusetts Institute of Technology

    2011-01-01

    This thesis relates to the emerging field of high-throughput density functional theory (DFT) computation for materials design and optimization. Although highthroughput DFT is a promising new method for materials discovery, ...

  17. Charge transport, configuration interaction and Rydberg states under density functional theory

    E-Print Network [OSTI]

    Cheng, Chiao-Lun

    2008-01-01

    Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited ...

  18. Using DFT Methods to Study Activators in Optical Materials Du...

    Office of Scientific and Technical Information (OSTI)

    Using DFT Methods to Study Activators in Optical Materials Du, Mao-Hua ORNL Oak Ridge National Laboratory (ORNL) ORNL work for others; SC USDOE - Office of Science (SC) United...

  19. Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment

    E-Print Network [OSTI]

    Tai, Yu-Chong

    - actions in bcc Fe. Parameter-free electronic structure calculations like den- sity functional theory (DFT moments (DLM) molecular dynamics [1], magnetic empirical poten- tials [2

  20. Local structure and thermodynamic properties of model fluids containing rod-like polymers: a comparison of theory and Monte Carlo simulation 

    E-Print Network [OSTI]

    Dane, D. Merrill

    1997-01-01

    -Yevick closure, using an iterative Picard method. GF-D Theory does an excellent job of predicting pn, and m and does almost as well for PVT properties, especially at lower densities. Error increases slightly with both increasing density and increasing polymer...

  1. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-03-11

    We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained using EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.

  2. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Kosar, B. Albayrak, C.; Odabasoglu, M.; Bueyuekguengoer, O.

    2010-12-15

    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

  3. Million Atom KS-DFT with CP2K 

    E-Print Network [OSTI]

    Bethune, Iain; Carter, Adam; Guo, Xu; Korosoglou, Paschalis

    2011-01-01

    CP2K is a powerful materials science and computational chemistry code and is widely used by research groups across Europe and beyond. The recent addition of a linear scaling KS-DFT method within the code has made it possible to simulate systems...

  4. A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms Using DFT Methods

    E-Print Network [OSTI]

    Boukhvalov, Danil W; Bielawski, Christopher W; Son, Young-Woo

    2012-01-01

    Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to benzaldehyde as a model reaction, density functional theory (DFT) calculations revealed that this reactivity stemmed from the transfer of hydrogen atoms from the organic molecule to the GO surface. In particular, neighbouring epoxide groups decorating GO's basal plane were ring-opened, resulting in the formation of diols, followed by dehydration. Consistent with the experimentally-observed dependence of this chemistry on molecular oxygen, our calculations revealed that the partially reduced catalyst was able to be recharged by molecular oxygen, allowing for catalyst turnover. Functional group-free carbon materials, such as graphite, were calculated to have substantially higher reaction barriers, indicating that the high chemical potential and rich functionality of GO are necess...

  5. First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

    SciTech Connect (OSTI)

    Desnavi, Sameerah; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2014-04-24

    The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 ?{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.

  6. Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

    SciTech Connect (OSTI)

    Santana Palacio, Juan A [ORNL; Krogel, Jaron T [ORNL; Kim, Jeongnim [ORNL; Kent, Paul R [ORNL; Reboredo, Fernando A [ORNL

    2015-01-01

    We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

  7. NO Chemisorption on Cu/SSZ-13: a Comparative Study from Infrared Spectroscopy and DFT Calculations

    SciTech Connect (OSTI)

    Zhang, Renqin; McEwen, Jean-Sabin; Kollar, Marton; Gao, Feng; Wang, Yilin; Szanyi, Janos; Peden, Charles HF

    2014-11-07

    The locations and energies of Cu ions in a Cu/SSZ-13 zeolite catalyst were investigated by density functional theory (DFT) calculations. For 'naked' Cu2+ ions (i.e., Cu2+ ions with no ligands in their coordination spheres other than zeolite lattice oxygen atoms), the more energetically favorable sites are within a 6-membered ring. However, with the presence of various adsorbates, the energy difference between 6- and 8-membered ring locations greatly diminishes. Specifically, Cu2+ ions are substantially stabilized by -OH ligands (as [CuII(OH)]+), making the extra-framework sites in an 8-membered ring energetically more favorable than 6-membered ring sites. Under fully dehydrated high vacuum conditions with different Si/Al and Cu/Al ratios, three chemisorbed NO species coexist upon exposure of NO to Cu/SSZ-13: NO+, Cu2+-NO and Cu+-NO. The relative signal intensities for these bands vary greatly with Si/Al ratios. The vibrational frequency of chemisorbed NO was found to be very sensitive to the location of Cu2+ ions. On the one hand, with the aid from DFT calculations, the nature for these vibrations can be assigned in detail. On the other hand, the relative intensities for various Cu2+-NO species provide a good measure of the nature of Cu2+ ions as functions of Si/Al and Cu/Al ratios and the presence of humidity. These new findings cast doubt on the generally accepted proposal that only Cu2+ ions located in 6-membered rings are catalytically active for NH3-SCR.

  8. DFT --Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we

    E-Print Network [OSTI]

    Ziegler, Tom

    TRIBUTE DFT -- Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we had and considered it just another semi-empirical method.2 Tom, however, realized that DFT was ``Das Future Tool

  9. Integrating Experiment and Theory in Electrochemical Surface Science: Studies on the Molecular Adsorption on Noble-Metal Electrode Surfaces by Density Functional Theory, Electron Spectroscopy, and Electrochemistry 

    E-Print Network [OSTI]

    Javier, Alnald Caintic

    2013-08-05

    Computational techniques based on density functional theory (DFT) and experimental methods based on electrochemistry (EC), electrochemical scanning tunneling microscopy (EC-STM), and high-resolution electron energy loss spectroscopy (HREELS) were...

  10. Metallic lithium by quantum Monte Carlo

    SciTech Connect (OSTI)

    Sugiyama, G.; Zerah, G.; Alder, B.J.

    1986-12-01

    Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effects are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.

  11. Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

    SciTech Connect (OSTI)

    Yu, J. M.; Balbuena, P. B.; Budzien, J. L.; Leung, Kevin

    2011-02-22

    We applied static and dynamic hybrid functional density functional theory (DFT) calculations to study the interactions of one and two excess electrons with ethylene carbonate (EC) liquid and clusters. Optimal structures of (EC)n and (EC)n- clusters devoid of Li+ ions, n = 1–6, were obtained. The excess electron was found to be localized on a single EC in all cases, and the EC dimeric radical anion exhibits a reduced barrier associated with the breaking of the ethylene carbon–oxygen covalent bond compared to EC-. In ab initio molecular dynamics (AIMD) simulations of EC- solvated in liquid EC, large fluctuations in the carbonyl carbon–oxygen bond lengths were observed. AIMD simulations of a two-electron attack on EC in EC liquid and on Li metal surfaces yielded products similar to those predicted using nonhybrid DFT functionals, except that CO release did not occur for all attempted initial configurations in the liquid state.

  12. A Monte Carlo algorithm for degenerate plasmas

    SciTech Connect (OSTI)

    Turrell, A.E. Sherlock, M.; Rose, S.J.

    2013-09-15

    A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the Fermi–Dirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electron–ion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.

  13. MCMini: Monte Carlo on GPGPU

    SciTech Connect (OSTI)

    Marcus, Ryan C. [Los Alamos National Laboratory

    2012-07-25

    MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.

  14. Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology

    SciTech Connect (OSTI)

    Albert, VV; Ivanov, SA; Tretiak, S; Kilina, SV

    2011-07-07

    Simulations of ligated semiconductor quantum dots (QDs) and their physical properties, such as morphologies, QD-ligand interactions, electronic structures, and optical transitions, are expected to be very sensitive to computational methodology. We utilize Density Functional Theory (DFT) and systematically study how the choice of density functional, atom-localized basis set, and a solvent affects the physical properties of the Cd{sub 33}Se{sub 33} cluster ligated with a trimethyl phosphine oxide ligand. We have found that qualitative performance of all exchange-correlation (XC) functionals is relatively similar in predicting strong QD-ligand binding energy ({approx}1 eV). Additionally, all functionals predict shorter Cd-Se bond lengths on the QD surface than in its core, revealing the nature and degree of QD surface reconstruction. For proper modeling of geometries and QD-ligand interactions, however, augmentation of even a moderately sized basis set with polarization functions (e.g., LANL2DZ* and 6-31G*) is very important. A polar solvent has very significant implications for the ligand binding energy, decreasing it to 0.2-0.5 eV. However, the solvent model has a minor effect on the optoelectronic properties, resulting in persistent blue shifts up to {approx}0.3 eV of the low-energy optical transitions. For obtaining reasonable energy gaps and optical transition energies, hybrid XC functionals augmented by a long-range Hartree-Fock orbital exchange have to be applied.

  15. Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study

    SciTech Connect (OSTI)

    Ye, Jingyun; Liu, Changjun; Mei, Donghai; Ge, Qingfeng

    2014-08-01

    Methanol synthesis from CO2 hydrogenation on Pd4/In2O3 has been investigated using density functional theory (DFT) and microkinetic modeling. In this study, three possible routes in the reaction network of CO2 + H2 ? CH3OH + H2O have been examined. Our DFT results show that the HCOO route competes with the RWGS route whereas a high activation barrier kinetically blocks the HCOOH route. DFT results also suggest that H2COO* + H* ? H2CO* +OH* and cis-COOH* + H* ?CO* + H2O* are the rate limiting steps in the HCOO route and the RWGS route, respectively. Microkinetic modeling results demonstrate that the HCOO route is the dominant reaction route for methanol synthesis from CO2 hydrogenation. We found that the activation of H adatom on the small Pd cluster and the presence of H2O on the In2O3 substrate play important roles in promoting the methanol synthesis. The hydroxyl adsorbed at the interface of Pd4/In2O3 induces the transformation of the supported Pd4 cluster from a butterfly structure into a tetrahedron structure. This important structure change not only indicates the dynamical nature of the supported nanoparticle catalyst structure during the reaction but also shifts the final hydrogenation step from H2COH to CH3O.

  16. Status of Monte-Carlo Event Generators

    SciTech Connect (OSTI)

    Hoeche, Stefan; /SLAC

    2011-08-11

    Recent progress on general-purpose Monte-Carlo event generators is reviewed with emphasis on the simulation of hard QCD processes and subsequent parton cascades. Describing full final states of high-energy particle collisions in contemporary experiments is an intricate task. Hundreds of particles are typically produced, and the reactions involve both large and small momentum transfer. The high-dimensional phase space makes an exact solution of the problem impossible. Instead, one typically resorts to regarding events as factorized into different steps, ordered descending in the mass scales or invariant momentum transfers which are involved. In this picture, a hard interaction, described through fixed-order perturbation theory, is followed by multiple Bremsstrahlung emissions off initial- and final-state and, finally, by the hadronization process, which binds QCD partons into color-neutral hadrons. Each of these steps can be treated independently, which is the basic concept inherent to general-purpose event generators. Their development is nowadays often focused on an improved description of radiative corrections to hard processes through perturbative QCD. In this context, the concept of jets is introduced, which allows to relate sprays of hadronic particles in detectors to the partons in perturbation theory. In this talk, we briefly review recent progress on perturbative QCD in event generation. The main focus lies on the general-purpose Monte-Carlo programs HERWIG, PYTHIA and SHERPA, which will be the workhorses for LHC phenomenology. A detailed description of the physics models included in these generators can be found in [8]. We also discuss matrix-element generators, which provide the parton-level input for general-purpose Monte Carlo.

  17. Optimal Transportation Theory with Repulsive Costs

    E-Print Network [OSTI]

    Simone Di Marino; Augusto Gerolin; Luca Nenna

    2015-06-15

    This paper intents to present the state of art and recent developments of the optimal transportation theory with many marginals for a class of repulsive cost functions. We introduce some aspects of the Density Functional Theory (DFT) from a mathematical point of view, and revisit the theory of optimal transport from its perspective. Moreover, in the last three sections, we describe some recent and new theoretical and numerical results obtained for the Coulomb cost, the repulsive harmonic cost and the determinant cost.

  18. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be themore »inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

  19. The Spacetime of Double Field Theory: Review, Remarks, and Outlook

    E-Print Network [OSTI]

    Olaf Hohm; Dieter Lust; Barton Zwiebach

    2014-10-30

    We review double field theory (DFT) with emphasis on the doubled spacetime and its generalized coordinate transformations, which unify diffeomorphisms and b-field gauge transformations. We illustrate how the composition of generalized coordinate transformations fails to associate. Moreover, in dimensional reduction, the O(d,d) T-duality transformations of fields can be obtained as generalized diffeomorphisms. Restricted to a half-dimensional subspace, DFT includes `generalized geometry', but is more general in that local patches of the doubled space may be glued together with generalized coordinate transformations. Indeed, we show that for certain T-fold backgrounds with non-geometric fluxes, there are generalized coordinate transformations that induce, as gauge symmetries of DFT, the requisite O(d,d;Z) monodromy transformations. Finally we review recent results on the \\alpha' extension of DFT which, reduced to the half-dimensional subspace, yields intriguing modifications of the basic structures of generalized geometry.

  20. Matías Montes Huidobro: His Theatre

    E-Print Network [OSTI]

    Colecchia, Francesca

    1980-07-01

    and Carlos Miguel Suárez Radillo, eds., Teatro contempo ráneo hispanoamericano (Madrid: Escelicer, 1971), Vol. Ill, pp. 120-121. (Translations by the author.) 2. Rodríguez Sardinas, p. 121. 3. Matías Montes Huidobro, El tiro por la culata (Cuba... and Carlos Miguel Suárez Radillo, eds., Teatro contempo ráneo hispanoamericano (Madrid: Escelicer, 1971), Vol. Ill, pp. 120-121. (Translations by the author.) 2. Rodríguez Sardinas, p. 121. 3. Matías Montes Huidobro, El tiro por la culata (Cuba...

  1. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials

    E-Print Network [OSTI]

    J. E. Lynn; J. Carlson; E. Epelbaum; S. Gandolfi; A. Gezerlis; A. Schwenk

    2014-11-09

    We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed in a local form and are therefore amenable to quantum Monte Carlo calculations. We demonstrate a systematic improvement with each order for the binding energies of $A=3$ and $A=4$ systems. We also carry out the first few-body tests to study perturbative expansions of chiral potentials at different orders, finding that higher-order corrections are more perturbative for softer interactions. Our results confirm the necessity of a three-body force for correct reproduction of experimental binding energies and radii, and pave the way for studying few- and many-nucleon systems using quantum Monte Carlo methods with chiral interactions.

  2. Scaling Dynamical Correlation Energy from Density Functional Theory Correlation Functionals

    E-Print Network [OSTI]

    Ramachandran, Bala (Ramu)

    Scaling Dynamical Correlation Energy from Density Functional Theory Correlation Functionals B for molecules by scaling the electron correlation energy calculated by density functional theory (DFT)1 ReceiVed: February 2, 2005; In Final Form: April 18, 2005 The scaling of dynamical correlation energy

  3. Communication: Embedded fragment stochastic density functional theory Daniel Neuhauser, Roi Baer, and Eran Rabani

    E-Print Network [OSTI]

    Rabani, Eran

    Communication: Embedded fragment stochastic density functional theory Daniel Neuhauser, Roi Baer (2014) Communication: Embedded fragment stochastic density functional theory Daniel Neuhauser,1,a) Roi­18 Recently, we formulated KS-DFT as a statistical theory in which the electron density is determined from

  4. Testing trivializing maps in the Hybrid Monte Carlo algorithm

    E-Print Network [OSTI]

    Georg P. Engel; Stefan Schaefer

    2011-02-09

    We test a recent proposal to use approximate trivializing maps in a field theory to speed up Hybrid Monte Carlo simulations. Simulating the CP^{N-1} model, we find a small improvement with the leading order transformation, which is however compensated by the additional computational overhead. The scaling of the algorithm towards the continuum is not changed. In particular, the effect of the topological modes on the autocorrelation times is studied.

  5. Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

    SciTech Connect (OSTI)

    Solovyeva, Alisa [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany); Pavanello, Michele [Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden (Netherlands); Neugebauer, Johannes [Technical University Braunschweig, Institute for Physical and Theoretical Chemistry, Hans-Sommer-Str. 10, 38106 Braunschweig (Germany)

    2012-05-21

    Subsystem density-functional theory (DFT) is a powerful and efficient alternative to Kohn-Sham DFT for large systems composed of several weakly interacting subunits. Here, we provide a systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in explicit environments. This includes a small radical in a solvent shell, a {pi}-stacked guanine-thymine radical cation, and a benchmark application to a model for the special pair radical cation, which is a dimer of bacteriochlorophyll pigments, from the photosynthetic reaction center of purple bacteria. We investigate the differences in the spin densities resulting from subsystem DFT and Kohn-Sham DFT calculations. In these comparisons, we focus on the problem of overdelocalization of spin densities due to the self-interaction error in DFT. It is demonstrated that subsystem DFT can reduce this problem, while it still allows to describe spin-polarization effects crossing the boundaries of the subsystems. In practical calculations of spin densities for radicals in a given environment, it may thus be a pragmatic alternative to Kohn-Sham DFT calculations. In our calculation on the special pair radical cation, we show that the coordinating histidine residues reduce the spin-density asymmetry between the two halves of this system, while inclusion of a larger binding pocket model increases this asymmetry. The unidirectional energy transfer in photosynthetic reaction centers is related to the asymmetry introduced by the protein environment.

  6. Time-dependent Internal DFT formalism and Kohn-Sham scheme

    E-Print Network [OSTI]

    J. Messud

    2009-11-05

    We generalize to the time-dependent case the stationary Internal DFT / Kohn-Sham formalism presented in Ref. [14]. We prove that, in the time-dependent case, the internal properties of a self-bound system (as an atomic nuclei) are all defined by the internal one-body density and the initial state. We set-up a time-dependent Internal Kohn-Sham scheme as a practical way to compute the internal density. The main difference with the traditional DFT / Kohn-Sham formalism is the inclusion of the center-of-mass correlations in the functional.

  7. Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

    E-Print Network [OSTI]

    Hautier, Geoffroy

    The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount in the study of the phase stability of known and predicted ...

  8. Intrinsic point-defect equilibria in tetragonal ZrO[subscript 2]: Density functional theory analysis with finite-temperature effects

    E-Print Network [OSTI]

    Youssef, Mostafa Youssef Mahm

    We present a density functional theory (DFT) framework taking into account the finite temperature effects to quantitatively understand and predict charged defect equilibria in a metal oxide. Demonstration of this approach ...

  9. CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

    SciTech Connect (OSTI)

    Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL

    2014-01-01

    This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

  10. Monte Carlo: in the beginning and some great expectations

    SciTech Connect (OSTI)

    Metropolis, N.

    1985-01-01

    The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conference was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.

  11. with statistically independent nonredundant coefficientsdue to the linearity of the DFT.

    E-Print Network [OSTI]

    Teich, Malvin C.

    with statistically independent nonredundant coefficientsdue to the linearity of the DFT. 2 5 P. D.Welch,"The useof Fast FourierTransform for the estimation of power spectra: A method based on time averaging over to produce impulses during the refractory period do not prolong the duration of the period (nonparalyzable

  12. An Efficient Arithmetic Sum-of-Product (SOP) based Multiplication Approach for FIR Filters and DFT 

    E-Print Network [OSTI]

    Kumar, Rajeev

    2013-04-24

    -arriving lower-order bits, a Kogge-Stone adder for the slower middle bits, and a carry-select adder for the early-arriving higher order bits). The DFT and FIR filters can also be cast as instances of the Multiple Constant Multiplication (MCM) problem. RAG...

  13. Monte Carlo methods in ICF

    SciTech Connect (OSTI)

    Zimmerman, G.B.

    1997-06-24

    Monte Carlo methods appropriate to simulate the transport of x-rays, neutrons, ion and electrons in Inertial Confinement Fusion targets are described and analyzed. The Implicit Monte Carlo method of x-ray transport handles symmetry within indirect drive ICF hohlraums well, but can be improved 50X in efficiency by angular biasing the x-rays towards the fuel capsule. Accurate simulation of thermonuclear burns nd burn diagnostics involves detailed particle source spectra, charged particle ranges, inflight reaction kinematics, corrections for bulk and thermal Doppler effects and variance reduction to obtain adequate statistics for rare events. It is found that the effects of angular Coulomb scattering must be included in models of charged particle transport through heterogeneous materials.

  14. Quantum-Based Theories of Condensed Matter Emily A. Carter

    E-Print Network [OSTI]

    Simons, Jack

    , 2005 "Stainless steel optimization from DFT", Vitos et al., Nature: materials, 2002 "Interface between & Spin-Dependent Pseudopotential Theory for Open-Shell and Magnetic Systems - Materials Applications - Quantum-Based Multiscale Modeling of Materials For talk #1, thanks to: Dr. Vincent Cocula (COMSOL, Inc

  15. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect (OSTI)

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-?C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene and the dehydrogenation ethylidene to ethylidyne. This is consistent with experimental results which suggest only the predominant hydrogenation path involving the sequential addition of hydrogen to form vinyl and ethylene exists over the Pd-Ag alloys. Ag enhances the desorption of ethylene and hydrogen from the surface thus limiting their ability to undergo subsequent reactions. The simulated apparent activation barriers were calculated to be 32-44 kJ/mol on Pd(111) and 26-31 kJ/mol on Pd-Ag/Pd(111) respectively. The reaction was found to be essentially first order in hydrogen over Pd(111) and Pd-Ag/Pd(111) surfaces. The results reveal that increases in the hydrogen partial pressure increase the activity but decrease ethylene selectivity over both Pd and Pd-Ag/Pd(111) surfaces. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  16. Density functional theory study on the interstitial chemical shifts of main-group-element centered hexazirconium halide clusters; synthetic control of speciation in [(Zr6ZCl12)] (Z = B, C)-based mixed ligand complexes 

    E-Print Network [OSTI]

    Shen, Jingyi

    2005-08-29

    The correlation between NMR chemical shifts of interstitial atoms and electronic structures of boron- and carbon-centered hexazirconium halide clusters was investigated by density functional theory (DFT) calculation. The ...

  17. Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism

    E-Print Network [OSTI]

    P. H. -L. Sit; Matteo Cococcioni; Nicola Marzari

    2007-01-12

    We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexa-aqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe-O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe-O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.

  18. Potential energy and free energy surfaces of glycyl-phenyalanyl-alanine (GFA) tripeptide: experiment and theory

    E-Print Network [OSTI]

    de Vries, Mattanjah S.

    energies of these complexes by means of density functional theory (DFT) and/or wave-function theory (WFT1 Potential energy and free energy surfaces of glycyl-phenyalanyl-alanine (GFA) tripeptide of Chemical Technology of Prague. Technicka 3, 166 28 Prague 6, Czech Republic. c) IRC Polymer and Complex

  19. Periodic subsystem density-functional theory

    SciTech Connect (OSTI)

    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.

  20. Revisiting HgCl2: A Solution- and Solid-State 199Hg NMR and ZORA-DFT Computational Study

    E-Print Network [OSTI]

    Taylor, Robert E; Carver, Colin T; Larsen, Ross E; Dmitrenko, Olga; Bai, Shi; Dybowski, Cecil

    2009-01-01

    7 (1997), 333-336. [26] R. E. Taylor, Concepts Magn. Reson.DFT Computational Study R. E. Taylor 1 *, Colin T. Carver2522 USA *Corresponding author: R. E. Taylor Email address:

  1. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect (OSTI)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  2. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.

  3. A 9 Monte Carlo Simulations Michael Bachmann

    E-Print Network [OSTI]

    Bachmann, Michael

    generally called "thermal fluctua- tions") or "lose" energy by friction effects (dissipation). The total Reweighting methods 9 3.1 Single-histogram reweighting . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-ensemble Monte Carlo methods 12 4.1 Replica-exchange Monte Carlo method (parallel tempering

  4. Progress at the interface of wave-function and density-functional theories

    SciTech Connect (OSTI)

    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.

  5. Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model

    E-Print Network [OSTI]

    Weise, Wolfram

    Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model M on the thermodynamics of the model, both in the case of pure gauge theory and including two quark flavors. In the two- flavor case, we calculate the second-order Taylor expansion coefficients of the thermodynamic grand

  6. Jefferson Lab finds its man Mont (Inside Business) | Jefferson...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    https:www.jlab.orgnewsarticlesjefferson-lab-finds-its-man-mont-inside-business Jefferson Lab finds its man Mont Hugh Montgomery Hugh Montgomery, a British nuclear physicist...

  7. Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator...

    Office of Scientific and Technical Information (OSTI)

    Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator Physics Citation Details In-Document Search Title: Applications of FLUKA Monte Carlo Code for Nuclear and...

  8. A density functional theory study of the correlation between analyte basicity, ZnPc adsorption strength, and sensor response

    E-Print Network [OSTI]

    Kummel, Andrew C.

    A density functional theory study of the correlation between analyte basicity, ZnPc adsorption Received 4 January 2009; accepted 27 April 2009; published online 28 May 2009 Density functional theory DFT of their electron donating ability or Lewis basicity. With the exception of the most basic analyte investigated

  9. Monte Carlo simulation of quantum Zeno effect in the brain

    E-Print Network [OSTI]

    Danko Georgiev

    2014-12-11

    Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.

  10. DFT+U Study of CeO2 and Its Native Defects

    E-Print Network [OSTI]

    Huang, Bolong; Gillen, Roland; Robertson, John

    2014-10-14

    , Frenkel defect, pseudopotential transferability, oxidation catalyst 1. Introduction CeO2 is an important lanthanide oxide which is widely used as an oxygen buffer in car exhaust catalysts1, as a fast ion conductor in solid state fuel cells2, as a... as optimization of pseudopotentials47. The PBE functional was chosen for PBE+U calculations with a kinetic cutoff energy of 750eV, which expands the valence electrons states in a plane-wave basis set. The ensemble DFT (EDFT) method of Marzari et al48 is used...

  11. THE BEGINNING of the MONTE CARLO METHOD

    E-Print Network [OSTI]

    . For a whole host of 125 #12;Monte Carlo reasons, he had become seriously inter- ested in the thermonuclear a preliminary computational model of a thermonuclear reaction for the ENIAC. He felt he could convince

  12. Monte Carlo simulation in systems biology

    E-Print Network [OSTI]

    Schellenberger, Jan

    2010-01-01

    2 The history of Monte Carlo Sampling in Systems Biology 1.1simulation tools: the systems biology workbench and biospiceCellular and Molecular Biology. ASM Press, Washington

  13. Multiple quadrature by Monte Carlo techniques 

    E-Print Network [OSTI]

    Voss, John Dietrich

    1966-01-01

    of a multiple integral ordinarily hopeless to attempt by 1 classical methods. " In this paper the Monte Carlo Method of numerical quadrature is used to integrate some functions that are extremely difficult and tedious to integrate by any other known... and the table of known values can be extended. The method developed here may also be used to evaluate the distribution at any desired values of the parameters . C HAP TER II THEORETICAL CONSIDERATIONS Hammersley has said: "Every Monte Carlo computation...

  14. Density Functional Theory investigations of titanium gamma-surfaces and stacking faults

    E-Print Network [OSTI]

    Benoit, Magali; Morillo, Joseph

    2015-01-01

    Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interaction Models (EAM). The results are compared to previously published calculations and to predicting models. Their implications on the plastic properties of hcp-Ti are discussed.

  15. Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

    E-Print Network [OSTI]

    Bokareva, Olga S; Bokarev, Sergey I; Kühn, Oliver

    2015-01-01

    We discuss the applicability of long-range separated density functional theory (DFT) to the prediction of electronic transitions of a particular photocatalytic system based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter is discussed for IrPS including its complexes with electron donors and acceptors used in photocatalysis. Particular attention is paid to the problems arising for a description of medium effects by a polarizable continuum model.

  16. Hybrid Zinc Phthalocyanine/Zinc Oxide System for Photovoltaic De-vices: a DFT and TDDFPT Theoretical Investigation

    E-Print Network [OSTI]

    Giannozzi, Paolo

    Hybrid Zinc Phthalocyanine/Zinc Oxide System for Photovoltaic De- vices: a DFT and TDDFPT in the functioning of hybrid photovoltaic devices. The molecule-surface interactions are also characterized-inorganic photovoltaic devices (OPV and HPV, respectively) have received enormous re- search attention in the last years

  17. Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

    E-Print Network [OSTI]

    Goddard III, William A.

    Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies Timo that these hydrocarbons all bind covalently (-bonds) to the surface, in agreement with the studies by Kua and Goddard on small Pt clusters. In nearly every case the structure of the adsorbed hydrocarbon achieves a saturated

  18. Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies

    SciTech Connect (OSTI)

    Vijayakumar, M.; Hu, Jian Z.

    2013-10-15

    To analyze the lithium ion interaction with realistic graphene surfaces, we carried out dispersion corrected DFT-D3 studies on graphene with common point defects and chemisorbed oxygen containing functional groups along with defect free graphene surface. Our study reveals that, the interaction between lithium ion (Li+) and graphene is mainly through the delocalized ? electron of pure graphene layer. However, the oxygen containing functional groups pose high adsorption energy for lithium ion due to the Li-O ionic bond formation. Similarly, the point defect groups interact with lithium ion through possible carbon dangling bonds and/or cation-? type interactions. Overall these defect sites render a preferential site for lithium ions compared with pure graphene layer. Based on these findings, the role of graphene surface defects in lithium battery performance were discussed.

  19. Quantum Monte Carlo Calculations of $A\\leq6$ Nuclei

    E-Print Network [OSTI]

    B. S. Pudliner; V. R. Pandharipande; J. Carlson; R. B. Wiringa

    1995-02-13

    The energies of $^{3}H$, $^{3}He$, and $^{4}He$ ground states, the ${\\frac{3}{2}}^{-}$ and ${\\frac{1}{2}}^{-}$ scattering states of $^{5}He$, the ground states of $^{6}He$, $^{6}Li$, and $^{6}Be$ and the $3^{+}$ and $0^{+}$ excited states of $^{6}Li$ have been accurately calculated with the Green's function Monte Carlo method using realistic models of two- and three-nucleon interactions. The splitting of the $A=3$ isospin $T=\\frac{1}{2}$ and $A=6$ isospin $T=1$, $J^{\\pi} = 0^{+}$ multiplets is also studied. The observed energies and radii are generally well reproduced, however, some definite differences between theory and experiment can be identified.

  20. Double Field Theory on Group Manifolds (Thesis)

    E-Print Network [OSTI]

    Hassler, Falk

    2015-01-01

    This thesis deals with Double Field Theory (DFT), an effective field theory capturing the low energy dynamics of closed strings on a torus. It renders T-duality on a torus manifest by adding $D$ winding coordinates in addition to the $D$ space time coordinates. An essential consistency constraint of the theory, the strong constraint, only allows for field configurations which depend on half of the coordinates of the arising doubled space. I derive DFT${}_\\mathrm{WZW}$, a generalization of the current formalism. It captures the low energy dynamics of a closed bosonic string propagating on a compact group manifold. Its classical action and the corresponding gauge transformations arise from Closed String Field Theory up to cubic order in the massless fields. These results are rewritten in terms of a generalized metric and extended to all orders in the fields. There is an explicit distinction between background and fluctuations. For the gauge algebra to close, the latter have to fulfill a modified strong constrai...

  1. Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations

    E-Print Network [OSTI]

    Chempath, Shaji; Bell, Alexis T.; Predescu, Cristian

    2008-01-01

    calculated from path integral Monte Carlo(PIMC) and harmoniccalculated from path integral Monte Carlo (PIMC) andFunction from Path Integral Monte Carlo Simulations Shaji

  2. Computer Stochastics in Scalar Quantum Field Theory

    E-Print Network [OSTI]

    C. B. Lang

    1993-12-01

    This is a series of lectures on Monte Carlo results on the non-perturbative, lattice formulation approach to quantum field theory. Emphasis is put on 4D scalar quantum field theory. I discuss real space renormalization group, fixed point properties and logarithmic corrections, partition function zeroes, the triviality bound on the Higgs mass, finite size effects, Goldstone bosons and chiral perturbation theory, and the determination of scattering phase shifts for some scalar models.

  3. Hetero-twin formation during growth of nano-scale Al-TiN composites - experimental and DFT studies

    SciTech Connect (OSTI)

    Bhattacharyya, Dhriti [Los Alamos National Laboratory; Liu, Xiang - Yang [Los Alamos National Laboratory; Hoagland, Richard G [Los Alamos National Laboratory; Misra, Amit [Los Alamos National Laboratory; Genc, A [MSE, OSU; Fraser, H L [MSE, OSU

    2009-01-01

    It is well known that high stacking fault energy metals such as Al do not form either growth twins or mechanical twins easily. Although mechanical twins in nanocrystalline Al have been observed under certain conditions, growth twins have never been observed. In this work, the authors report for the first time, through transmission electron microscopy (TEM), that Al layers, when deposited on TiN layers, tend to grow in a twin relationship to both the TiN layer and the underlying Al layer. The TiN layers assume the orientation of the Al layers below. Calculations using density functional theory (DFT) show that nitrogen termination in the {l_brace}111{r_brace} growth plane of the TiN layers favors the growth of twin oriented Al layers over these TiN layers. This finding provides a way to create a twin-modulated structure in Al with the inclusion of intermediate nm-scale layer of an ionic solid such as TiN. Al metal is resistant to twinning, as it has a high stacking fault energy (SFE) of > 150 mJ/m. Although twins have been observed in nano-scale grains of Al, and predicted by molecular dynamics (MD) simulations in conditions when the nanoscale grains are plastically deformed, no process or phenomenon has been reported yet in which the deposition of an intermediate layer of a different material phase causes the subsequent layer of Al to be deposited in the twin orientation. The authors show in this paper that it is possible to form Al layers in twin orientation to each other across polar TiN layers, if these are grown so that both the Al and TiN layers have a {l_brace}111{r_brace} surface as their growth front. Since the deposition of Al and TiN layers is used in the formation of diffusion barriers, and the mechanical properties of these nanoscale multilayers are also seen to be exceptional, it is important to investigate and understand their structure at the nanometer length scale, and thence to be able to control it. Moreover, these findings point out a method of introducing nano-scale twins in high SFE materials in general, and can potentially improve the properties of nano-layered materials.

  4. Hybrid Monte Carlo with Wilson Dirac operator on the Fermi GPU

    E-Print Network [OSTI]

    Abhijit Chakrabarty; Pushan Majumdar

    2012-07-10

    In this article we present our implementation of a Hybrid Monte Carlo algorithm for Lattice Gauge Theory using two degenerate flavours of Wilson-Dirac fermions on a Fermi GPU. We find that using registers instead of global memory speeds up the code by almost an order of magnitude. To map the array variables to scalars, so that the compiler puts them in the registers, we use code generators. Our final program is more than 10 times faster than a generic single CPU.

  5. Monte Carlo Tools for Jet Quenching

    E-Print Network [OSTI]

    Korinna Zapp

    2011-09-07

    A thorough understanding of jet quenching on the basis of multi-particle final states and jet observables requires new theoretical tools. This talk summarises the status and propects of the theoretical description of jet quenching in terms of Monte Carlo generators.

  6. Monte Carlo event reconstruction implemented with artificial neural networks

    E-Print Network [OSTI]

    Tolley, Emma Elizabeth

    2011-01-01

    I implemented event reconstruction of a Monte Carlo simulation using neural networks. The OLYMPUS Collaboration is using a Monte Carlo simulation of the OLYMPUS particle detector to evaluate systematics and reconstruct ...

  7. A MONTE CARLO SIMULATION OF WATER FLOW IN VARIABLY ...

    E-Print Network [OSTI]

    1910-10-30

    Se utiliza un m?etodo de simulaci?on Monte Carlo para estudiar el flujo de aguas ... A Monte Carlo simulation method is employed to study groundwater flow in ...

  8. Smart detectors for Monte Carlo radiative transfer

    E-Print Network [OSTI]

    Maarten Baes

    2008-09-11

    Many optimization techniques have been invented to reduce the noise that is inherent in Monte Carlo radiative transfer simulations. As the typical detectors used in Monte Carlo simulations do not take into account all the information contained in the impacting photon packages, there is still room to optimize this detection process and the corresponding estimate of the surface brightness distributions. We want to investigate how all the information contained in the distribution of impacting photon packages can be optimally used to decrease the noise in the surface brightness distributions and hence to increase the efficiency of Monte Carlo radiative transfer simulations. We demonstrate that the estimate of the surface brightness distribution in a Monte Carlo radiative transfer simulation is similar to the estimate of the density distribution in an SPH simulation. Based on this similarity, a recipe is constructed for smart detectors that take full advantage of the exact location of the impact of the photon packages. Several types of smart detectors, each corresponding to a different smoothing kernel, are presented. We show that smart detectors, while preserving the same effective resolution, reduce the noise in the surface brightness distributions compared to the classical detectors. The most efficient smart detector realizes a noise reduction of about 10%, which corresponds to a reduction of the required number of photon packages (i.e. a reduction of the simulation run time) of 20%. As the practical implementation of the smart detectors is straightforward and the additional computational cost is completely negligible, we recommend the use of smart detectors in Monte Carlo radiative transfer simulations.

  9. Density functional theory based generalized effective fragment potential method

    SciTech Connect (OSTI)

    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.

  10. Deterministic Simulation for Risk Management QuasiMonte Carlo beats

    E-Print Network [OSTI]

    Papageorgiou, Anargyros

    1 Deterministic Simulation for Risk Management Quasi­Monte Carlo beats Monte Carlo for Value are widely used in pricing and risk management of complex financial instruments. Recently, quasi­Monte Carlo and accuracy. In this paper we address the application of these deterministic methods to risk management. Our

  11. Deterministic Simulation for Risk Management Quasi-Monte Carlo beats

    E-Print Network [OSTI]

    Papageorgiou, Anargyros

    1 Deterministic Simulation for Risk Management Quasi-Monte Carlo beats Monte Carlo for Value are widely used in pricing and risk management of complex financial instruments. Recently, quasi-Monte Carlo and accuracy. In this paper we address the application of these deterministic methods to risk management. Our

  12. John von Neumann Institute for Computing Monte Carlo Protein Folding

    E-Print Network [OSTI]

    Hsu, Hsiao-Ping

    John von Neumann Institute for Computing Monte Carlo Protein Folding: Simulations of Met://www.fz-juelich.de/nic-series/volume20 #12;#12;Monte Carlo Protein Folding: Simulations of Met-Enkephalin with Solvent-Accessible Area difficulties in applying Monte Carlo methods to protein folding. The solvent-accessible area method, a popular

  13. Structure and Binding Site of Acetate on Pd(111) Determined Using Density Functional Theory and Low Energy Electron Diffraction

    E-Print Network [OSTI]

    Saldin, Dilano

    , University of Wisconsin ­ Milwaukee, Milwaukee, WI 53211, USA 4 National Energy Technology Laboratory and Low Energy Electron Diffraction Joanna James1 , Dilano K. Saldin2 , T. Zheng3 , W. T. Tysoe3 Theory (DFT) calculations have played a key role in the growing list of surface species whose structure

  14. First principles DFT study of ferromagnetism in SnO{sub 2} induced by doped group 1A and 2A non-magnetic elements X (X=Li, Na, K, Be, Mg, Ca)

    SciTech Connect (OSTI)

    Chakraborty, Brahmananda Ramaniah, Lavanya M.

    2014-04-24

    Transition metal - free - ferromagnetism in diluted magnetic semiconductors (DMS) is of much current interest in the search for more efficient DMS materials for spintronic applications. Here, we report the results of our first principles density functional theory (DFT) study on impurity - induced ferromagnetism in non-magnetic SnO{sub 2} by a non-magnetic impurity. The impurities considered are sp-type of group 1A and 2A elements X (X = Li, Na, K, Be, Mg, Ca). Even a single atom of the group 1A elements makes the system magnetic, whereas for the group 2A elements Ca and Mg, a higher doping is required to induce ferromagnetism. For all the elements studied, the magnetic moment appears to increase with the doping concentration, at least at certain impurity separations, which is a positive indicator for practical applications.

  15. Quantum Monte Carlo Calculations of Light Nuclei

    E-Print Network [OSTI]

    Steven C. Pieper

    2004-10-27

    Variational Monte Carlo and Green's function Monte Carlo are powerful tools for calculations of properties of light nuclei using realistic two-nucleon and three-nucleon potentials. Recently the GFMC method has been extended to multiple states with the same quantum numbers. The combination of the Argonne v_18 two-nucleon and Illinois-2 three-nucleon potentials gives a good prediction of many energies of nuclei up to 12C. A number of other recent results are presented: comparison of binding energies with those obtained by the no-core shell model; the incompatibility of modern nuclear Hamiltonians with a bound tetra-neutron; difficulties in computing RMS radii of very weakly bound nuclei, such as 6He; center-of-mass effects on spectroscopic factors; and the possible use of an artificial external well in calculations of neutron-rich isotopes.

  16. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-01-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green's function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  17. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-05-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green`s function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  18. Structure of AgI-doped Ge-In-S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

    SciTech Connect (OSTI)

    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 +}.

  19. A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory

    E-Print Network [OSTI]

    Bankura, Arindam; DiStasio, Robert A; Swartz, Charles W; Klein, Michael L; Wu, Xifan

    2015-01-01

    In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \\textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange ($E_{\\rm xx}$) and non-local van der Waals (vdW) interactions effectively \\textit{weaken} the interactions between the Cl$^-$ ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the un...

  20. Density functional theory study of transition metal porphine adsorption on gold surface and electric field induced conformation changes.

    SciTech Connect (OSTI)

    Batista, Victor S. (Yale University, New Haven, CT); Chandross, Michael Evan; Leung, Kevin; Sporviero, Eduardo (Yale University, New Haven, CT); Schultz, Peter Andrew; Rempe, Susan B.

    2005-06-01

    We apply density functional theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew?Burke?Ernzerhof exchange correlation functional correctly predict the palladium porphine (PdP) low-spin ground state. PdP is found to adsorb preferentially on gold in a flat geometry, not in an edgewise geometry, in qualitative agreement with experiments on substituted porphyrins. It exhibits no covalent bonding to Au(111), and the binding energy is a small fraction of an electronvolt. The DFT+U technique, parametrized to B3LYP-predicted spin state ordering of the Mn d-electrons, is found to be crucial for reproducing the correct magnetic moment and geometry of the isolated manganese porphine (MnP) molecule. Adsorption of Mn(II)P on Au(111) substantially alters the Mn ion spin state. Its interaction with the gold substrate is stronger and more site-specific than that of PdP. The binding can be partially reversed by applying an electric potential, which leads to significant changes in the electronic and magnetic properties of adsorbed MnP and 0.1 {angstrom} changes in the Mn-nitrogen distances within the porphine macrocycle. We conjecture that this DFT+U approach may be a useful general method for modeling first-row transition metal ion complexes in a condensed-matter setting.

  1. Effective field theory for dilute fermions with pairing

    SciTech Connect (OSTI)

    Furnstahl, R.J. [Department of Physics, Ohio State University, Columbus, OH 43210 (United States)], E-mail: furnstahl.1@osu.edu; Hammer, H.-W. [Helmholtz-Institut fuer Strahlen- und Kernphysik (Theorie), Universitaet Bonn, Nussallee 14-16, D-53115 Bonn (Germany)], E-mail: hammer@itkp.uni-bonn.de; Puglia, S.J. [SBIG PLC, Berkeley Square House, London W1J 6BR (United Kingdom)], E-mail: spuglia@sbiguk.com

    2007-11-15

    Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory (DFT) for medium and heavy nuclei. An effective action formalism for local composite operators leads to a free-energy functional that includes pairing by applying an inversion method order by order in the EFT expansion. A consistent renormalization scheme is demonstrated for the uniform system through next-to-leading order, which includes induced-interaction corrections to pairing.

  2. Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

    SciTech Connect (OSTI)

    Demján, Tamás; Vörös, Márton; 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.

  3. Exascale Monte Carlo R&D

    SciTech Connect (OSTI)

    Marcus, Ryan C. [Los Alamos National Laboratory

    2012-07-24

    Overview of this presentation is (1) Exascale computing - different technologies, getting there; (2) high-performance proof-of-concept MCMini - features and results; and (3) OpenCL toolkit - Oatmeal (OpenCL Automatic Memory Allocation Library) - purpose and features. Despite driver issues, OpenCL seems like a good, hardware agnostic tool. MCMini demonstrates the possibility for GPGPU-based Monte Carlo methods - it shows great scaling for HPC application and algorithmic equivalence. Oatmeal provides a flexible framework to aid in the development of scientific OpenCL codes.

  4. Monte Carlo errors with less errors

    E-Print Network [OSTI]

    Ulli Wolff

    2006-11-29

    We explain in detail how to estimate mean values and assess statistical errors for arbitrary functions of elementary observables in Monte Carlo simulations. The method is to estimate and sum the relevant autocorrelation functions, which is argued to produce more certain error estimates than binning techniques and hence to help toward a better exploitation of expensive simulations. An effective integrated autocorrelation time is computed which is suitable to benchmark efficiencies of simulation algorithms with regard to specific observables of interest. A Matlab code is offered for download that implements the method. It can also combine independent runs (replica) allowing to judge their consistency.

  5. Multicanonical hybrid Monte Carlo for compact QED

    E-Print Network [OSTI]

    G. Arnold; Th. Lippert; K. Schilling

    1999-09-14

    We demonstrate that substantial progress can be achieved in the study of the phase structure of 4-dimensional compact QED by a joint use of hybrid Monte Carlo and multicanonical algorithms, through an efficient parallel implementation. This is borne out by the observation of considerable speedup of tunnelling between the metastable states, close to the phase transition, on the Wilson line. Our approach leads to a general parallelization scheme for the efficient stochastic sampling of systems where (a part of) the Hamiltonian involves the total action or energy in each update step.

  6. Energy Monte Carlo (EMCEE) | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX ECoopButtePowerEdisto Electric Coop, Incsource History View New PagesMonte Carlo (EMCEE)

  7. Eolica Montes de Cierzo | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'SHeavy Electricals LtdEcowindEnvironmental SolarMontes de Cierzo Jump

  8. Metodos de Monte Carlo Paulo Roberto de Carvalho Junior

    E-Print Network [OSTI]

    J´unior M´etodos de Monte Carlo #12;Exemplo: C´alculo de Paulo Roberto de Carvalho J´unior M´etodos de Monte Carlo #12;Exemplo: C´alculo de Equa¸c~ao da Circunfer^encia: x2 + y2 = r2 x2 + y2 = 1 AQ Paulo Roberto de Carvalho J´unior M´etodos de Monte Carlo #12;Algoritmo: C´alculo de double calc

  9. Published: April 05, 2011 r 2011 American Chemical Society 1296 dx.doi.org/10.1021/ct100607w |J. Chem. Theory Comput. 2011, 7, 12961306

    E-Print Network [OSTI]

    Herbert, John

    43210, United States bS Supporting Information ABSTRACT: The electronic spectrum of alternant polycyclic-dependent density functional theory (TD-DFT) affords reasonable excitation energies for the 1 Lb state in such molecules, but often severely underestimates 1 La excitation energies and fails to reproduce observed trends

  10. Evaluation of Monte Carlo Electron-Transport Algorithms in the...

    Office of Scientific and Technical Information (OSTI)

    Evaluation of Monte Carlo Electron-Transport Algorithms in the Integrated Tiger Series Codes for Stochastic-Media Simulations. Citation Details In-Document Search Title: Evaluation...

  11. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral...

    Office of Scientific and Technical Information (OSTI)

    Details In-Document Search This content will become publicly available on November 4, 2015 Title: Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials...

  12. Multilevel Monte Carlo simulation of Coulomb collisions

    SciTech Connect (OSTI)

    Rosin, M.S.; Ricketson, L.F.; Dimits, A.M.; Caflisch, R.E.; Cohen, B.I.

    2014-10-01

    We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ?, the computational cost of the method is O(?{sup ?2}) or O(?{sup ?2}(ln?){sup 2}), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(?{sup ?3}) for direct simulation Monte Carlo or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ?=10{sup ?5}. We discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.

  13. Quantum Monte Carlo methods for nuclear physics

    E-Print Network [OSTI]

    J. Carlson; S. Gandolfi; F. Pederiva; Steven C. Pieper; R. Schiavilla; K. E. Schmidt; R. B. Wiringa

    2015-04-29

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  14. Quantum Monte Carlo methods for nuclear physics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore »interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  15. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect (OSTI)

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  16. Nuclear Force from Monte Carlo Simulations of Lattice Quantum Chromodynamics

    E-Print Network [OSTI]

    S. Aoki; T. Hatsuda; N. Ishii

    2008-10-24

    The nuclear force acting between protons and neutrons is studied in the Monte Carlo simulations of the fundamental theory of the strong interaction, the quantum chromodynamics defined on the hypercubic space-time lattice. After a brief summary of the empirical nucleon-nucleon (NN) potentials which can fit the NN scattering experiments in high precision, we outline the basic formulation to derive the potential between the extended objects such as the nucleons composed of quarks. The equal-time Bethe-Salpeter amplitude is a key ingredient for defining the NN potential on the lattice. We show the results of the numerical simulations on a $32^4$ lattice with the lattice spacing $a \\simeq 0.137 $fm (lattice volume (4.4 fm)$^4$) in the quenched approximation. The calculation was carried out using the massively parallel computer Blue Gene/L at KEK. We found that the calculated NN potential at low energy has basic features expected from the empirical NN potentials; attraction at long and medium distances and the repulsive core at short distance. Various future directions along this line of research are also summarized.

  17. ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory

    E-Print Network [OSTI]

    Wenhui Mi; Xuecheng Shao; Chuanxun Su; Yuanyuan Zhou; Shoutao Zhang; Quan Li; Hui Wang; Lijun Zhang; Maosheng Miao; Yanchao Wang; Yanming Ma

    2015-07-28

    Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self-consistent method, a powerful scheme for energy minimization is introduced to solve the Euler--Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy-minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and Al$_{3}$Mg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations.

  18. ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory

    E-Print Network [OSTI]

    Mi, Wenhui; Sua, Chuanxun; Zhoua, Yuanyuan; Zhanga, Shoutao; Lia, Quan; Wanga, Hui; Zhang, Lijun; Miao, Maosheng; Wanga, Yanchao; Ma, Yanming

    2015-01-01

    Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self-consistent method, a powerful scheme for energy minimization is introduced to solve the Euler--Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy-minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and Al$_{3}$Mg. The test results show that our implementation can achieve ...

  19. Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature

    E-Print Network [OSTI]

    Dornheim, Tobias; Groth, Simon; Filinov, Alexey; Bonitz, Michael

    2015-01-01

    The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on accurate thermodynamic data for the UEG. Until recently, the only existing first-principle results had been obtained for $N=33$ electrons with restricted path integral Monte Carlo (RPIMC), for low to moderate density, $r_s = \\overline{r}/a_B \\gtrsim 1$. This data has been complemented by Configuration path integral Monte Carlo (CPIMC) simulations for $r_s \\leq 1$ that substantially deviate from RPIMC towards smaller $r_s$ and low temperature. In this work, we present results from an independent third method---the recently developed permutation blocking path integral Monte Carlo (PB-PIMC) approach [T. Dornheim \\textit{et al.}, NJP \\textbf{17}, 073017 (2015)] which we extend to the UEG. Interestingly, PB-PIMC allows us to perform simulations over the entire density range down to...

  20. CERN-TH.6275/91 Monte Carlo Event Generation

    E-Print Network [OSTI]

    Sjöstrand, Torbjörn

    CERN-TH.6275/91 Monte Carlo Event Generation for LHC T. Sj¨ostrand CERN -- Geneva Abstract The necessity of event generators for LHC physics studies is illustrated, and the Monte Carlo approach is outlined. A survey is presented of existing event generators, followed by a more detailed study

  1. RADIATIVE HEAT TRANSFER WITH QUASI-MONTE CARLO METHODS

    E-Print Network [OSTI]

    RADIATIVE HEAT TRANSFER WITH QUASI-MONTE CARLO METHODS A. Kersch1 W. Moroko2 A. Schuster1 1Siemens of Quasi-Monte Carlo to this problem. 1.1 Radiative Heat Transfer Reactors In the manufacturing of the problems which can be solved by such a simulation is high accuracy modeling of the radiative heat transfer

  2. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    Monte Carlo Methods for Uncertainty Quantification Mike Giles Mathematical Institute, University of Oxford ERCOFTAC course on Mathematical Methods and Tools in Uncertainty Management and Quantification Lecture 1: Introduction and Monte Carlo basics some model applications random number generation Monte

  3. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    Monte Carlo Methods for Uncertainty Quantification Mike Giles Mathematical Institute, University of Oxford ERCOFTAC course on Mathematical Methods and Tools in Uncertainty Management and Quantification: Introduction and Monte Carlo basics some model applications random number generation Monte Carlo estimation

  4. DFT study of the interaction between guanine and water A.K. Chandraa

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    . Uchimarua , Th. Zeegers-Huyskensb,* a Department of Physical Chemistry, National Institute of Materials(d,p) basis set. The results obtained with geometry optimization (FULL) made without any constraint rights reserved. Keywords: Geometry optimization; Density functional theory; Guanine­water complex 1

  5. Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

    SciTech Connect (OSTI)

    Urbatsch, T.J.

    1995-11-01

    If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors.

  6. Quantification of Uncertainties in Nuclear Density Functional theory

    E-Print Network [OSTI]

    N. Schunck; J. D. McDonnell; D. Higdon; J. Sarich; S. Wild

    2014-09-17

    Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global approach to nuclear structure that is applicable throughout the nuclear chart. In the past few years, a lot of effort has been devoted to setting up a general methodology to assess theoretical uncertainties in nuclear DFT calculations. In this paper, we summarize some of the recent progress in this direction. Most of the new material discussed here will be be published in separate articles.

  7. VOLUME 79, NUMBER 20 P H Y S I C A L R E V I E W L E T T E R S 17 NOVEMBER 1997 Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory

    E-Print Network [OSTI]

    Baer, Roi

    energy and Car-Parrinello approaches [1,2]. These methods are, however, capable of dealing with a limited functional theory (DFT) of the many-electron ground state energy has served as a basis for numerous large to contribute to these efforts by introducing a new analytical method to derive estimates for the range

  8. Controlling the Electronic Properties of Nanodiamonds Via Surface Chemical Functionalization: A DFT Study

    E-Print Network [OSTI]

    Brown, Noam

    2013-01-01

    The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond nanocrystal morphologies. The effects of chemical decoration on the size and nature of the HOMO-LUMO gap of the various systems considered are discussed in detail. We conclude that surface chemical functionalization has the potential to become an accessible route for controlling the electronic properties of nanodiamonds.

  9. Lattice field theory simulations of graphene

    E-Print Network [OSTI]

    Joaquín E. Drut; Timo A. Lähde

    2009-04-21

    We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods for the chiral condensate, which is the order parameter for the semimetal-insulator transition in graphene, induced by the Coulomb interaction between the massless electronic quasiparticles. The critical coupling and the associated exponents of this transition are determined by means of the logarithmic derivative of the chiral condensate and an equation-of-state analysis. A thorough discussion of finite-size effects is given, along with several tests of our calculational framework. These results strengthen the case for an insulating phase in suspended graphene, and indicate that the semimetal-insulator transition is likely to be of second order, though exhibiting neither classical critical exponents, nor the predicted phenomenon of Miransky scaling.

  10. Kinetic Monte Carlo simulations of nanocrystalline film deposition

    E-Print Network [OSTI]

    Ruan, Shiyun

    A full diffusion kinetic Monte Carlo algorithm is used to model nanocrystalline film deposition, and study the mechanisms of grain nucleation and microstructure formation in such films. The major finding of this work is ...

  11. Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons and Gamma Rays: Application to Thermal Neutron-Induced Fission Reactions on U-235 and Pu-239...

  12. A Monte Carlo tool for multi-node reliability evaluation 

    E-Print Network [OSTI]

    Thalasila, Chander Pravin

    1993-01-01

    -Area Reliability Program(NARP) is based on the random sampling of generator and transmission line status for each hour. Monte Carlo Approach for Estimating Contingency Statistics along with the Evaluation Subroutine(MACS-ES) advances the generation...

  13. A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory

    E-Print Network [OSTI]

    Arindam Bankura; Biswajit Santra; Robert A. DiStasio Jr.; Charles W. Swartz; Michael L. Klein; Xifan Wu

    2015-03-25

    In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \\textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange ($E_{\\rm xx}$) and non-local van der Waals (vdW) interactions effectively \\textit{weaken} the interactions between the Cl$^-$ ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the underlying molecular structures. In addition, these orbital energy levels were also significantly affected by the DFT functional employed for the electronic structure; as the fraction of $E_{\\rm xx}$ was increased, the gap between the highest occupied molecular orbital of Cl$^-$ and the valence band maximum of liquid water steadily increased towards the experimental value.

  14. Shift: A Massively Parallel Monte Carlo Radiation Transport Package

    SciTech Connect (OSTI)

    Pandya, Tara M [ORNL; Johnson, Seth R [ORNL; Davidson, Gregory G [ORNL; Evans, Thomas M [ORNL; Hamilton, Steven P [ORNL

    2015-01-01

    This paper discusses the massively-parallel Monte Carlo radiation transport package, Shift, de- veloped at Oak Ridge National Laboratory. It reviews the capabilities, implementation, and parallel performance of this code package. Scaling results demonstrate very good strong and weak scaling behavior of the implemented algorithms. Benchmark results from various reactor problems show that Shift results compare well to other contemporary Monte Carlo codes and experimental results.

  15. DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers

    SciTech Connect (OSTI)

    Shirani, Hossein; Jameh-Bozorghi, Saeed; Yousefi, Ali

    2015-01-22

    In this paper, electronic, structural, and properties of mono-, di-, tri-, and tetrafluorothiophenes and their radical cations are studied using the density functional theory and B3LYP method with 6-311++G** basis set. Also, the effects of the number and position of the substituent of fluorine atoms on the properties of the thiophene ring have been studied using optimized structures obtained for these molecules and their radical cations; vibrational frequencies, spin-density distribution, size and direction of the dipole moment vector, ionization potential, electric Polarizabilities, HOMO–LUMO gaps and NICS values of these compounds have been calculated and analyzed.

  16. Wide range equation of state for fluid hydrogen from density functional theory

    SciTech Connect (OSTI)

    Wang, Cong; Zhang, Ping [Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China) [Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

    2013-09-15

    Wide range equation of state (EOS) for liquid hydrogen is ultimately obtained by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free molecular dynamics simulations. Specially, the present introduction of short cutoff radius pseudopotentials enables the EOS to be available in the range from 9.82 × 10{sup ?4} to 1.347 × 10{sup 3} g/cm{sup 3} and up to 5 × 10{sup 7} K. By comprehensively comparing with various attainable experimental and theoretical data, we derive the conclusion that our DFT-EOS can be readily and reliably applied to hydrodynamic simulations of the inertial confinement fusion.

  17. Combinatorial density functional theory-based screening of surface alloys for the oxygen reduction reaction.

    SciTech Connect (OSTI)

    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.

  18. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium

    E-Print Network [OSTI]

    Shulenburger, Luke; Desjarlais, M P

    2015-01-01

    Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an oppor- tunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation. After removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  19. Effective scalar field theory for the electroweak phase transition

    E-Print Network [OSTI]

    Karsch, Frithjof; Patkós, András

    1994-01-01

    We investigate an effective model for the finite temperature restoration phase transition of the electroweak theory. It is obtained by dimensional reduction of the 3+1 dimensional full theory and by subsequent integration over all static gauge degrees of freedom. The resulting theory corresponds to a 3-dimensional O(4) ferromagnet containing cubic and quartic terms of the field in its potential function. Possible nonperturbative effects of a magnetic screening mass are parametrically included in the potential. We analyse the theory using mean field and numerical Monte Carlo (MC) simulation methods. At the value of the physical Higgs mass m_H=37~{\\rm GeV}, considered in the present investigation, we find a discontinuous symmetry restoring phase transition. We determine the critical temperature, order parameter jump, interface tension and latent heat characteristics of the transition. The Monte Carlo results indicate a somewhat weaker first order phase transition as compared to the mean field treatment, demonst...

  20. Experimental and DFT studies of initiation processes for butane isomerization over sulfated-zirconia catalysts

    SciTech Connect (OSTI)

    Hong, Z.; Watwe, R.M.; Natal-Santiago, M.A.; Hill, J.M.; Dumesic, J.A.; Fogash, K.B.; Kim, B.; Masqueda-Jimenez, B.I.

    1998-09-10

    Reaction kinetics studies were conducted of isobutane and n-butane isomerization at 423 K over sulfated-zirconia, with the butane feeds purified of olefins. Dihydrogen evolution was observed during butane isomerization over fresh catalysts, as well as over catalysts selectively poisoned by preadsorbed ammonia. Butane isomerization over sulfated-zirconia can be viewed as a surface chain reaction comprised of initiation, propagation, and termination steps. The primary initiation step in the absence of feed olefins is considered to be the dehydrogenation of butane over sulfated-zirconia, generating butenes which adsorb onto acid sites to form protonated olefinic species associated with the conjugate base form of the acid sites. Quantum-chemical calculations, employing density-functional theory, suggest that the dissociative adsorption of dihydrogen, isobutylene hydrogenation, and dissociative adsorption of isobutane are feasible over the sulfated-zirconia cluster, and these reactions take place over Zr-O sites.

  1. The theory of the scattering-induced feeding-in in bent crystals

    E-Print Network [OSTI]

    Valery M. Biryukov

    2001-10-15

    An analytical theory for the efficiency of scattering-induced transitions from a random to a channeled state (feed-in) in bent crystals is derived. The predictions from the theory are in good agreement with experiment and Monte Carlo simulations.

  2. Monte-Carlo study of the $??$ parameter

    E-Print Network [OSTI]

    J. -L. Alonso; Ph. Boucaud; A. J. van der Sijs

    1996-08-07

    We present results concerning a lattice study of the electroweak $\\rho$-parameter. We have used an SU(2)$\\times$U(1) symmetric chiral Yukawa model built with Zaragoza fermions. The decoupling of the species doublers in this model is verified numerically. We find that the numerical data for $\\Delta\\rho$ are well described by one-loop perturbation theory with the same finite volume and with the same finite cut-off. However, a finite cut-off can cause substantial deviations of $\\Delta\\rho$ from the standard value, even in infinite volume.

  3. A Monte Carlo generator of nucleon configurations in complex nuclei including Nucleon-Nucleon correlations

    E-Print Network [OSTI]

    M. Alvioli; H. -J. Drescher; M. Strikman

    2009-09-04

    We developed a Monte Carlo event generator for production of nucleon configurations in complex nuclei consistently including effects of Nucleon-Nucleon (NN) correlations. Our approach is based on the Metropolis search for configurations satisfying essential constraints imposed by short- and long-range NN correlations, guided by the findings of realistic calculations of one- and two-body densities for medium-heavy nuclei. The produced event generator can be used for Monte Carlo (MC) studies of pA and AA collisions. We perform several tests of consistency of the code and comparison with previous models, in the case of high energy proton-nucleus scattering on an event-by-event basis, using nucleus configurations produced by our code and Glauber multiple scattering theory both for the uncorrelated and the correlated configurations; fluctuations of the average number of collisions are shown to be affected considerably by the introduction of NN correlations in the target nucleus. We also use the generator to estimate maximal possible gluon nuclear shadowing in a simple geometric model.

  4. DFT modeling of adsorption onto uranium metal using large-scale parallel computing

    SciTech Connect (OSTI)

    Davis, N.; Rizwan, U.

    2013-07-01

    There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)

  5. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

    Andrea Zen; Ye Luo; Guglielmo Mazzola; Leonardo Guidoni; Sandro Sorella

    2015-04-21

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous Density Functional Theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab-initio simulations of complex chemical systems.

  6. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    E-Print Network [OSTI]

    Thomas, Robert E; Overy, Catherine; Knowles, Peter J; Alavi, Ali; Booth, George H

    2015-01-01

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first, and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality, and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where suf...

  7. DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries

    E-Print Network [OSTI]

    Thygesen, Kristian

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries J. M-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown

  8. Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): Extraction and DFT study

    SciTech Connect (OSTI)

    Makrlik, Emanuel; Toman, Petr; Vanura, Petr; Moyer, Bruce A

    2013-01-01

    From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I (aq) + 1 (org),1Cs+ (org) + I (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as logKex (1Cs+, I) = 2.1 0.1. Further, the stability constant of the 1Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 C: log borg (1Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1Cs+ was derived. In the resulting 1Cs+ complex, the central cation Cs+ is bound by eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation p interaction.

  9. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    SciTech Connect (OSTI)

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco

    2014-08-01

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ?). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H?O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  10. SCALE Sensitivity Calculations Using Contributon Theory

    SciTech Connect (OSTI)

    Rearden, Bradley T [ORNL] [ORNL; Perfetti, Chris [University of Michigan] [University of Michigan; Williams, Mark L [ORNL] [ORNL; Petrie Jr, Lester M [ORNL] [ORNL

    2010-01-01

    The SCALE TSUNAMI-3D sensitivity and uncertainty analysis sequence computes the sensitivity of k-eff to each constituent multigroup cross section using adjoint techniques with the KENO Monte Carlo codes. A new technique to simultaneously obtain the product of the forward and adjoint angular flux moments within a single Monte Carlo calculation has been developed and implemented in the SCALE TSUNAMI-3D analysis sequence. A new concept in Monte Carlo theory has been developed for this work, an eigenvalue contributon estimator, which is an extension of previously developed fixed-source contributon estimators. A contributon is a particle for which the forward solution is accumulated, and its importance to the response, which is equivalent to the adjoint solution, is simultaneously accumulated. Thus, the contributon is a particle coupled with its contribution to the response, in this case keff. As implemented in SCALE, the contributon provides the importance of a particle exiting at any energy or direction for each location, energy and direction at which the forward flux solution is sampled. Although currently implemented for eigenvalue calculations in multigroup mode in KENO, this technique is directly applicable to continuous-energy calculations for many other responses such as fixed-source sensitivity analysis and quantification of reactor kinetics parameters. This paper provides the physical bases of eigenvalue contributon theory, provides details of implementation into TSUNAMI-3D, and provides results of sample calculations.

  11. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect (OSTI)

    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.

  12. Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions

    E-Print Network [OSTI]

    Krishtal, Alisa; Genova, Alessandro; Pavanello, Michele

    2015-01-01

    Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.

  13. Graph Theory

    SciTech Connect (OSTI)

    Sanfilippo, Antonio P.

    2005-12-27

    Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.

  14. Kinetic Monte Carlo approach to modeling dislocation mobility

    E-Print Network [OSTI]

    Cai, Wei

    surface diffusion and growth processes [3], in which the energy barriers for the atomic mechanisms the evolution of a physical system through numerical sampling of (Markovian) sto- chastic processes. While the traditional Monte Carlo (MC) method is applied to sample systems in or close to the thermal equilibrium, k

  15. ENVIRONMENTAL MODELING: 1 APPLICATIONS: MONTE CARLO SENSITIVITY SIMULATIONS

    E-Print Network [OSTI]

    Dimov, Ivan

    SIMULATIONS TO THE PROBLEM OF AIR POLLUTION TRANSPORT 3 1.1 The Danish Eulerian Model #12;Chapter 1 APPLICATIONS: MONTE CARLO SENSITIVITY SIMULATIONS TO THE PROBLEM OF AIR POLLUTION of pollutants in a real-live scenario of air-pollution transport over Europe. First, the developed technique

  16. Path Integral Monte-Carlo Calculations for Relativistic Oscillator

    E-Print Network [OSTI]

    Alexandr Ivanov; Oleg Pavlovsky

    2014-11-11

    The problem of Relativistic Oscillator has been studied in the framework of Path Integral Monte-Carlo(PIMC) approach. Ultra-relativistic and non-relativistic limits have been discussed. We show that PIMC method can be effectively used for investigation of relativistic systems.

  17. Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes

    E-Print Network [OSTI]

    1 Monte Carlo Simulations of Thermal Conductivity in Nanoporous Si Membranes Stefanie Wolf1 transport in Si nanomeshes. Phonons are treated semiclassically as particles of specific energy and velocity, ii) the roughness amplitude of the pore surfaces on the thermal conductivity of the nanomeshes. We

  18. A Monte Carlo Approach for Football Play Generation Kennard Laviers

    E-Print Network [OSTI]

    Sukthankar, Gita Reese

    A Monte Carlo Approach for Football Play Generation Kennard Laviers School of EECS U. of Central, adversarial games and demonstrate its utility at gen- erating American football plays for Rush Football 2008. In football, like in many other multi-agent games, the actions of all of the agents are not equally crucial

  19. Evolutionary Monte Carlo for protein folding simulations Faming Lianga)

    E-Print Network [OSTI]

    Liang, Faming

    Evolutionary Monte Carlo for protein folding simulations Faming Lianga) Department of Statistics to simulations of protein folding on simple lattice models, and to finding the ground state of a protein. In all structures in protein folding. The numerical results show that it is drastically superior to other methods

  20. Particle Physics Phenomenology 1. Introduction and Monte Carlo techniques

    E-Print Network [OSTI]

    Sjöstrand, Torbjörn

    Particle Physics Phenomenology 1. Introduction and Monte Carlo techniques Torbj¨orn Sj: Introduction and MC techniques slide 2/81 #12;Course objectives Improve understanding of how physics at the LHC¨ostrand Department of Astronomy and Theoretical Physics Lund University S¨olvegatan 14A, SE-223 62 Lund, Sweden Lund

  1. Monte Carlo sampling from the quantum state space. II

    E-Print Network [OSTI]

    Yi-Lin Seah; Jiangwei Shang; Hui Khoon Ng; David John Nott; Berthold-Georg Englert

    2015-04-27

    High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local maxima or evaluating an integral over a region in the quantum state space are but two exemplary applications of many. These tasks can only be performed reliably and efficiently with Monte Carlo methods, which involve good samplings of the parameter space in accordance with the relevant target distribution. We show how the Markov-chain Monte Carlo method known as Hamiltonian Monte Carlo, or hybrid Monte Carlo, can be adapted to this context. It is applicable when an efficient parameterization of the state space is available. The resulting random walk is entirely inside the physical parameter space, and the Hamiltonian dynamics enable us to take big steps, thereby avoiding strong correlations between successive sample points while enjoying a high acceptance rate. We use examples of single and double qubit measurements for illustration.

  2. Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations

    E-Print Network [OSTI]

    Lisal, Martin

    and speed of sound for carbon dioxide (CO2) in the supercritical region, using the fluctuation method based properties of CO2 at supercritical conditions. The molecular simulation results are compared to an analytical on Monte Carlo simu- lations in the isothermal­isobaric ensemble. We model CO2 as a quadrupolar two

  3. Types of random numbers and Monte Carlo Methods Pseudorandom number generation

    E-Print Network [OSTI]

    Mascagni, Michael

    Types of random numbers and Monte Carlo Methods Pseudorandom number generation Quasirandom number generation Conclusions WE246: Random Number Generation A Practitioner's Overview Prof. Michael Mascagni #12;Types of random numbers and Monte Carlo Methods Pseudorandom number generation Quasirandom number

  4. Parallel algorithms for Monte Carlo particle transport simulation on exascale computing architectures

    E-Print Network [OSTI]

    Romano, Paul K. (Paul Kollath)

    2013-01-01

    Monte Carlo particle transport methods are being considered as a viable option for high-fidelity simulation of nuclear reactors. While Monte Carlo methods offer several potential advantages over deterministic methods, there ...

  5. Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals

    E-Print Network [OSTI]

    Volodymyr Sergiievskyi; Guillaume Jeanmairet; Maximilien Levesque; Daniel Borgis

    2015-09-04

    Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory (Classical DFT). Although functionals with empirical corrections can essentially improve the predictability of the methods, their universality is still a question. In our recent paper we connected the SFE calculation errors with the incorrect pressure in the Classical DFT and proposed the a posteriory correction to improve the results (J. Phys. Chem. Lett., 5, 1925-1942 ). This paper raised a discussion in the community. In particular, recently appeared a critical reply where pointed some thermodynamical inconsistencies of the derivations in our paper (J. Chem. Theory Comput., 11, 378-380). In the present work we re-derive the pressure correction in a more simple way and show that despite the inaccuracies during the derivation, the final form of the previously derived correction is correct. We also test the applicability of the proposed correction to the functionals which include a three- and many- body terms from the fundamental measure theory (FMT) for hard sphere fluid. We test all the functionals on a set of model systems and discuss the obtained results.

  6. Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

    SciTech Connect (OSTI)

    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.

  7. Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes

    E-Print Network [OSTI]

    Han, Li

    1 Hybrid Probabilistic Roadmap and Monte Carlo Methods for Biomolecule Conformational Changes Li Han 1 Keywords: Conformation space, conformational changes, Monte Carlo, probabilistic roadmaps. 1. In this work, we have developed a hybrid Probabilistic Roadmap and Monte Carlo planner for biomolecule

  8. GIAO-DFT Isotropic magnetic shielding constants and spin-spin coupling of tartaric acid in water solution

    E-Print Network [OSTI]

    Fideles, Bruna; Colherinhas, Guilherme

    2015-01-01

    We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61-221%). The solvent effects on the {\\sigma}(13C) [J(C-C)] values are in general small. More appreciable solvent effects can be seen on the {\\sigma}(17O) and J(C-O).

  9. Molecular physics and chemistry applications of quantum Monte Carlo

    SciTech Connect (OSTI)

    Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

    1985-09-01

    We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F , H2, N, and N2. Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs.

  10. Calculations of pair production by Monte Carlo methods

    SciTech Connect (OSTI)

    Bottcher, C.; Strayer, M.R.

    1991-01-01

    We describe some of the technical design issues associated with the production of particle-antiparticle pairs in very large accelerators. To answer these questions requires extensive calculation of Feynman diagrams, in effect multi-dimensional integrals, which we evaluate by Monte Carlo methods on a variety of supercomputers. We present some portable algorithms for generating random numbers on vector and parallel architecture machines. 12 refs., 14 figs.

  11. The hybrid Monte Carlo Algorithm and the chiral transition

    SciTech Connect (OSTI)

    Gupta, R.

    1987-01-01

    In this talk the author describes tests of the Hybrid Monte Carlo Algorithm for QCD done in collaboration with Greg Kilcup and Stephen Sharpe. We find that the acceptance in the glubal Metropolis step for Staggered fermions can be tuned and kept large without having to make the step-size prohibitively small. We present results for the finite temperature transition on 4/sup 4/ and 4 x 6/sup 3/ lattices using this algorithm.

  12. South El Monte, California: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page| Open Energy Information Serbia-Enhancing Capacity forSiliciumEnergy IncAshburnham,BoundChicagoEl Monte, California:

  13. Star products on graded manifolds and $?'$-corrections to double field theory

    E-Print Network [OSTI]

    Andreas Deser

    2015-11-12

    Originally proposed as an $O(d,d)$-invariant formulation of classical closed string theory, double field theory (DFT) offers a rich source of mathematical structures. Most prominently, its gauge algebra is determined by the so-called C-bracket, a generalization of the Courant bracket of generalized geometry, in the sense that it reduces to the latter by restricting the theory to solutions of a "strong constraint". Recently, infinitesimal deformations of these structures in the string sigma model coupling $\\alpha'$ were found. In this short contribution, we review constructing the Drinfel'd double of a Lie bialgebroid and offer how this can be applied to reproduce the C-bracket of DFT in terms of Poisson brackets. As a consequence, we are able to explain the $\\alpha'$-deformations via a graded version of the Moyal-Weyl product in a class of examples. We conclude with comments on the relation between $B$- and $\\beta$-transformations in generalized geometry and the Atiyah algebra on the Drinfel'd double.

  14. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the Fock matrix, Fast Fourier Transforms are used to tranform orbitals from the plane wave basis ( where the kinetic energy is most readily compted ) to real space (where the...

  15. Dynamics of observables and exactly solvable quantum problems: Using time-dependent density functional theory to control quantum systems

    E-Print Network [OSTI]

    Mehdi Farzanehpour; I. V. Tokatly

    2015-06-29

    We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schr\\"odinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum NOT gate.

  16. Report on International Collaboration Involving the FE Heater and HG-A Tests at Mont Terri

    SciTech Connect (OSTI)

    Houseworth, Jim; Rutqvist, Jonny; Asahina, Daisuke; Chen, Fei; Vilarrasa, Victor; Liu, Hui-Hai; Birkholzer, Jens

    2013-11-06

    Nuclear waste programs outside of the US have focused on different host rock types for geological disposal of high-level radioactive waste. Several countries, including France, Switzerland, Belgium, and Japan are exploring the possibility of waste disposal in shale and other clay-rich rock that fall within the general classification of argillaceous rock. This rock type is also of interest for the US program because the US has extensive sedimentary basins containing large deposits of argillaceous rock. LBNL, as part of the DOE-NE Used Fuel Disposition Campaign, is collaborating on some of the underground research laboratory (URL) activities at the Mont Terri URL near Saint-Ursanne, Switzerland. The Mont Terri project, which began in 1995, has developed a URL at a depth of about 300 m in a stiff clay formation called the Opalinus Clay. Our current collaboration efforts include two test modeling activities for the FE heater test and the HG-A leak-off test. This report documents results concerning our current modeling of these field tests. The overall objectives of these activities include an improved understanding of and advanced relevant modeling capabilities for EDZ evolution in clay repositories and the associated coupled processes, and to develop a technical basis for the maximum allowable temperature for a clay repository. The R&D activities documented in this report are part of the work package of natural system evaluation and tool development that directly supports the following Used Fuel Disposition Campaign (UFDC) objectives: ? Develop a fundamental understanding of disposal-system performance in a range of environments for potential wastes that could arise from future nuclear-fuel-cycle alternatives through theory, simulation, testing, and experimentation. ? Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel-cycle alternatives, evolving from generic models to more robust models of performance assessment. For the purpose of validating modeling capabilities for thermal-hydro-mechanical (THM) processes, we developed a suite of simulation models for the planned full-scale FE Experiment to be conducted in the Mont Terri URL, including a full three-dimensional model that will be used for direct comparison to experimental data once available. We performed for the first time a THM analysis involving the Barcelona Basic Model (BBM) in a full three-dimensional field setting for modeling the geomechanical behavior of the buffer material and its interaction with the argillaceous host rock. We have simulated a well defined benchmark that will be used for codeto- code verification against modeling results from other international modeling teams. The analysis highlights the complex coupled geomechanical behavior in the buffer and its interaction with the surrounding rock and the importance of a well characterized buffer material in terms of THM properties. A new geomechanical fracture-damage model, TOUGH-RBSN, was applied to investigate damage behavior in the ongoing HG-A test at Mont Terri URL. Two model modifications have been implemented so that the Rigid-Body-Spring-Network (RBSN) model can be used for analysis of fracturing around the HG-A microtunnel. These modifications are (1) a methodology to compute fracture generation under compressive stress conditions and (2) a method to represent anisotropic elastic and strength properties. The method for computing fracture generation under compressive load produces results that roughly follow trends expected for homogeneous and layered systems. Anisotropic properties for the bulk rock were represented in the RBSN model using layered heterogeneity and gave bulk material responses in line with expectations. These model improvements were implemented for an initial model of fracture damage at the HG-A test. While the HG-A test model results show some similarities with the test observations, differences between the model results and observations remain.

  17. FZ2MC: A Tool for Monte Carlo Transport Code Geometry Manipulation

    SciTech Connect (OSTI)

    Hackel, B M; Nielsen Jr., D E; Procassini, R J

    2009-02-25

    The process of creating and validating combinatorial geometry representations of complex systems for use in Monte Carlo transport simulations can be both time consuming and error prone. To simplify this process, a tool has been developed which employs extensions of the Form-Z commercial solid modeling tool. The resultant FZ2MC (Form-Z to Monte Carlo) tool permits users to create, modify and validate Monte Carlo geometry and material composition input data. Plugin modules that export this data to an input file, as well as parse data from existing input files, have been developed for several Monte Carlo codes. The FZ2MC tool is envisioned as a 'universal' tool for the manipulation of Monte Carlo geometry and material data. To this end, collaboration on the development of plug-in modules for additional Monte Carlo codes is desired.

  18. Properties of reactive oxygen species by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo

    2014-07-07

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N{sup 3} ? N{sup 4}, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  19. The Dyson-Schwinger equation of a link variable in lattice Landau gauge theory

    E-Print Network [OSTI]

    Andre Sternbeck; Martin Schaden; Valentin Mader

    2015-05-11

    We derive the Dyson-Schwinger equation of a link variable in SU(n) lattice gauge theory in minimal Landau gauge and confront it with Monte-Carlo data for the different terms. Preliminary results for the lattice analog of the Kugo-Ojima confinement criterion is also shown.

  20. Global neutrino parameter estimation using Markov Chain Monte Carlo

    E-Print Network [OSTI]

    Steen Hannestad

    2007-10-10

    We present a Markov Chain Monte Carlo global analysis of neutrino parameters using both cosmological and experimental data. Results are presented for the combination of all presently available data from oscillation experiments, cosmology, and neutrinoless double beta decay. In addition we explicitly study the interplay between cosmological, tritium decay and neutrinoless double beta decay data in determining the neutrino mass parameters. We furthermore discuss how the inference of non-neutrino cosmological parameters can benefit from future neutrino mass experiments such as the KATRIN tritium decay experiment or neutrinoless double beta decay experiments.

  1. Quantitative Monte Carlo-based holmium-166 SPECT reconstruction

    SciTech Connect (OSTI)

    Elschot, Mattijs; Smits, Maarten L. J.; Nijsen, Johannes F. W.; Lam, Marnix G. E. H.; Zonnenberg, Bernard A.; Bosch, Maurice A. A. J. van den; Jong, Hugo W. A. M. de [Department of Radiology and Nuclear Medicine, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands); Viergever, Max A. [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)] [Image Sciences Institute, University Medical Center Utrecht, Heidelberglaan 100, 3584 CX Utrecht (Netherlands)

    2013-11-15

    Purpose: Quantitative imaging of the radionuclide distribution is of increasing interest for microsphere radioembolization (RE) of liver malignancies, to aid treatment planning and dosimetry. For this purpose, holmium-166 ({sup 166}Ho) microspheres have been developed, which can be visualized with a gamma camera. The objective of this work is to develop and evaluate a new reconstruction method for quantitative {sup 166}Ho SPECT, including Monte Carlo-based modeling of photon contributions from the full energy spectrum.Methods: A fast Monte Carlo (MC) simulator was developed for simulation of {sup 166}Ho projection images and incorporated in a statistical reconstruction algorithm (SPECT-fMC). Photon scatter and attenuation for all photons sampled from the full {sup 166}Ho energy spectrum were modeled during reconstruction by Monte Carlo simulations. The energy- and distance-dependent collimator-detector response was modeled using precalculated convolution kernels. Phantom experiments were performed to quantitatively evaluate image contrast, image noise, count errors, and activity recovery coefficients (ARCs) of SPECT-fMC in comparison with those of an energy window-based method for correction of down-scattered high-energy photons (SPECT-DSW) and a previously presented hybrid method that combines MC simulation of photopeak scatter with energy window-based estimation of down-scattered high-energy contributions (SPECT-ppMC+DSW). Additionally, the impact of SPECT-fMC on whole-body recovered activities (A{sup est}) and estimated radiation absorbed doses was evaluated using clinical SPECT data of six {sup 166}Ho RE patients.Results: At the same noise level, SPECT-fMC images showed substantially higher contrast than SPECT-DSW and SPECT-ppMC+DSW in spheres ?17 mm in diameter. The count error was reduced from 29% (SPECT-DSW) and 25% (SPECT-ppMC+DSW) to 12% (SPECT-fMC). ARCs in five spherical volumes of 1.96–106.21 ml were improved from 32%–63% (SPECT-DSW) and 50%–80% (SPECT-ppMC+DSW) to 76%–103% (SPECT-fMC). Furthermore, SPECT-fMC recovered whole-body activities were most accurate (A{sup est}= 1.06 × A ? 5.90 MBq, R{sup 2}= 0.97) and SPECT-fMC tumor absorbed doses were significantly higher than with SPECT-DSW (p = 0.031) and SPECT-ppMC+DSW (p = 0.031).Conclusions: The quantitative accuracy of {sup 166}Ho SPECT is improved by Monte Carlo-based modeling of the image degrading factors. Consequently, the proposed reconstruction method enables accurate estimation of the radiation absorbed dose in clinical practice.

  2. Quantum Monte Carlo Simulation of Overpressurized Liquid {sup 4}He

    SciTech Connect (OSTI)

    Vranjes, L.; Boronat, J.; Casulleras, J.; Cazorla, C.

    2005-09-30

    A diffusion Monte Carlo simulation of superfluid {sup 4}He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ({approx}25 bar), the liquid enters the overpressurized phase in a metastable state. In this regime, we report results of the equation of state and the pressure dependence of the static structure factor, the condensate fraction, and the excited-state energy corresponding to the roton. Along this large pressure range, both the condensate fraction and the roton energy decrease but do not become zero. The roton energies obtained are compared with recent experimental data in the overpressurized regime.

  3. Markov Chain Monte Carlo Method without Detailed Balance

    E-Print Network [OSTI]

    Hidemaro Suwa; Synge Todo

    2010-10-13

    We present a specific algorithm that generally satisfies the balance condition without imposing the detailed balance in the Markov chain Monte Carlo. In our algorithm, the average rejection rate is minimized, and even reduced to zero in many relevant cases. The absence of the detailed balance also introduces a net stochastic flow in a configuration space, which further boosts up the convergence. We demonstrate that the autocorrelation time of the Potts model becomes more than 6 times shorter than that by the conventional Metropolis algorithm. Based on the same concept, a bounce-free worm algorithm for generic quantum spin models is formulated as well.

  4. Validation of Phonon Physics in the CDMS Detector Monte Carlo

    SciTech Connect (OSTI)

    McCarthy, K.A.; Leman, S.W.; Anderson, A.J.; /MIT; Brandt, D.; /SLAC; Brink, P.L.; Cabrera, B.; Cherry, M.; /Stanford U.; Do Couto E Silva, E.; /SLAC; Cushman, P.; /Minnesota U.; Doughty, T.; /UC, Berkeley; Figueroa-Feliciano, E.; /MIT; Kim, P.; /SLAC; Mirabolfathi, N.; /UC, Berkeley; Novak, L.; /Stanford U.; Partridge, R.; /SLAC; Pyle, M.; /Stanford U.; Reisetter, A.; /Minnesota U. /St. Olaf Coll.; Resch, R.; /SLAC; Sadoulet, B.; Serfass, B.; Sundqvist, K.M.; /UC, Berkeley /Stanford U.

    2012-06-06

    The SuperCDMS collaboration is a dark matter search effort aimed at detecting the scattering of WIMP dark matter from nuclei in cryogenic germanium targets. The CDMS Detector Monte Carlo (CDMS-DMC) is a simulation tool aimed at achieving a deeper understanding of the performance of the SuperCDMS detectors and aiding the dark matter search analysis. We present results from validation of the phonon physics described in the CDMS-DMC and outline work towards utilizing it in future WIMP search analyses.

  5. Monte Carlo Tools for charged Higgs boson production

    E-Print Network [OSTI]

    K. Kovarik

    2014-12-18

    In this short review we discuss two implementations of the charged Higgs boson production process in association with a top quark in Monte Carlo event generators at next-to-leading order in QCD. We introduce the MC@NLO and the POWHEG method of matching next-to-leading order matrix elements with parton showers and compare both methods analyzing the charged Higgs boson production process in association with a top quark. We shortly discuss the case of a light charged Higgs boson where the associated charged Higgs production interferes with the charged Higgs production via t tbar-production and subsequent decay of the top quark.

  6. Multicanonical Hybrid Monte Carlo: Boosting Simulations of Compact QED

    E-Print Network [OSTI]

    G. Arnold; Th. Lippert; K. Schilling

    1998-09-21

    We demonstrate that substantial progress can be achieved in the study of the phase structure of 4-dimensional compact QED by a joint use of hybrid Monte Carlo and multicanonical algorithms, through an efficient parallel implementation. This is borne out by the observation of considerable speedup of tunnelling between the metastable states, close to the phase transition, on the Wilson line. We estimate that the creation of adequate samples (with order 100 flip-flops) becomes a matter of half a year's runtime at 2 Gflops sustained performance for lattices of size up to 24^4.

  7. Semianalytic Monte Carlo calculation of reflected and transmitted radiance in a plane parallel atmosphere 

    E-Print Network [OSTI]

    Moffitt, John Russell

    1972-01-01

    for finite atmospheres with phase functions ranging from isotropic to the extremely anisotropic nimbo- stratus model. The main advantages of the Monte Carlo method were illustrated. One such advantage is that parameters, such as the single scattering... as an isotropic one. Another is that a single "computer run" can produce radiance values for a large number of ground albedos for any reasonable number of detectors placed at any desired depth in the atmosphere. 2. The Monte Carlo Method Monte Carlo, in all...

  8. Quantum Monte Carlo calculations of spectroscopic overlaps in $A \\leq 7$ nuclei

    E-Print Network [OSTI]

    I. Brida; Steven C. Pieper; R. B. Wiringa

    2011-06-15

    We present Green's function Monte Carlo calculations of spectroscopic overlaps for $A \\leq 7$ nuclei. The realistic Argonne v18 two-nucleon and Illinois-7 three-nucleon interactions are used to generate the nuclear states. The overlap matrix elements are extrapolated from mixed estimates between variational Monte Carlo and Green's function Monte Carlo wave functions. The overlap functions are used to obtain spectroscopic factors and asymptotic normalization coefficients, and they can serve as an input for low-energy reaction calculations.

  9. Four-quark energies in SU(2) lattice Monte Carlo using a tetrahedral geometry

    E-Print Network [OSTI]

    A. M. Green; J. Lukkarinen; P. Pennanen; C. Michael; S. Furui

    1994-12-05

    This contribution -- a continuation of earlier work -- reports on recent developments in the calculation and understanding of 4-quark energies generated using lattice Monte Carlo techniques.

  10. MOCABA: a general Monte Carlo-Bayes procedure for improved predictions of integral functions of nuclear data

    E-Print Network [OSTI]

    Axel Hoefer; Oliver Buss; Maik Hennebach; Michael Schmid; Dieter Porsch

    2014-11-12

    MOCABA is a combination of Monte Carlo sampling and Bayesian updating algorithms for the prediction of integral functions of nuclear data, such as reactor power distributions or neutron multiplication factors. Similarly to the established Generalized Linear Least Squares (GLLS) methodology, MOCABA offers the capability to utilize integral experimental data to reduce the prior uncertainty of integral observables. The MOCABA approach, however, does not involve any series expansions and, therefore, does not suffer from the breakdown of first-order perturbation theory for large nuclear data uncertainties. This is related to the fact that, in contrast to the GLLS method, the updating mechanism within MOCABA is applied directly to the integral observables without having to "adjust" any nuclear data. A central part of MOCABA is the nuclear data Monte Carlo program NUDUNA, which performs random sampling of nuclear data evaluations according to their covariance information and converts them into libraries for transport code systems like MCNP or SCALE. What is special about MOCABA is that it can be applied to any integral function of nuclear data, and any integral measurement can be taken into account to improve the prediction of an integral observable of interest. In this paper we present two example applications of the MOCABA framework: the prediction of the neutron multiplication factor of a water-moderated PWR fuel assembly based on 21 criticality safety benchmark experiments and the prediction of the power distribution within a toy model reactor containing 100 fuel assemblies.

  11. Monte Carlo determination of the low-energy constants of a spin-(1/2) Heisenberg model with spatial anisotropy

    SciTech Connect (OSTI)

    Jiang, F.-J.; Nyfeler, M.; Kaempfer, F.

    2009-07-15

    Motivated by the possible mechanism for the pinning of the electronic liquid crystal direction in YBa{sub 2}Cu{sub 3}O{sub 6.45} as proposed by Pardini et al. [Phys. Rev. B 78, 024439 (2008)], we use the first-principles Monte Carlo method to study the spin-(1/2) Heisenberg model with antiferromagnetic couplings J{sub 1} and J{sub 2} on the square lattice. In particular, the low-energy constants spin stiffness {rho}{sub s}, staggered magnetization M{sub s}, and spin wave velocity c are determined by fitting the Monte Carlo data to the predictions of magnon chiral perturbation theory. Further, the spin stiffnesses {rho}{sub s1} and {rho}{sub s2} as a function of the ratio J{sub 2}/J{sub 1} of the couplings are investigated in detail. Although we find a good agreement between our results with those obtained by the series expansion method in the weakly anisotropic regime, for strong anisotropy we observe discrepancies.

  12. Monte Carlo model for electron degradation in methane

    E-Print Network [OSTI]

    Bhardwaj, Anil

    2015-01-01

    We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the model.model.Yield spectra, which provides information about the number of inelastic events that have taken place in each energy bin, is used to calculate the yield (or population) of various inelastic processes. The numerical yield spectra, obtained from the Monte Carlo simulations, is represented analytically, thus generating the Analytical Yield Spectra (AYS). AYS is employed to obtain the mean energy per ion pair and efficiencies of various inelastic processes.Mean energy per ion pair for neutral CH4 is found to be 26 (27.8) eV at 10 (0.1) keV. Efficiency calculation showed that ionization is the dominant process at energies >50 eV, for which more than 50% of the incident electron energy is used. Above 25 eV, dissociation has an efficiency of 27%. Below 10 eV, vibrational e...

  13. Quantum Monte Carlo calculations of $A=9,10$ nuclei

    E-Print Network [OSTI]

    Steven C. Pieper; K. Varga; R. B. Wiringa

    2002-06-24

    We report on quantum Monte Carlo calculations of the ground and low-lying excited states of $A=9,10$ nuclei using realistic Hamiltonians containing the Argonne $v_{18}$ two-nucleon potential alone or with one of several three-nucleon potentials, including Urbana IX and three of the new Illinois models. The calculations begin with correlated many-body wave functions that have an $\\alpha$-like core and multiple p-shell nucleons, $LS$-coupled to the appropriate $(J^{\\pi};T)$ quantum numbers for the state of interest. After optimization, these variational trial functions are used as input to a Green's function Monte Carlo calculation of the energy, using a constrained path algorithm. We find that the Hamiltonians that include Illinois three-nucleon potentials reproduce ten states in $^9$Li, $^9$Be, $^{10}$Be, and $^{10}$B with an rms deviation as little as 900 keV. In particular, we obtain the correct 3$^+$ ground state for $^{10}$B, whereas the Argonne $v_{18}$ alone or with Urbana IX predicts a 1$^+$ ground state. In addition, we calculate isovector and isotensor energy differences, electromagnetic moments, and one- and two-body density distributions.

  14. Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

    SciTech Connect (OSTI)

    Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

    2012-01-01

    Simulations of displacement cascade annealing were carried out using object kinetic Monte Carlo based on an extensive MD database including various primary knock-on atom energies and directions. The sensitivity of the results to a broad range of material and model parameters was examined. The diffusion mechanism of interstitial clusters has been identified to have the most significant impact on the fraction of stable interstitials that escape the cascade region. The maximum level of recombination was observed for the limiting case in which all interstitial clusters exhibit 3D random walk diffusion. The OKMC model was parameterized using two alternative sets of defect migration and binding energies, one from ab initio calculations and the second from an empirical potential. The two sets of data predict essentially the same fraction of surviving defects but different times associated with the defect escape processes. This study provides a comprehensive picture of the first phase of long-term defect evolution in bcc iron and generates information that can be used as input data for mean field rate theory (MFRT) to predict the microstructure evolution of materials under irradiation. In addition, the limitations of the current OKMC model are discussed and a potential way to overcome these limitations is outlined.

  15. Generating relevant kinetic Monte Carlo catalogs using temperature accelerated dynamics with control over the accuracy

    SciTech Connect (OSTI)

    Chatterjee, Abhijit [Los Alamos National Laboratory; Voter, Arthur [Los Alamos National Laboratory

    2009-01-01

    We develop a variation of the temperature accelerated dynamics (TAD) method, called the p-TAD method, that efficiently generates an on-the-fly kinetic Monte Carlo (KMC) process catalog with control over the accuracy of the catalog. It is assumed that transition state theory is valid. The p-TAD method guarantees that processes relevant at the timescales of interest to the simulation are present in the catalog with a chosen confidence. A confidence measure associated with the process catalog is derived. The dynamics is then studied using the process catalog with the KMC method. Effective accuracy of a p-TAD calculation is derived when a KMC catalog is reused for conditions different from those the catalog was originally generated for. Different KMC catalog generation strategies that exploit the features of the p-TAD method and ensure higher accuracy and/or computational efficiency are presented. The accuracy and the computational requirements of the p-TAD method are assessed. Comparisons to the original TAD method are made. As an example, we study dynamics in sub-monolayer Ag/Cu(110) at the time scale of seconds using the p-TAD method. It is demonstrated that the p-TAD method overcomes several challenges plaguing the conventional KMC method.

  16. Thermodynamics and quark susceptibilities: a Monte-Carlo approach to the PNJL model

    E-Print Network [OSTI]

    M. Cristoforetti; T. Hell; B. Klein; W. Weise

    2010-02-11

    The Monte-Carlo method is applied to the Polyakov-loop extended Nambu--Jona-Lasinio (PNJL) model. This leads beyond the saddle-point approximation in a mean-field calculation and introduces fluctuations around the mean fields. We study the impact of fluctuations on the thermodynamics of the model, both in the case of pure gauge theory and including two quark flavors. In the two-flavor case, we calculate the second-order Taylor expansion coefficients of the thermodynamic grand canonical partition function with respect to the quark chemical potential and present a comparison with extrapolations from lattice QCD. We show that the introduction of fluctuations produces only small changes in the behavior of the order parameters for chiral symmetry restoration and the deconfinement transition. On the other hand, we find that fluctuations are necessary in order to reproduce lattice data for the flavor non-diagonal quark susceptibilities. Of particular importance are pion fields, the contribution of which is strictly zero in the saddle point approximation.

  17. Accelerating Markov chain Monte Carlo simulation by differential evolution with self-adaptive randomized subspace sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A; Hyman, James M; Robinson, Bruce A; Higdon, Dave; Ter Braak, Cajo J F; Diks, Cees G H

    2008-01-01

    Markov chain Monte Carlo (MCMC) methods have found widespread use in many fields of study to estimate the average properties of complex systems, and for posterior inference in a Bayesian framework. Existing theory and experiments prove convergence of well constructed MCMC schemes to the appropriate limiting distribution under a variety of different conditions. In practice, however this convergence is often observed to be disturbingly slow. This is frequently caused by an inappropriate selection of the proposal distribution used to generate trial moves in the Markov Chain. Here we show that significant improvements to the efficiency of MCMC simulation can be made by using a self-adaptive Differential Evolution learning strategy within a population-based evolutionary framework. This scheme, entitled DiffeRential Evolution Adaptive Metropolis or DREAM, runs multiple different chains simultaneously for global exploration, and automatically tunes the scale and orientation of the proposal distribution in randomized subspaces during the search. Ergodicity of the algorithm is proved, and various examples involving nonlinearity, high-dimensionality, and multimodality show that DREAM is generally superior to other adaptive MCMC sampling approaches. The DREAM scheme significantly enhances the applicability of MCMC simulation to complex, multi-modal search problems.

  18. X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan

    SciTech Connect (OSTI)

    Tezcan, H.; Tokay, N.; Alpaslan, G.; Erdönmez, A.

    2013-12-15

    The crystal structure of 1-(4-bromophenyl)-3,5-diphenylformazan was determined by X-ray single crystal diffraction technique. The crystals are orthorhombic, a = 23.0788(9), b = 7.9606(3), c = 18.6340(12) Å, Z = 8, sp. gr. Pbca, R{sub 1} = 0.074. The structure was also examined using the density-functional theory. Its structure stability, and frontier molecular orbital components were discussed and the results were compared with X-ray and spectral results. The maximum absorbtion peaks of the UV-vis spectrum of the compound have been calculated using the time-dependent density-functional theory. It was found a good agreement between the calculated and experimental maximum absorption wavelength.

  19. Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data

    SciTech Connect (OSTI)

    Zourari, K.; Peppa, V.; Papagiannis, P.; Ballester, Facundo; Siebert, Frank-André

    2014-04-15

    Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 20–1090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (20–1090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [“Diagnostic x-ray shielding design based on an empirical model of photon attenuation,” Health Phys. 44, 507–517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [“Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities,” Med. Phys. 34, 1398–1404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions: The data of this work allow for the accurate calculation of structural shielding thickness, taking into account the spectral variation with shield thickness, and broad beam conditions, in a realistic geometry. The simplicity of calculations also obviates the need for the use of crude transmission data estimates such as the half and tenth value layer indices. Although this study was primarily designed for brachytherapy, results might also be useful for radiology and nuclear medicine facility design, provided broad beam conditions apply.

  20. Zinc surface complexes on birnessite: A density functional theory study

    SciTech Connect (OSTI)

    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.

  1. Population Monte Carlo algorithms Yukito Iba The Institute of Statistical Mathematics

    E-Print Network [OSTI]

    Iba, Yukito

    279 ¤ Population Monte Carlo algorithms Yukito Iba The Institute of Statistical Mathematics iba algorithm Summary We give a cross-disciplinary survey on "population" Monte Carlo algorithms. In these algorithms, a set of "walkers" or "particles" is used as a representation of a high-dimensional vector

  2. MONTE CARLO SIMULATION METHOD By Ronald R. Charpentier and Timothy R. Klett

    E-Print Network [OSTI]

    Laughlin, Robert B.

    EMCEE and Emc2 are Monte-Carlo simulation programs for assessing undiscovered conventional oil and gasChapter MC MONTE CARLO SIMULATION METHOD By Ronald R. Charpentier and Timothy R. Klett in U in the toolbar to return. U.S. GEOLOGICAL SURVEY WORLD PETROLEUM ASSESSMENT 2000-- DESCRIPTION AND RESULTS U

  3. Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B. Militzer and D. M. Ceperley

    E-Print Network [OSTI]

    Militzer, Burkhard

    Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B. Militzer and D. M. Ceperley-Champaign, Urbana, IL 61801 (January 21, 2000) Restricted path integral Monte Carlo simulations have been used#11;ects and the dependence on the time step of the path integral. Further, we compare the results

  4. Author's personal copy Monte Carlo methods for design and analysis of radiation detectors

    E-Print Network [OSTI]

    Shultis, J. Kenneth

    Author's personal copy Monte Carlo methods for design and analysis of radiation detectors William L Radiation detectors Inverse problems Detector design a b s t r a c t An overview of Monte Carlo as a practical method for designing and analyzing radiation detectors is provided. The emphasis is on detectors

  5. Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions

    E-Print Network [OSTI]

    Anderson, James B.

    Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions Shannon D and understanding the behavior of gas phase chemical reaction systems. This Monte Carlo method, originated by Bird. Extension to chemical reactions offers a powerful tool for treating reaction systems with nonthermal

  6. THEORETICAL STUDY OF MULTILAYER LUMINESCENT SOLAR CONCENTRATORS USING A MONTE CARLO APPROACH

    E-Print Network [OSTI]

    cost is subject to highly volatile market. Solar concentrators usually make use of mobile mirrors ableTHEORETICAL STUDY OF MULTILAYER LUMINESCENT SOLAR CONCENTRATORS USING A MONTE CARLO APPROACH a theoretical study of luminescent solar concentrators (LSCs) based on a ray-tracing technique with a Monte

  7. Communication: Monte Carlo calculation of the exchange energy Roi Baer and Daniel Neuhauser

    E-Print Network [OSTI]

    Baer, Roi

    Communication: Monte Carlo calculation of the exchange energy Roi Baer and Daniel Neuhauser subject to AIP license or copyright; see http://jcp.aip.org/about/rights_and_permissions #12;THE JOURNAL OF CHEMICAL PHYSICS 137, 051103 (2012) Communication: Monte Carlo calculation of the exchange energy Roi Baer1

  8. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    Carlo Mike Giles (Oxford) Monte Carlo methods May 30­31, 2013 2 / 33 SDEs in Finance In computational finance, stochastic differential equations are used to model the behaviour of stocks interest rates exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte Carlo

  9. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    Carlo Mike Giles (Oxford) Monte Carlo methods May 30­31, 2013 2 / 33 #12;SDEs in Finance In computational finance, stochastic differential equations are used to model the behaviour of stocks interest rates exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte

  10. An Energy Localization Principle and its Application to Fast Kinetic Monte Carlo Simulation of Heteroepitaxial

    E-Print Network [OSTI]

    Schulze, Tim

    An Energy Localization Principle and its Application to Fast Kinetic Monte Carlo Simulation of Michigan, Ann Arbor, MI 48109-1109 Abstract Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations

  11. Kinetic Monte Carlo simulations of the response of carbon nanotubes to electron irradiation

    E-Print Network [OSTI]

    Krasheninnikov, Arkady V.

    Kinetic Monte Carlo simulations of the response of carbon nanotubes to electron irradiation J of Technology, Finland (Dated: January 12, 2007) Irradiation is increasingly used nowadays to tailor of nanotubes to irradiation is still lacking, we have implemented the kinetic Monte Carlo method with Bortz

  12. A New Monte Carlo Simulation Method for Tolerance Analysis of Kinematically Constrained Assemblies

    E-Print Network [OSTI]

    A New Monte Carlo Simulation Method for Tolerance Analysis of Kinematically Constrained Assemblies Abstract A generalized Monte Carlo simulation method is presented for tolerance analysis of mechanical assemblies with small kinematic adjustments. This is a new tool for assembly tolerance analysis based

  13. Hybrid Probabilistic RoadMap -Monte Carlo Motion Planning for Closed Chain Systems with

    E-Print Network [OSTI]

    Han, Li

    Hybrid Probabilistic RoadMap - Monte Carlo Motion Planning for Closed Chain Systems with Spherical@clarku.edu Abstract-- In this paper we propose a hybrid Probabilistic RoadMap - Monte Carlo (PRM-MC) motion planner and connect a large number of robot configurations in order to build a roadmap that reflects the properties

  14. Continuous Contour Monte Carlo for Marginal Density Estimation With an Application to a

    E-Print Network [OSTI]

    Liang, Faming

    ; Gelman and Meng 1998), reverse logistic regression (Geyer 1994), marginal likelihood (Chib 1995; Chib; Reversible jump Markov chain Monte Carlo; Stochastic approximation; Wang-Landau algorithm. 1. INTRODUCTION;Continuous Contour Monte Carlo 609 variety of approaches including reversible jump MCMC (Green 1995; Green

  15. Block theory Fusion systems

    E-Print Network [OSTI]

    Block theory Fusion systems Results Block theory and fusion systems Benjamin Sambale Jena 02. 05. 2011 Benjamin Sambale Block theory and fusion systems #12;Block theory Fusion systems Results Blocks closed field of characteristic p. Benjamin Sambale Block theory and fusion systems #12;Block theory

  16. Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

    SciTech Connect (OSTI)

    Motamarri, P. [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Nowak, M.R. [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)] [Department of Electrical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Leiter, K.; Knap, J. [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States)] [U.S. Army Research Labs, Aberdeen Proving Ground, Aberdeen, MD 21001 (United States); Gavini, V., E-mail: vikramg@umich.edu [Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)

    2013-11-15

    We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors.

  17. Monte Carlo Simulation of Dense Polymer Melts Using Event Chain Algorithms

    E-Print Network [OSTI]

    Tobias Alexander Kampmann; Horst-Holger Boltz; Jan Kierfeld

    2015-07-23

    We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also allow for an efficient preparation of initial configurations in polymer melts. We parallelize the event chain Monte Carlo algorithm to further increase simulation speeds and suggest additional local topology-changing moves ("swap" moves) to accelerate equilibration. By comparison with other Monte Carlo and molecular dynamics simulations, we verify that the event chain algorithm reproduces the correct equilibrium behavior of polymer chains in the melt. By comparing intrapolymer diffusion time scales, we show that event chain Monte Carlo algorithms can achieve simulation speeds comparable to optimized molecular dynamics simulations. The event chain Monte Carlo algorithm exhibits Rouse dynamics on short time scales. In the absence of swap moves, we find reptation dynamics on intermediate time scales for long chains.

  18. Monte Carlo Simulation Tool Installation and Operation Guide

    SciTech Connect (OSTI)

    Aguayo Navarrete, Estanislao; Ankney, Austin S.; Berguson, Timothy J.; Kouzes, Richard T.; Orrell, John L.; Troy, Meredith D.; Wiseman, Clinton G.

    2013-09-02

    This document provides information on software and procedures for Monte Carlo simulations based on the Geant4 toolkit, the ROOT data analysis software and the CRY cosmic ray library. These tools have been chosen for its application to shield design and activation studies as part of the simulation task for the Majorana Collaboration. This document includes instructions for installation, operation and modification of the simulation code in a high cyber-security computing environment, such as the Pacific Northwest National Laboratory network. It is intended as a living document, and will be periodically updated. It is a starting point for information collection by an experimenter, and is not the definitive source. Users should consult with one of the authors for guidance on how to find the most current information for their needs.

  19. Improved version of the PHOBOS Glauber Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Loizides, C.; Nagle, J.; Steinberg, P.

    2015-09-01

    “Glauber” models are used to calculate geometric quantities in the initial state of heavy ion collisions, such as impact parameter, number of participating nucleons and initial eccentricity. Experimental heavy-ion collaborations, in particular at RHIC and LHC, use Glauber Model calculations for various geometric observables for determination of the collision centrality. In this document, we describe the assumptions inherent to the approach, and provide an updated implementation (v2) of the Monte Carlo based Glauber Model calculation, which originally was used by the PHOBOS collaboration. The main improvement w.r.t. the earlier version (v1) (Alver et al. 2008) is the inclusion of Tritium,more »Helium-3, and Uranium, as well as the treatment of deformed nuclei and Glauber–Gribov fluctuations of the proton in p +A collisions. A users’ guide (updated to reflect changes in v2) is provided for running various calculations.« less

  20. The Quantum Energy Density: Improved Efficiency for Quantum Monte Carlo

    E-Print Network [OSTI]

    Krogel, Jaron T; 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, defined 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 differences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more efficiently 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.

  1. Strain in the mesoscale kinetic Monte Carlo model for sintering

    E-Print Network [OSTI]

    Bjørk, R; Tikare, V; Olevsky, E; Pryds, N

    2014-01-01

    Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either grain or pore sites. The algorithm used to simulate densification by vacancy annihilation removes an isolated pore site at a grain boundary and collapses a column of sites extending from the vacancy to the surface of sintering compact, through the center of mass of the nearest grain. Using this algorithm, the existing published kMC models are shown to produce anisotropic strains for homogeneous powder compacts with aspect ratios different from unity. It is shown that the line direction biases shrinkage strains in proportion the compact dimension aspect ratios. A new algorithm that corrects this bias in strains is proposed; the direction for collapsing the column is determined by choosing a random sample face and subsequently a random point on that face as the end point for...

  2. Quantum Monte Carlo simulation of spin-polarized H

    SciTech Connect (OSTI)

    Markic, L. Vranjes; Boronat, J.; Casulleras, J.

    2007-02-01

    The ground-state properties of spin polarized hydrogen H{down_arrow} are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H{down_arrow}-H{down_arrow} interatomic potential we have studied its gas phase, from the very dilute regime until densities above its freezing point. At very small densities, the equation of state of the gas is very well described in terms of the gas parameter {rho}a{sup 3}, with a the s-wave scattering length. The solid phase has also been studied up to high pressures. The gas-solid phase transition occurs at a pressure of 173 bar, a much higher value than suggested by previous approximate descriptions.

  3. Improving multivariate Horner schemes with Monte Carlo tree search

    E-Print Network [OSTI]

    J. Kuipers; J. A. M. Vermaseren; A. Plaat; H. J. van den Herik

    2012-07-30

    Optimizing the cost of evaluating a polynomial is a classic problem in computer science. For polynomials in one variable, Horner's method provides a scheme for producing a computationally efficient form. For multivariate polynomials it is possible to generalize Horner's method, but this leaves freedom in the order of the variables. Traditionally, greedy schemes like most-occurring variable first are used. This simple textbook algorithm has given remarkably efficient results. Finding better algorithms has proved difficult. In trying to improve upon the greedy scheme we have implemented Monte Carlo tree search, a recent search method from the field of artificial intelligence. This results in better Horner schemes and reduces the cost of evaluating polynomials, sometimes by factors up to two.

  4. Lifting -- A Nonreversible Markov Chain Monte Carlo Algorithm

    E-Print Network [OSTI]

    Vucelja, Marija

    2015-01-01

    Markov Chain Monte Carlo algorithms are invaluable numerical tools for exploring stationary properties of physical systems -- in particular when direct sampling is not feasible. They are widely used in many areas of physics and other sciences. Most common implementations are done with reversible Markov chains -- Markov chains that obey detailed balance. Reversible Markov chains are sufficient in order for the physical system to relax to equilibrium, but it is not necessary. Here we review several works that use "lifted" or nonreversible Markov chains, which violate detailed balance, yet still converge to the correct stationary distribution (they obey the global balance condition). In certain cases, the acceleration is a square root improvement at most, to the conventional reversible Markov chains. We introduce the problem in a way that makes it accessible to non-specialists. We illustrate the method on several representative examples (sampling on a ring, sampling on a torus, an Ising model on a complete graph...

  5. SU-E-T-188: Film Dosimetry Verification of Monte Carlo Generated Electron Treatment Plans

    SciTech Connect (OSTI)

    Enright, S; Asprinio, A; Lu, L

    2014-06-01

    Purpose: The purpose of this study was to compare dose distributions from film measurements to Monte Carlo generated electron treatment plans. Irradiation with electrons offers the advantages of dose uniformity in the target volume and of minimizing the dose to deeper healthy tissue. Using the Monte Carlo algorithm will improve dose accuracy in regions with heterogeneities and irregular surfaces. Methods: Dose distributions from GafChromic{sup ™} EBT3 films were compared to dose distributions from the Electron Monte Carlo algorithm in the Eclipse{sup ™} radiotherapy treatment planning system. These measurements were obtained for 6MeV, 9MeV and 12MeV electrons at two depths. All phantoms studied were imported into Eclipse by CT scan. A 1 cm thick solid water template with holes for bonelike and lung-like plugs was used. Different configurations were used with the different plugs inserted into the holes. Configurations with solid-water plugs stacked on top of one another were also used to create an irregular surface. Results: The dose distributions measured from the film agreed with those from the Electron Monte Carlo treatment plan. Accuracy of Electron Monte Carlo algorithm was also compared to that of Pencil Beam. Dose distributions from Monte Carlo had much higher pass rates than distributions from Pencil Beam when compared to the film. The pass rate for Monte Carlo was in the 80%–99% range, where the pass rate for Pencil Beam was as low as 10.76%. Conclusion: The dose distribution from Monte Carlo agreed with the measured dose from the film. When compared to the Pencil Beam algorithm, pass rates for Monte Carlo were much higher. Monte Carlo should be used over Pencil Beam for regions with heterogeneities and irregular surfaces.

  6. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    E-Print Network [OSTI]

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

  7. On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures

    E-Print Network [OSTI]

    Biswajit Santra; Ji?í Klimeš; Alexandre Tkatchenko; Dario Alfè; Ben Slater; Angelos Michaelides; Roberto Car; Matthias Scheffler

    2014-08-14

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

  8. On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures

    E-Print Network [OSTI]

    Santra, Biswajit; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2013-01-01

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive proper...

  9. Chromospheric activity of ROSAT discovered weaklined T Tauri stars D. Montes 1;2 , L.W. Ramsey 1

    E-Print Network [OSTI]

    Complutense de Madrid, Universidad

    Chromospheric activity of ROSAT discovered weak­lined T Tauri stars D. Montes 1;2 , L.W. Ramsey 1 1 are available (see Feigelson et al. 1994; Welty 1995; Welty & Ramsey 1995, 1998; Poncet et al. 1998; Montes

  10. Polarized light propagation in highly scattering turbid media with a distribution of the particle size: a Monte Carlo study 

    E-Print Network [OSTI]

    Koh, Wonshill

    2013-02-22

    The light propagation in highly scattering turbid media composed of the particles with different size distribution is studied using a Monte Carlo simulation model implemented in Standard C. Monte Carlo method has been widely utilized to study...

  11. Automatic Generation of a JET 3D Neutronics Model from CAD Geometry Data for Monte Carlo Calculations

    E-Print Network [OSTI]

    Automatic Generation of a JET 3D Neutronics Model from CAD Geometry Data for Monte Carlo Calculations

  12. Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms Jaegil Kim,* John E. Straub, and Thomas Keyes

    E-Print Network [OSTI]

    Straub, John E.

    Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms Jaegil Kim,* John E. Straub. A novel molecular dynamics algorithm (STMD) applicable to complex systems and a Monte Carlo algorithmRevLett.97.050601 PACS numbers: 05.10.ÿa, 02.70.Rr, 87.18.Bb The Wang-Landau (WL) Monte Carlo (MC) algorithm

  13. Using Stochastic Discounted Cash Flow and Real Option Monte Carlo Simulation to Analyse the Impacts of Contingent Taxes on

    E-Print Network [OSTI]

    Using Stochastic Discounted Cash Flow and Real Option Monte Carlo Simulation to Analyse the Impacts in the presence of a windfall profits tax. Real options Monte Carlo simulation is used to characterise from the project. The results highlight that Monte Carlo simulation paired with the real option

  14. Study of the effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

    E-Print Network [OSTI]

    Sattar, Abdul; Yasmeen, Sumaira; Javed, Hafsa; Latif, Hamid; Mahmood, Hasan; Iqbal, Azmat; Usman, Arslan; Akhtar, Majid Niaz; Khan, Salman Naeem; Dousti, M R

    2015-01-01

    First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even-odd oscillation is observed which is consistent with the previously reported results. A lower conductance was observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.

  15. Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

    SciTech Connect (OSTI)

    Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.; Rudin, Sven P.; Batista, Enrique R.; Burrell, Anthony K.

    2012-11-26

    A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the ?, ?, and ? phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the ? and ? phases, but neither approach does particularly well for the high pressure ? phase.

  16. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    SciTech Connect (OSTI)

    Drosg, M.

    2011-12-13

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of {sup 3}He(n,n){sup 3}He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data due to the inclusion of the missing outgoing self-attenuation that amounts to up to 15%.

  17. A study of the contrast of a submerged disc using Monte Carlo techniques 

    E-Print Network [OSTI]

    Hagan, Donald Frank

    1980-01-01

    in the simulation of lioht interactions within the Earth's ocean system. Using the Monte Carlo computer program the contrast of a Secchi disc and its ocean background was calculated. A Secchi disc 1s a horizontal disc in the ocean that is v1ewed from the surface... of samples which requires more computation time. Before the advent of high speed computers, the Monte Carlo Method was generally useless because of the massive amount of computation it required. The Monte Carlo Method is fairly simple in application...

  18. Auxiliary Field Diffusion Monte Carlo calculation of nuclei with A<40 with tensor interactions

    E-Print Network [OSTI]

    S. Gandolfi; F. Pederiva; S. Fantoni; K. E. Schmidt

    2007-04-13

    We calculate the ground-state energy of 4He, 8He, 16O, and 40Ca using the auxiliary field diffusion Monte Carlo method in the fixed phase approximation and the Argonne v6' interaction which includes a tensor force. Comparison of our light nuclei results to those of Green's function Monte Carlo calculations shows the accuracy of our method for both open and closed shell nuclei. We also apply it to 16O and 40Ca to show that quantum Monte Carlo methods are now applicable to larger nuclei.

  19. 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 variationmore »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.« less

  20. Thermally-assisted-occupation density functional theory with generalized-gradient approximations

    SciTech Connect (OSTI)

    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.

  1. Mixing of equations of state for xenon-deuterium using density functional theory

    SciTech Connect (OSTI)

    Magyar, Rudolph J.; Mattsson, Thomas R. [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2013-03-15

    We report on a theoretical study of equation of state (EOS) properties of fluid and dense plasma mixtures of xenon and deuterium to explore and illustrate the basic physics of the mixing of a light element with a heavy element. Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena, for example inertial confinement fusion and strong shock waves. While the EOS is often tabulated for separate species, the equation of state for arbitrary mixtures is generally not available, requiring properties of the mixture to be approximated by combining physical properties of the pure systems. Density functional theory (DFT) at elevated-temperature is used to assess the thermodynamics of the xenon-deuterium mixture at different mass ratios. The DFT simulations are unbiased as to elemental species and therefore provide comparable accuracy when describing total energies, pressures, and other physical properties of mixtures as they do for pure systems. The study focuses on addressing the accuracy of different mixing rules in the temperature range 1000-40 000 K for pressures between 100 and 600 GPa (1-6 Mbar), thus, including the challenging warm dense matter regime of the phase diagram. We find that a mix rule taking into account pressure equilibration between the two species performs very well over the investigated range.

  2. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    SciTech Connect (OSTI)

    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.

  3. Near Surface Stoichiometry in UO 2 : 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

    2015-01-01

    The mechanisms of oxygen stoichiometry variation in UO2at 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 UO2near 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 UO2have 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 bymore »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 UO2prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

  4. Data for "Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures"

    E-Print Network [OSTI]

    Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H.; Lopez Rios, P.; Pickard, Chris J.; Needs, R. J.

    2015-07-08

    result in a real-valued wave function, compared them with the DFT energy obtained using a fine k-point grid, and we picked the twist angle which minimized this difference. The twist angles and energies are listed in the file. - / / /Calcs/hydrogen... reasons. - / / /twist/E_SJDMC_dt0.dat Human-readable text file containing the zero-timestep extrapolation of the DMC energy and its errorbar for each twist. - / / /twist/hydrogen.castep CASTEP output files detailing the generation of the DFT orbitals...

  5. Electromagnetic Theory 1 /56 Electromagnetic Theory

    E-Print Network [OSTI]

    Bicknell, Geoff

    Electromagnetic Theory 1 /56 Electromagnetic Theory Summary: · Maxwell's equations · EM Potentials · Equations of motion of particles in electromagnetic fields · Green's functions · Lienard-Weichert potentials · Spectral distribution of electromagnetic energy from an arbitrarily moving charge #12;Electromagnetic

  6. Composite Photon Theory Versus Elementary Photon Theory

    E-Print Network [OSTI]

    Walton A. Perkins

    2015-03-02

    The purpose of this paper is to show that the composite photon theory measures up well against the Standard Model's elementary photon theory. This is done by comparing the two theories area by area. Although the predictions of quantum electrodynamics are in excellent agreement with experiment (as in the anomalous magnetic moment of the electron), there are some problems, such as the difficulty in describing the electromagnetic field with the four-component vector potential because the photon has only two polarization states. In most areas the two theories give similar results, so it is impossible to rule out the composite photon theory. Pryce's arguments in 1938 against a composite photon theory are shown to be invalid or irrelevant. Recently, it has been realized that in the composite theory the antiphoton does not interact with matter because it is formed of a neutrino and an antineutrino with the wrong helicity. This leads to experimental tests that can determine which theory is correct.

  7. Fundamental measure theory for the electric double layer: implications for blue-energy harvesting and water desalination

    E-Print Network [OSTI]

    Andreas Härtel; Mathijs Janssen; Sela Samin; René van Roij

    2015-03-06

    Capacitive mixing (CAPMIX) and capacitive deionization (CDI) are promising candidates for harvesting clean, renewable energy and for the energy efficient production of potable water, respectively. Both CAPMIX and CDI involve water-immersed porous carbon (supercapacitors) electrodes at voltages of the order of hundreds of millivolts, such that counter-ionic packing is important for the electric double layer (EDL) which forms near the surface of these porous materials. Thus, we propose a density functional theory (DFT) to model the EDL, where the White-Bear mark II fundamental measure theory functional is combined with a mean-field Coulombic and a mean spherical approximation-type correction to describe the interplay between dense packing and electrostatics, in good agreement with molecular dynamics simulations. We discuss the concentration-dependent potential rise due to changes in the chemical potential in capacitors in the context of an over-ideal theoretical description and its impact on energy harvesting and water desalination. Compared to less elaborate mean-field models our DFT calculations reveal a higher work output for blue-energy cycles and a higher energy demand for desalination cycles.

  8. Monte Carlo Study of Strongly-Interacting Degenerate Fermions: a Model for Voltage-Biased Bilayer Graphene

    E-Print Network [OSTI]

    Wes Armour; Simon Hands; Costas Strouthos

    2013-02-07

    We formulate a model of N_f=4 flavors of relativistic fermion in 2+1d in the presence of a chemical potential mu coupled to two flavor doublets with opposite sign, akin to isopsin chemical potential in QCD. This is argued to be an effective theory for low energy electronic excitations in bilayer graphene, in which an applied voltage between the layers ensures equal populations of particles on one layer and holes on the other. The model is then reformulated on a spacetime lattice using staggered fermions, and in the absence of a sign problem, simulated using an orthodox hybrid Monte Carlo algorithm. With the coupling strength chosen to be close to a quantum critical point believed to exist for N_ftheory, while the conventional chiral condensate is strongly suppressed. The corresponding ground state is speculated to be a strongly-correlated degenerate fermion system, with a remnant Fermi surface distorted by a superfluid excitonic condensate. The model thus shows qualitatively different behaviour to any model with mu=/=0 previously studied by lattice simulation.

  9. Classical trajectory Monte Carlo model calculations for the antiproton-induced ionization of atomic hydrogen at low impact energy

    E-Print Network [OSTI]

    Sarkadi, L

    2015-01-01

    The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The results of the calculations are compared with the predictions of quantum mechanical descriptions: The semi-classical time-dependent close-coupling theory, the fully quantal, time-independent close-coupling theory, and the continuum-distorted-wave-eikonal-initial-state model. In the analysis particular emphasis was put on the role of the nucleus-nucleus (NN) interaction played in the ionization process. For low-energy electron ejection CTMC predicts a large NN interaction effect on FDCS, in agreement with the quantum mechanical descriptions. By examining individual particle trajectories it was found that the relative motion between the electron and the nuclei is coupled very weakly with that between the nuclei, consequently the two motions can be treated independently. A simple ...

  10. Sandia Energy - Theory & Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Theory & Modeling Home Transportation Energy Predictive Simulation of Engines Combustion Chemistry Theory & Modeling Theory & ModelingAshley Otero2015-10-28T02:44:07+00:00 The CRF...

  11. Approximate Information Theory

    E-Print Network [OSTI]

    Penny, Will

    Approximate Inference Will Penny Information Theory Information Entropy Kullback-Liebler Divergence Approximate Inference Will Penny 31st March 2011 #12;Approximate Inference Will Penny Information Theory Will Penny Information Theory Information Entropy Kullback-Liebler Divergence Gaussians Asymmetry

  12. LATTICE GAUGE THEORY 1 Lattice Gauge Theory

    E-Print Network [OSTI]

    Creutz, Michael

    a crucial tool for the quantum field the- orist. Applied to the formalism of lattice gauge theory, numerical simulations are providing fundamental quantitative information about the interactions of quarksLATTICE GAUGE THEORY 1 Lattice Gauge Theory Michael Creutz Supercomputers have recently become

  13. Monte Carlo simulation of the terrestrial hydrogen exosphere

    SciTech Connect (OSTI)

    Hodges, R.R. Jr. [Univ. of Texas, Dallas, TX (United States)

    1994-12-01

    Methods for Monte Carlo simulation of planetary exospheres have evolved from early work on the lunar atmosphere, where the regolith surface provides a well defined exobase. A major limitation of the successor simulations of the exospheres of Earth and Venus is the use of an exobase surface as an artifice to separate the collisional processes of the thermosphere from a collisionles exosphere. In this paper a new generalized approach to exosphere simulation is described, wherein the exobase is replaced by a barometric depletion of the major constitents of the thermosphere. Exospheric atoms in the thermosphere-exosphere transition region, and in the outer exosphere as well, travel in ballistic trajectories that are interrupted by collisons with the background gas, and by charge exchange interactions with ionospheric particles. The modified simulator has been applied to the terrestrial hydrogen exosphere problem, using velocity dependent differential cross sections to provide statistically correct collisional scattering in H-O and H-H(+) interactions. Global models are presented for both solstice and equinox over the effective solar cycle range of the F{sub 10.7} index (80 to 230). Simulation results show significant differences with previous terrestrial exosphere models, as well as with the H distributions of the MSIS-86 thermosphere model.

  14. Performance of three-photon PET imaging: Monte Carlo simulations

    E-Print Network [OSTI]

    Kacperski, K; Kacperski, Krzysztof; Spyrou, Nicholas M.

    2005-01-01

    We have recently introduced the idea of making use of three-photon positron annihilations in positron emission tomography. In this paper the basic characteristics of the three-gamma imaging in PET are studied by means of Monte Carlo simulations and analytical computations. Two typical configurations of human and small animal scanners are considered. Three-photon imaging requires high energy resolution detectors. Parameters currently attainable by CdZnTe semiconductor detectors, the technology of choice for the future development of radiation imaging, are assumed. Spatial resolution is calculated as a function of detector energy resolution and size, position in the field of view, scanner size, and the energies of the three gamma annihilation photons. Possible ways to improve the spatial resolution obtained for nominal parameters: 1.5 cm and 3.2 mm FWHM for human and small animal scanners, respectively, are indicated. Counting rates of true and random three-photon events for typical human and small animal scann...

  15. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore »as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

  16. High order Chin actions in path integral Monte Carlo

    SciTech Connect (OSTI)

    Sakkos, K.; Casulleras, J.; Boronat, J.

    2009-05-28

    High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrary to the Takahashi-Imada action, which is accurate to the fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth-order error coefficients are finely tunable. By optimizing two free parameters entering in the new action, we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced and the efficiency improvement with respect to the primitive approximation is approximately a factor of 10. The Chin action is tested in a one-dimensional harmonic oscillator, a H{sub 2} drop, and bulk liquid {sup 4}He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid {sup 4}He.

  17. Monte Carlo sampling from the quantum state space. I

    E-Print Network [OSTI]

    Jiangwei Shang; Yi-Lin Seah; Hui Khoon Ng; David John Nott; Berthold-Georg Englert

    2015-04-27

    High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local maxima or evaluating an integral over a region in the quantum state space are but two exemplary applications of many. These tasks can only be performed reliably and efficiently with Monte Carlo methods, which involve good samplings of the parameter space in accordance with the relevant target distribution. We show how the standard strategies of rejection sampling, importance sampling, and Markov-chain sampling can be adapted to this context, where the samples must obey the constraints imposed by the positivity of the statistical operator. For a comparison of these sampling methods, we generate sample points in the probability space for two-qubit states probed with a tomographically incomplete measurement, and then use the sample for the calculation of the size and credibility of the recently-introduced optimal error regions [see New J. Phys. 15 (2013) 123026]. Another illustration is the computation of the fractional volume of separable two-qubit states.

  18. Ensemble bayesian model averaging using markov chain Monte Carlo sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A; Diks, Cees G H; Clark, Martyn P

    2008-01-01

    Bayesian model averaging (BMA) has recently been proposed as a statistical method to calibrate forecast ensembles from numerical weather models. Successful implementation of BMA however, requires accurate estimates of the weights and variances of the individual competing models in the ensemble. In their seminal paper (Raftery etal. Mon Weather Rev 133: 1155-1174, 2(05)) has recommended the Expectation-Maximization (EM) algorithm for BMA model training, even though global convergence of this algorithm cannot be guaranteed. In this paper, we compare the performance of the EM algorithm and the recently developed Differential Evolution Adaptive Metropolis (DREAM) Markov Chain Monte Carlo (MCMC) algorithm for estimating the BMA weights and variances. Simulation experiments using 48-hour ensemble data of surface temperature and multi-model stream-flow forecasts show that both methods produce similar results, and that their performance is unaffected by the length of the training data set. However, MCMC simulation with DREAM is capable of efficiently handling a wide variety of BMA predictive distributions, and provides useful information about the uncertainty associated with the estimated BMA weights and variances.

  19. Monte Carlo Simulations of Lattice Models for Single Polymer Systems

    E-Print Network [OSTI]

    Hsiao-Ping Hsu

    2015-03-03

    Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length $N \\sim {\\cal O}(10^4)$. Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between $2$ and $\\sqrt{10}$, we investigate the conformations of polymer chains described by self-avoiding walks (SAWs) on the simple cubic lattice, and by random walks (RWs) and non-reversible random walks (NRRWs) in the absence of excluded volume (EV) interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.

  20. A review of Monte Carlo simulations of polymers with PERM

    E-Print Network [OSTI]

    Hsiao-Ping Hsu; Peter Grassberger

    2011-07-06

    In this review, we describe applications of the pruned-enriched Rosenbluth method (PERM), a sequential Monte Carlo algorithm with resampling, to various problems in polymer physics. PERM produces samples according to any given prescribed weight distribution, by growing configurations step by step with controlled bias, and correcting "bad" configurations by "population control". The latter is implemented, in contrast to other population based algorithms like e.g. genetic algorithms, by depth-first recursion which avoids storing all members of the population at the same time in computer memory. The problems we discuss all concern single polymers (with one exception), but under various conditions: Homopolymers in good solvents and at the $\\Theta$ point, semi-stiff polymers, polymers in confining geometries, stretched polymers undergoing a forced globule-linear transition, star polymers, bottle brushes, lattice animals as a model for randomly branched polymers, DNA melting, and finally -- as the only system at low temperatures, lattice heteropolymers as simple models for protein folding. PERM is for some of these problems the method of choice, but it can also fail. We discuss how to recognize when a result is reliable, and we discuss also some types of bias that can be crucial in guiding the growth into the right directions.

  1. Beyond Gauge Theories

    E-Print Network [OSTI]

    John H. Schwarz

    1998-09-01

    Superstring theory, and a recent extension called M theory, are leading candidates for a quantum theory that unifies gravity with the other forces. As such, they are certainly not ordinary quantum field theories. However, recent duality conjectures suggest that a more complete definition of these theories can be provided by the large N limits of suitably chosen U(N) gauge theories associated to the asymptotic boundary of spacetime.

  2. Quantum Optimal Control Theory

    E-Print Network [OSTI]

    G. H. Gadiyar

    1994-05-10

    The possibility of control of phenomena at microscopic level compatible with quantum mechanics and quantum field theory is outlined. The theory could be used in nanotechnology.

  3. MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS

    E-Print Network [OSTI]

    MARKOV CHAIN MONTE CARLO FOR AUTOMATED TRACKING OF GENEALOGY IN MICROSCOPY VIDEOS KATHLEEN CHAMPION of the nuclei in the images and their genealogies. Evan Tice '09 has already developed some code that aims

  4. Parallel Markov Chain Monte Carlo Methods for Large Scale Statistical Inverse Problems 

    E-Print Network [OSTI]

    Wang, Kainan

    2014-04-18

    but also the uncertainty of these estimations. Markov chain Monte Carlo (MCMC) is a useful technique to sample the posterior distribution and information can be extracted from the sampled ensemble. However, MCMC is very expensive to compute, especially...

  5. Exponentially-convergent Monte Carlo for the One-dimensional Transport Equation 

    E-Print Network [OSTI]

    Peterson, Jacob Ross

    2014-04-23

    singular problems. Computational results are presented demonstrating the efficacy of the new approach. We tested our ECMC algorithm against standard Monte Carlo and found the ECMC method to be generally much more efficient. For a manufacture solution...

  6. Improvements and applications of the Uniform Fission Site method in Monte Carlo

    E-Print Network [OSTI]

    Hunter, Jessica Lynn

    2014-01-01

    Monte Carlo methods for reactor analysis have been in development with the eventual goal of full-core analysis. To attain results with reasonable uncertainties, large computational resources are needed. Variance reduction ...

  7. APR1400 LBLOCA uncertainty quantification by Monte Carlo method and comparison with Wilks' formula

    SciTech Connect (OSTI)

    Hwang, M.; Bae, S.; Chung, B. D. [Korea Atomic Energy Research Inst., 150 Dukjin-dong, Yuseong-gu, Daejeon (Korea, Republic of)

    2012-07-01

    An analysis of the uncertainty quantification for the PWR LBLOCA by the Monte Carlo calculation has been performed and compared with the tolerance level determined by Wilks' formula. The uncertainty range and distribution of each input parameter associated with the LBLOCA accident were determined by the PIRT results from the BEMUSE project. The Monte-Carlo method shows that the 95. percentile PCT value can be obtained reliably with a 95% confidence level using the Wilks' formula. The extra margin by the Wilks' formula over the true 95. percentile PCT by the Monte-Carlo method was rather large. Even using the 3 rd order formula, the calculated value using the Wilks' formula is nearly 100 K over the true value. It is shown that, with the ever increasing computational capability, the Monte-Carlo method is accessible for the nuclear power plant safety analysis within a realistic time frame. (authors)

  8. Computational methods for efficient nuclear data management in Monte Carlo neutron transport simulations

    E-Print Network [OSTI]

    Walsh, Jonathan A. (Jonathan Alan)

    2014-01-01

    This thesis presents the development and analysis of computational methods for efficiently accessing and utilizing nuclear data in Monte Carlo neutron transport code simulations. Using the OpenMC code, profiling studies ...

  9. The theoretical development of a new high speed solution for Monte Carlo radiation transport computations 

    E-Print Network [OSTI]

    Pasciak, Alexander Samuel

    2007-04-25

    Advancements in parallel and cluster computing have made many complex Monte Carlo simulations possible in the past several years. Unfortunately, cluster computers are large, expensive, and still not fast enough to make the ...

  10. Monte Carlo simulation model for electromagnetic scattering from vegetation and inversion of vegetation parameters

    E-Print Network [OSTI]

    Wang, Li-Fang, Ph. D. Massachusetts Institute of Technology

    2007-01-01

    In this thesis research, a coherent scattering model for microwave remote sensing of vegetation canopy is developed on the basis of Monte Carlo simulations. An accurate model of vegetation structure is essential for the ...

  11. Direct Monte Carlo simulation of chemical reaction systems: Dissociation and recombination

    E-Print Network [OSTI]

    Anderson, James B.

    Direct Monte Carlo simulation of chemical reaction systems: Dissociation and recombination Shannon Carlo simulations of a chemical reaction system with bimolecular and termolecular dissociation­8 to be well suited for treating chemical reaction systems with nonequilibrium distributions, coupled gas

  12. Matrix Elements with Vetoes in the CASCADE Monte Carlo Event Generator

    E-Print Network [OSTI]

    Michal Deak; Francesco Hautmann; Hannes Jung; Krzysztof Kutak

    2012-06-08

    We illustrate a study based on a veto technique to match parton showers and matrix elements in the Cascade Monte Carlo event generator, and present a numerical application to gluon matrix elements for jet production.

  13. Shifting Preferences and Time-Varying Parameters in Demand Analysis: A Monte Carlo Study

    E-Print Network [OSTI]

    Kanyama, Isaac Kalonda

    2011-05-31

    Using Monte Carlo experiments, I address two issues in demand analysis. The first relates to the performance of local flexible functional forms in recovering the time-varying elasticities of a true model, and in correctly identifying goods...

  14. Monte Carlo and thermal hydraulic coupling using low-order nonlinear diffusion acceleration

    E-Print Network [OSTI]

    Herman, Bryan R. (Bryan Robert)

    2014-01-01

    Monte Carlo (MC) methods for reactor analysis are most often employed as a benchmark tool for other transport and diffusion methods. In this work, we identify and resolve a few of the issues associated with using MC as a ...

  15. Show me the way to Monte Carlo: density-based trajectory Steven Strachan1

    E-Print Network [OSTI]

    Murray-Smith, Roderick

    with a combination of Global Positioning System data, a music player, inertial sen- sing, magnetic bearing data, magnetic bearing data and Monte Carlo samp- ling and modulates a listener's music in order to guide them

  16. On-the-fly Doppler broadening using multipole representation for Monte Carlo simulations on heterogeneous clusters

    E-Print Network [OSTI]

    Xu, Sheng, S.M. Massachusetts Institute of Technology

    2013-01-01

    In order to use Monte Carlo methods for reactor simulations beyond benchmark activities, the traditional way of preparing and using nuclear cross sections needs to be changed, since large datasets of cross sections at many ...

  17. Protein folding and phylogenetic tree reconstruction using stochastic approximation Monte Carlo 

    E-Print Network [OSTI]

    Cheon, Sooyoung

    2007-09-17

    Recently, the stochastic approximation Monte Carlo algorithm has been proposed by Liang et al. (2005) as a general-purpose stochastic optimization and simulation algorithm. An annealing version of this algorithm was developed for real small protein...

  18. Simulation and Analysis of a Tissue Equivalent Proportional Counter Using the Monte Carlo Transport Code FLUKA 

    E-Print Network [OSTI]

    Northum, Jeremy Dell

    2011-08-08

    The purpose of this study was to determine how well the Monte Carlo transport code FLUKA can simulate a tissue-equivalent proportional counter (TEPC) and produce the expected delta ray events when exposed to high energy ...

  19. Quadratic Diffusion Monte-Carlo Algorithms for Solving Atomic Many-Body Problems 

    E-Print Network [OSTI]

    Chin, Siu A.

    1990-01-01

    The diffusion Monte Carlo algorithm with and without importance sampling is analyzed in terms of the algorithm's underlying transfer matrix. The crucial role played by the Langevin algorithm in the importance-sampling ...

  20. Fourth-order diffusion Monte Carlo algorithms for solving quantum many-body problems 

    E-Print Network [OSTI]

    Forbert, HA; Chin, Siu A.

    2001-01-01

    By decomposing the important sampled imaginary time Schrodinger evolution operator to fourth order with positive coefficients, we derived a number of distinct fourth-order diffusion Monte Carlo algorithms. These sophisticated ...

  1. Understanding oxygen adsorption on 9.375 at. % Ga-stabilized ?-Pu (111) surface: A DFT study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hernandez, Sarah C.; Wilkerson, Marianne P.; Huda, Muhammad N.

    2015-08-30

    Plutonium (Pu) metal reacts rapidly in the presence of oxygen (O), resulting in an oxide layer that will eventually have an olive green rust appearance over time. Recent experimental work suggested that the incorporation of gallium (Ga) as an alloying impurity to stabilize the highly symmetric high temperature ?-phase lattice may also provide resistance against corrosion/oxidation of plutonium. In this paper, we modeled a 9.375 at. % Ga stabilized ?-Pu (111) surface and investigated adsorption of atomic O using all-electron density functional theory. Key findings revealed that the O bonded strongly to a Pu-rich threefold hollow fcc site with amore »chemisorption energy of –5.06 eV. Migration of the O atom to a Pu-rich environment was also highly sensitive to the surface chemistry of the Pu–Ga surface; when the initial on-surface O adsorption site included a bond to a nearest neighboring Ga atom, the O atom relaxed to a Ga deficient environment, thus affirming the O preference for Pu. Only one calculated final on-surface O adsorption site included a Ga-O bond, but this chemisorption energy was energetically unfavorable. Chemisorption energies for interstitial adsorption sites that included a Pu or Pu-Ga environment suggested that over-coordination of the O atom was energetically unfavorable as well. Electronic structure properties of the on-surface sites, illustrated by the partial density of states, implied that the Ga 4p states indirectly but strongly influenced the Pu 6d states strongly to hybridize with the O 2p states, while also weakly influenced the Pu 5f states to hybridize with the O 2p states, even though Ga was not participating in bonding with O.« less

  2. Radiative transfer in the earth's atmosphere-ocean system using Monte Carlo techniques 

    E-Print Network [OSTI]

    Bradley, Paul Andrew

    1987-01-01

    TRANSFER PROBLEM MONTE CARLO METHOD Assumptions of the Model Photon Pathlength Emulation Techniques Sampling Scattering Functions: Angles and Probabilities Emulation of an Interface Computing the Radiance by Statistical Estimation Determination... radiance values in both the atmosphere and the ocean from the scattering functions and other input data, with a Monte Carlo computer code. The polarization ot the radiation was taken into account by Kattawar et al. s in their computation...

  3. NON-CARTESIAN MRI RECONSTRUCTION WITH AUTOMATIC REGULARIZATION VIA MONTE-CARLO SURE: SUPPLEMENTARY MATERIAL 1 Non-Cartesian MRI Reconstruction With Automatic

    E-Print Network [OSTI]

    Fessler, Jeffrey A.

    , bibli- ography, etc., are within this material only unless specified otherwise. I. ROBUSTNESS OF MONTE

  4. PyMercury: Interactive Python for the Mercury Monte Carlo Particle Transport Code

    SciTech Connect (OSTI)

    Iandola, F N; O'Brien, M J; Procassini, R J

    2010-11-29

    Monte Carlo particle transport applications are often written in low-level languages (C/C++) for optimal performance on clusters and supercomputers. However, this development approach often sacrifices straightforward usability and testing in the interest of fast application performance. To improve usability, some high-performance computing applications employ mixed-language programming with high-level and low-level languages. In this study, we consider the benefits of incorporating an interactive Python interface into a Monte Carlo application. With PyMercury, a new Python extension to the Mercury general-purpose Monte Carlo particle transport code, we improve application usability without diminishing performance. In two case studies, we illustrate how PyMercury improves usability and simplifies testing and validation in a Monte Carlo application. In short, PyMercury demonstrates the value of interactive Python for Monte Carlo particle transport applications. In the future, we expect interactive Python to play an increasingly significant role in Monte Carlo usage and testing.

  5. Width of the Confining String in Yang-Mills Theory

    SciTech Connect (OSTI)

    Gliozzi, F.; Pepe, M.; Wiese, U.-J.

    2010-06-11

    We investigate the transverse fluctuations of the confining string connecting two static quarks in (2+1)D SU(2) Yang-Mills theory using Monte Carlo calculations. The exponentially suppressed signal is extracted from the large noise by a very efficient multilevel algorithm. The resulting width of the string increases logarithmically with the distance between the static quark charges. Corrections at intermediate distances due to universal higher-order terms in the effective string action are calculated analytically. They accurately fit the numerical data.

  6. Quantum Monte Carlo methods and lithium cluster properties

    SciTech Connect (OSTI)

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  7. Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters

    SciTech Connect (OSTI)

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  8. MONTE CARLO SIMULATION OF METASTABLE OXYGEN PHOTOCHEMISTRY IN COMETARY ATMOSPHERES

    SciTech Connect (OSTI)

    Bisikalo, D. V.; Shematovich, V. I. [Institute of Astronomy of the Russian Academy of Sciences, Moscow (Russian Federation); Gérard, J.-C.; Hubert, B. [Laboratory for Planetary and Atmospheric Physics (LPAP), University of Liège, Liège (Belgium); Jehin, E.; Decock, A. [Origines Cosmologiques et Astrophysiques (ORCA), University of Liège (Belgium); Hutsemékers, D. [Extragalactic Astrophysics and Space Observations (EASO), University of Liège (Belgium); Manfroid, J., E-mail: B.Hubert@ulg.ac.be [High Energy Astrophysics Group (GAPHE), University of Liège (Belgium)

    2015-01-01

    Cometary atmospheres are produced by the outgassing of material, mainly H{sub 2}O, CO, and CO{sub 2} from the nucleus of the comet under the energy input from the Sun. Subsequent photochemical processes lead to the production of other species generally absent from the nucleus, such as OH. Although all comets are different, they all have a highly rarefied atmosphere, which is an ideal environment for nonthermal photochemical processes to take place and influence the detailed state of the atmosphere. We develop a Monte Carlo model of the coma photochemistry. We compute the energy distribution functions (EDF) of the metastable O({sup 1}D) and O({sup 1}S) species and obtain the red (630 nm) and green (557.7 nm) spectral line shapes of the full coma, consistent with the computed EDFs and the expansion velocity. We show that both species have a severely non-Maxwellian EDF, that results in broad spectral lines and the suprathermal broadening dominates due to the expansion motion. We apply our model to the atmosphere of comet C/1996 B2 (Hyakutake) and 103P/Hartley 2. The computed width of the green line, expressed in terms of speed, is lower than that of the red line. This result is comparable to previous theoretical analyses, but in disagreement with observations. We explain that the spectral line shape does not only depend on the exothermicity of the photochemical production mechanisms, but also on thermalization, due to elastic collisions, reducing the width of the emission line coming from the O({sup 1}D) level, which has a longer lifetime.

  9. Introduction to Information Theory

    E-Print Network [OSTI]

    Belohlavek, Radim

    Introduction to Information Theory and Its Applications Radim Belohl´avek Dept. Computer Science providing introduction to Information Theory. Radim Belohl´avek, Introduction to Information Theory and Its Applications 1 #12;Information Theory: What and Why · information: one of key terms in our society

  10. A Theory of Governance

    E-Print Network [OSTI]

    Bevir, Mark

    2013-01-01

    direct interference. Proponents of governability theory stress the resources the state has at its disposal

  11. Automated NLO/NLL Monte Carlo programs for the LHC

    E-Print Network [OSTI]

    Michael Czakon; Michael Krämer; Malgorzata Worek

    2015-02-12

    The interpretation of experimental measurements at the LHC requires accurate theoretical predictions for exclusive observables, and in particular the summation of soft and collinear radiation to all orders in perturbation theory. We report on recent progress towards the automated calculation of multi-parton LHC cross sections at next-to-leading order in QCD, including the summation of next-to-leading logarithmic corrections through the combination with parton showers.

  12. Recent developments in neutron-proton scattering with Lattice Effective Field Theory

    E-Print Network [OSTI]

    Jose Manuel Alarcón

    2015-11-15

    In this contribution, we show some recent progress in the study of neutron-proton scattering with Nuclear Lattice Effective Field Theory (NLEFT). We present preliminary studies of both, the uncertainties in the $np$ phase shifts extracted with NLEFT, and the lattice spacing dependence in the transfer matrix formalism. Such investigations have not been performed before in the literature, and will be relevant for Monte Carlo simulations of nuclear structure with NLEFT.

  13. Recent developments in neutron-proton scattering with Lattice Effective Field Theory

    E-Print Network [OSTI]

    Alarcón, Jose Manuel

    2015-01-01

    In this contribution, we show some recent progress in the study of neutron-proton scattering with Nuclear Lattice Effective Field Theory (NLEFT). We present preliminary studies of both, the uncertainties in the $np$ phase shifts extracted with NLEFT, and the lattice spacing dependence in the transfer matrix formalism. Such investigations have not been performed before in the literature, and will be relevant for Monte Carlo simulations of nuclear structure with NLEFT.

  14. Monte Carlo study of the depth-dependent fluence perturbation in parallel-plate ionization chambers in electron beams

    SciTech Connect (OSTI)

    Zink, K.; Czarnecki, D.; Voigts-Rhetz, P. von; Looe, H. K.; Harder, D.

    2014-11-01

    Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known “inscattering effect,” whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the in–out balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the in–out balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time. The influences of both the collecting electrode radius and the width of the guard ring are reflecting the deep radial penetration of the electron transport processes into the gas-filled cavities and the need for appropriate corrections of the chamber reading. New values for these corrections have been established in two forms, one converting the indicated value into the absorbed dose to water in the front plane of the chamber, the other converting it into the absorbed dose to water at the depth of the effective point of measurement of the chamber. In the Appendix, the in–out imbalance of electron transport across the lateral cavity boundary is demonstrated in the approximation of classical small-angle multiple scattering theory. Conclusions: The in–out electron transport imbalance at the lateral boundaries of parallel-plate chambers in electron beams has been studied with Monte Carlo simulation over a range of depth in water, and new correction factors, covering all depths and implementing the effective point of measurement concept, have been developed.

  15. Final Report: 06-LW-013, Nuclear Physics the Monte Carlo Way

    SciTech Connect (OSTI)

    Ormand, W E

    2009-03-01

    This is document reports the progress and accomplishments achieved in 2006-2007 with LDRD funding under the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. The project was a theoretical study to explore a novel approach to dealing with a persistent problem in Monte Carlo approaches to quantum many-body systems. The goal was to implement a solution to the notorious 'sign-problem', which if successful, would permit, for the first time, exact solutions to quantum many-body systems that cannot be addressed with other methods. In this document, we outline the progress and accomplishments achieved during FY2006-2007 with LDRD funding in the proposal 06-LW-013, 'Nuclear Physics the Monte Carlo Way'. This project was funded under the Lab Wide LDRD competition at Lawrence Livermore National Laboratory. The primary objective of this project was to test the feasibility of implementing a novel approach to solving the generic quantum many-body problem, which is one of the most important problems being addressed in theoretical physics today. Instead of traditional methods based matrix diagonalization, this proposal focused a Monte Carlo method. The principal difficulty with Monte Carlo methods, is the so-called 'sign problem'. The sign problem, which will discussed in some detail later, is endemic to Monte Carlo approaches to the quantum many-body problem, and is the principal reason that they have not been completely successful in the past. Here, we outline our research in the 'shifted-contour method' applied the Auxiliary Field Monte Carlo (AFMC) method.

  16. Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you not find what youSummer Internship Application Processnewsnews|

  17. Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeatMaRIEdioxide capture |GEUtilizing sevenNationalNEWSSee

  18. Fission matrix-based Monte Carlo criticality analysis of fuel storage pools

    SciTech Connect (OSTI)

    Farlotti, M.; Larsen, E. W.

    2013-07-01

    Standard Monte Carlo transport procedures experience difficulties in solving criticality problems in fuel storage pools. Because of the strong neutron absorption between fuel assemblies, source convergence can be very slow, leading to incorrect estimates of the eigenvalue and the eigenfunction. This study examines an alternative fission matrix-based Monte Carlo transport method that takes advantage of the geometry of a storage pool to overcome this difficulty. The method uses Monte Carlo transport to build (essentially) a fission matrix, which is then used to calculate the criticality and the critical flux. This method was tested using a test code on a simple problem containing 8 assemblies in a square pool. The standard Monte Carlo method gave the expected eigenfunction in 5 cases out of 10, while the fission matrix method gave the expected eigenfunction in all 10 cases. In addition, the fission matrix method provides an estimate of the error in the eigenvalue and the eigenfunction, and it allows the user to control this error by running an adequate number of cycles. Because of these advantages, the fission matrix method yields a higher confidence in the results than standard Monte Carlo. We also discuss potential improvements of the method, including the potential for variance reduction techniques. (authors)

  19. International Snow Science Workshop Grenoble Chamonix Mont-Blanc 2013 Stability tests and their association with the local avalanche danger

    E-Print Network [OSTI]

    Jamieson, Bruce

    International Snow Science Workshop Grenoble ­ Chamonix Mont-Blanc ­ 2013 Stability tests the avalanche danger, professionals and experienced recreationists rely on observations from snow profiles

  20. Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

    SciTech Connect (OSTI)

    Soderlind, P; Wolfer, W

    2007-07-27

    Spin and orbital and electron correlations are known to be important when treating the high-temperature {delta} phase of plutonium within the framework of density-functional theory (DFT). One of the more successful attempts to model {delta}-Pu within this approach has included condensed-matter generalizations of Hund's three rules for atoms, i.e., spin polarization, orbital polarization, and spin-orbit coupling. Here they perform a quantitative analysis of these interactions relative rank for the bonding and electronic structure in {delta}-Pu within the DFT model. The result is somewhat surprising in that spin-orbit coupling and orbital polarization are far more important than spin polarization for a realistic description of {delta}-Pu. They show that these orbital correlations on their own, without any formation of magnetic spin moments, can account for the low atomic density of the {delta} phase with a reasonable equation-of-state. In addition, this unambiguously non-magnetic (NM) treatment produces a one-electron spectra with resonances close to the Fermi level consistent with experimental valence band photoemission spectra.

  1. Density functional theory study of chemical sensing on surfaces of single-layer MoS{sub 2} and graphene

    SciTech Connect (OSTI)

    Mehmood, F.; Pachter, R., E-mail: ruth.pachter@us.af.mil [Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    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.

  2. Abstracting over Semantic Theories 

    E-Print Network [OSTI]

    Holt, Alexander G B

    The topic of this thesis is abstraction over theories of formal semantics for natural language.It is motivated by the belief that a metatheoretical perspective can contribute both to a better theoretical understanding of semantic theories...

  3. Framework theories in science

    E-Print Network [OSTI]

    Henderson, Leah

    2010-01-01

    This thesis consists of three papers on the nature of scientific theories and inference. In many cases, scientific theories can be regarded as organized into hierarchies, with higher levels sometimes called 'paradigms', ...

  4. Variational Information Theory

    E-Print Network [OSTI]

    Penny, Will

    Variational Inference Will Penny Information Theory Information Entropy Kullback-Liebler Divergence Summary References Variational Inference Will Penny Bayesian Inference Course, WTCN, UCL, March 2013 #12;Variational Inference Will Penny Information Theory Information Entropy Kullback-Liebler Divergence Gaussians

  5. Nonextensive lattice gauge theories: algorithms and methods

    E-Print Network [OSTI]

    Rafael B. Frigori

    2014-04-26

    High-energy phenomena presenting strong dynamical correlations, long-range interactions and microscopic memory effects are well described by nonextensive versions of the canonical Boltzmann-Gibbs statistical mechanics. After a brief theoretical review, we introduce a class of generalized heat-bath algorithms that enable Monte Carlo lattice simulations of gauge fields on the nonextensive statistical ensemble of Tsallis. The algorithmic performance is evaluated as a function of the Tsallis parameter q in equilibrium and nonequilibrium setups. Then, we revisit short-time dynamic techniques, which in contrast to usual simulations in equilibrium present negligible finite-size effects and no critical slowing down. As an application, we investigate the short-time critical behaviour of the nonextensive hot Yang-Mills theory at q- values obtained from heavy-ion collision experiments. Our results imply that, when the equivalence of statistical ensembles is obeyed, the long-standing universality arguments relating gauge theories and spin systems hold also for the nonextensive framework.

  6. Systematic Coarse-Graining in Nucleation Theory

    E-Print Network [OSTI]

    Marco Schweizer; Leonard Sagis

    2015-04-27

    In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force molecular dynamics simulations [J. Diemand, R. Ang\\'{e}lil, K. K. Tanaka, and H. Tanaka, J. Chem. Phys. \\textbf{139}, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei is additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al.\\ and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arrises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and Laviolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.

  7. Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies

    E-Print Network [OSTI]

    B. Kamala Latha; Regina Jose; K. P. N. Murthy; V. S. S. Sastry

    2015-09-13

    Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are directed towards an appreciation of the role of the underlying molecular-level interactions to facilitate its spontaneous condensation into a nematic phase with biaxial symmetry. Continuing experimental challenges in realising such a system unambiguously, despite encouraging predictions from MFT for example, are requiring more versatile simulational methodologies capable of providing insights into possible hindering barriers within the system, typically gleaned through its free energy dependences on relevant observables as the system is driven through the transitions. The recent brief report from this group [B. Kamala Latha, et. al., Phys. Rev. E 89, 050501 (R), 2014] summarizing the outcome of detailed Monte Carlo simulations carried out employing entropic sampling technique, suggested a qualitative modification of the MFT phase diagram as the Hamiltonian is asymptotically driven towards the so-called partly-repulsive regions. It was argued that the degree of the (cross) coupling between the uniaxial and biaxial tensor components of neighbouring molecules plays a crucial role in facilitating, or otherwise, a ready condensation of the biaxial phase, suggesting that this could be a plausible f actor in explaining the experimental difficulties. In this paper, we elaborate this point further, providing additional evidences from curious variations of free-energy profiles with respect to the relevant orientational order parameters, at different temperatures bracketing the phase transitions.

  8. A phenomenological electronic stopping power model for molecular dynamics and Monte Carlo simulation of ion implantation into silicon

    E-Print Network [OSTI]

    Cai, D; Snell, C M; Beardmore, K M; Cai, David; Gronbech-Jensen, Niels; Snell, Charles M.; Beardmore, Keith M.

    1996-01-01

    It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for electronic stopping power for an ion, which can be factorized into (i) a globally averaged effective charge taking into account effects of close and distant collisions by target electrons with the ion, and (ii) a local charge density dependent electronic stopping power for a proton. This phenomenological model is implemented into both molecular dynamics and Monte Carlo simulations. There is only one free parameter in the model, namely, the one electron radius rs0 for unbound electrons. By fine tuning this parameter, it is shown that the model can work successfully for both boron and arsenic implants. We report that the results of the dopant profile simulation for both species are in excellent agreement with the experimental profiles measured by secondary-ion mass spectrometry(...

  9. Weakly interacting two-dimensional system of dipoles: Limitations of the mean-field theory

    SciTech Connect (OSTI)

    Astrakharchik, G. E.; Boronat, J.; Casulleras, J.; Kurbakov, I. L.; Lozovik, Yu. E.

    2007-06-15

    We consider a homogeneous two-dimensional Bose gas with repulsive dipole-dipole interactions. The ground-state equation of state, calculated using the diffusion Monte Carlo method, shows quantitative differences from the predictions of the commonly used Gross-Pitaevskii mean-field theory. The static structure factor, pair distribution function, and condensate fraction are calculated in a wide range of the gas parameter. Differences from mean-field theory are reflected in the frequency of the lowest ''breathing'' mode for harmonically trapped systems.

  10. Lee-Yang Zeroes and Logarithmic Corrections in the $?^4_4$ Theory

    E-Print Network [OSTI]

    R. Kenna; C. B. Lang

    1992-10-13

    The leading mean-field critical behaviour of $\\phi^4_4$-theory is modified by multiplicative logarithmic corrections. We analyse these corrections both analytically and numerically. In particular we present a finite-size scaling theory for the Lee-Yang zeroes and temperature zeroes, both of which exhibit logarithmic corrections. On lattices from size $8^4$ to $24^4$, Monte-Carlo cluster methods and multi-histogram techniques are used to determine the partition function zeroes closest to the critical point. Finite-size scaling behaviour is verified and the logarithmic corrections are found to be in good agreement with our analytical predictions.

  11. Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.

    SciTech Connect (OSTI)

    Garcia Cardona, Cristina (San Diego State University); Webb, Edmund Blackburn, III; Wagner, Gregory John; Tikare, Veena; Holm, Elizabeth Ann; Plimpton, Steven James; Thompson, Aidan Patrick; Slepoy, Alexander (U. S. Department of Energy, NNSA); Zhou, Xiao Wang; Battaile, Corbett Chandler; Chandross, Michael Evan

    2009-10-01

    The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.

  12. Monte Carlo implementation of a guiding-center Fokker-Planck kinetic equation

    SciTech Connect (OSTI)

    Hirvijoki, E.; Snicker, A.; Kurki-Suonio, T. [Department of Applied Physics, Aalto University, FI-00076 Aalto (Finland)] [Department of Applied Physics, Aalto University, FI-00076 Aalto (Finland); Brizard, A. [Department of Physics, Saint Michael's College, Colchester, Vermont 05439 (United States)] [Department of Physics, Saint Michael's College, Colchester, Vermont 05439 (United States)

    2013-09-15

    A Monte Carlo method for the collisional guiding-center Fokker-Planck kinetic equation is derived in the five-dimensional guiding-center phase space, where the effects of magnetic drifts due to the background magnetic field nonuniformity are included. It is shown that, in the limit of a homogeneous magnetic field, our guiding-center Monte Carlo collision operator reduces to the guiding-center Monte Carlo Coulomb operator previously derived by Xu and Rosenbluth [Phys. Fluids B 3, 627 (1991)]. Applications of the present work will focus on the collisional transport of energetic ions in complex nonuniform magnetized plasmas in the large mean-free-path (collisionless) limit, where magnetic drifts must be retained.

  13. A Proposal for a Standard Interface Between Monte Carlo Tools And One-Loop Programs

    SciTech Connect (OSTI)

    Binoth, T.; Boudjema, F.; Dissertori, G.; Lazopoulos, A.; Denner, A.; Dittmaier, S.; Frederix, R.; Greiner, N.; Hoeche, Stefan; Giele, W.; Skands, P.; Winter, J.; Gleisberg, T.; Archibald, J.; Heinrich, G.; Krauss, F.; Maitre, D.; Huber, M.; Huston, J.; Kauer, N.; Maltoni, F.; /Louvain U., CP3 /Milan Bicocca U. /INFN, Turin /Turin U. /Granada U., Theor. Phys. Astrophys. /CERN /NIKHEF, Amsterdam /Heidelberg U. /Oxford U., Theor. Phys.

    2011-11-11

    Many highly developed Monte Carlo tools for the evaluation of cross sections based on tree matrix elements exist and are used by experimental collaborations in high energy physics. As the evaluation of one-loop matrix elements has recently been undergoing enormous progress, the combination of one-loop matrix elements with existing Monte Carlo tools is on the horizon. This would lead to phenomenological predictions at the next-to-leading order level. This note summarises the discussion of the next-to-leading order multi-leg (NLM) working group on this issue which has been taking place during the workshop on Physics at TeV Colliders at Les Houches, France, in June 2009. The result is a proposal for a standard interface between Monte Carlo tools and one-loop matrix element programs.

  14. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, William P. (Tracy, CA); Hartmann-Siantar, Christine L. (San Ramon, CA); Rathkopf, James A. (Livermore, CA)

    1999-01-01

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media.

  15. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, W.P.; Hartmann-Siantar, C.L.; Rathkopf, J.A.

    1999-02-09

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media. 57 figs.

  16. The Impact of Misspecifying A Higher Level Nesting Structure in Item Response Theory Models: A Monte Carlo Study 

    E-Print Network [OSTI]

    Zhou, Qiong

    2013-08-02

    conditions that included 3 test lengths (15, 30, and 60 items), 4 sample sizes (200, 500, 1000, and 2000), 2 correlation conditions between the predictors and the person ability parameter (rpb=.35 and .8), and 4 binominal distributions of the predictors (p...

  17. Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis

    SciTech Connect (OSTI)

    Wilson, Paul; Evans, Thomas; Tautges, Tim

    2012-12-24

    This project will accumulate high-precision fluxes throughout reactor geometry on a non- orthogonal grid of cells to support multi-physics coupling, in order to more accurately calculate parameters such as reactivity coefficients and to generate multi-group cross sections. This work will be based upon recent developments to incorporate advanced geometry and mesh capability in a modular Monte Carlo toolkit with computational science technology that is in use in related reactor simulation software development. Coupling this capability with production-scale Monte Carlo radiation transport codes can provide advanced and extensible test-beds for these developments. Continuous energy Monte Carlo methods are generally considered to be the most accurate computational tool for simulating radiation transport in complex geometries, particularly neutron transport in reactors. Nevertheless, there are several limitations for their use in reactor analysis. Most significantly, there is a trade-off between the fidelity of results in phase space, statistical accuracy, and the amount of computer time required for simulation. Consequently, to achieve an acceptable level of statistical convergence in high-fidelity results required for modern coupled multi-physics analysis, the required computer time makes Monte Carlo methods prohibitive for design iterations and detailed whole-core analysis. More subtly, the statistical uncertainty is typically not uniform throughout the domain, and the simulation quality is limited by the regions with the largest statistical uncertainty. In addition, the formulation of neutron scattering laws in continuous energy Monte Carlo methods makes it difficult to calculate adjoint neutron fluxes required to properly determine important reactivity parameters. Finally, most Monte Carlo codes available for reactor analysis have relied on orthogonal hexahedral grids for tallies that do not conform to the geometric boundaries and are thus generally not well-suited to coupling with the unstructured meshes that are used in other physics simulations.

  18. Topological quantum field theories

    E-Print Network [OSTI]

    Albert Schwarz

    2000-11-29

    Following my plenary lecture on ICMP2000 I review my results concerning two closely related topics: topological quantum field theories and the problem of quantization of gauge theories. I start with old results (first examples of topological quantum field theories were constructed in my papers in late seventies) and I come to some new results, that were not published yet.

  19. Monte Carlo techniques of simulation applied to a single item inventory system 

    E-Print Network [OSTI]

    Aldred, William Murray

    1965-01-01

    of MASTER OF SCIENCE August 1965 Major SubJect: Computer Science MONTE CARLO TECHNIQUES OF SIMULATION APPLIED TO A SINGLE ITEM INVENTORY SYSTEM A Thesis By WILLIAM MURRAY ALDRED, JR. Approved as to style and content by: (Chairman of Committee (Head... as it operates. Now that the basic principles and requirements of a simulati. on study have been outlined, it seems appropriate to discuss one of the better methods of reducing the data to a form suitable for simulation by a computer. Monte Carlo Technique...

  20. Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

    E-Print Network [OSTI]

    Li, Ying Wai; Landau, David P; 10.1016/j.cpc.2010.12.049

    2011-01-01

    Using Wang-Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse "transition" to a globule state followed by a second "transition" into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of "transitions". These transitions depend upon the relative interaction strengths and are largely inaccessible to "standard" Monte Carlo methods.

  1. Spin-orbit induced backflow in neutron matter with auxiliary field diffusion Monte Carlo

    E-Print Network [OSTI]

    L. Brualla; S. Fantoni; A. Sarsa; K. E Schmidt; S. A. Vitiello

    2003-04-14

    The energy per particle of zero-temperature neutron matter is investigated, with particular emphasis on the role of the $\\vec L\\cdot\\vec S$ interaction. An analysis of the importance of explicit spin--orbit correlations in the description of the system is carried out by the auxiliary field diffusion Monte Carlo method. The improved nodal structure of the guiding function, constructed by explicitly considering these correlations, lowers the energy. The proposed spin--backflow orbitals can conveniently be used also in Green's Function Monte Carlo calculations of light nuclei.

  2. Review: Theories of Sustainable Development

    E-Print Network [OSTI]

    Laberge, Yves

    2015-01-01

    Review: Theories of Sustainable Development Edited By JudithTheories of Sustainable Development. Abingdon: Routledge,Routledge Studies in Sustainable Development. Theories of

  3. Gauge theories on noncommutative spaces

    E-Print Network [OSTI]

    Albert Schwarz

    2000-11-29

    I review my results about noncommutative gauge theories and about the relation of these theories to M(atrix) theory following my lecture on ICMP 2000.

  4. String Theory Symmetries

    E-Print Network [OSTI]

    John H. Schwarz

    1995-03-20

    A brief review of the status of duality symmetries in string theory is presented. The evidence is accumulating rapidly that an enormous group of duality symmetries, including perturbative T dualities and non-perturbative S-dualities, underlies string theory. It is my hope that an understanding of these symmetries will suggest the right way to formulate non-perturbative string theory. Whether or not this hope is realized, it has already been demonstrated that this line of inquiry leads to powerful new tools for understanding gauge theories and new evidence for the uniqueness of string theory, as well as deep mathematical results.

  5. p-ADIC ARAKELOV THEORY: LOCAL THEORY

    E-Print Network [OSTI]

    " on the completions above p. In this part of the paper we only deal with the local theory, i.e., above p. This really, on a complete curve over a p-adic #12;eld. The goal of the local theory is to describe an extension of this pairing, by giving a Green function G(P; Q) with certain desirable properties, in such a way that (1.1) DX

  6. First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

    SciTech Connect (OSTI)

    Li, Zhendong; Liu, Wenjian

    2014-07-07

    Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronically excited states are first formulated exactly via both time-independent equation of motion and time-dependent response theory, and are then approximated at the configuration interaction singles, particle-hole/particle-particle random phase approximation, and time-dependent density functional theory/Hartree-Fock levels of theory. Note that, to get the Pulay terms arising from the derivatives of basis functions, the standard response theory designed for electronic perturbations has to be extended to nuclear derivatives. The results are further recast into a Lagrangian form that is similar to that for excited-state energy gradients and allows to use atomic orbital based direct algorithms for large molecules.

  7. Density Functional Theory Calculations of Mass Transport in UO2

    SciTech Connect (OSTI)

    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.

  8. Matrix theory of gravitation

    E-Print Network [OSTI]

    Wolfgang Koehler

    2011-03-23

    A new classical theory of gravitation within the framework of general relativity is presented. It is based on a matrix formulation of four-dimensional Riemann-spaces and uses no artificial fields or adjustable parameters. The geometrical stress-energy tensor is derived from a matrix-trace Lagrangian, which is not equivalent to the curvature scalar R. To enable a direct comparison with the Einstein-theory a tetrad formalism is utilized, which shows similarities to teleparallel gravitation theories, but uses complex tetrads. Matrix theory might solve a 27-year-old, fundamental problem of those theories (sec. 4.1). For the standard test cases (PPN scheme, Schwarzschild-solution) no differences to the Einstein-theory are found. However, the matrix theory exhibits novel, interesting vacuum solutions.

  9. Application of collision-based two dimensional Monte Carlo method in a simulated microscale ground water model 

    E-Print Network [OSTI]

    Chung, Kiwhan

    1996-01-01

    While the use of Monte Carlo method has been prevalent in nuclear engineering, it has yet to fully blossom in the study of solute transport in porous media. By using an etched-glass micromodel, an attempt is made to apply Monte Carlo method...

  10. Journal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte Carlo

    E-Print Network [OSTI]

    Toral, Raúl

    of the system. It is known that if a system is heated to a very high temperature T and then it is slowly cooledJournal of Statistical Physics, Vol. 89, Nos. 5/6, 1997 Simulated Annealing Using Hybrid Monte global actualizationsvia the hybrid Monte Carloalgorithmin theirgeneralizedversion for the proposal

  11. Inversion of surface nuclear magnetic resonance data by an adapted Monte Carlo method applied to water resource characterization

    E-Print Network [OSTI]

    Sailhac, Pascal

    Inversion of surface nuclear magnetic resonance data by an adapted Monte Carlo method applied, France Abstract Inversion of surface nuclear magnetic resonance (SNMR) provides important information Science B.V. All rights reserved. Keywords: Inversion; Surface nuclear magnetic resonance; Monte Carlo 1

  12. Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy-dependent unimolecular reaction

    E-Print Network [OSTI]

    Anderson, James B.

    Direct Monte Carlo simulation of chemical reaction systems: Internal energy transfer and an energy a direct Monte Carlo simulation of an energy-dependent t&molecular reaction system of the type A+ B simulation of a unimo- lecular reaction with an energy-dependent rate constant k3 and with explicit treatment

  13. Efficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated lipid bilayer

    E-Print Network [OSTI]

    Mezei, Mihaly

    An improved acceptance criterion for local move Monte Carlo method in which trial steps change only sevenEfficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated, New York University, New York, New York 10029 Received 20 February 2002; accepted 27 November 2002

  14. Thermodynamic perturbation theory for associating fluids confined in a 1- dimensional pore

    E-Print Network [OSTI]

    Marshall, Bennett D

    2015-01-01

    In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the low dimensional space, results in orientationally ordered associated clusters. This local order enhances association due to a decrease in orientational entropy. Unlike bulk 3D fluids which are orientationally homogeneous, association in 1D necessitates the self - consistent calculation of the orientational distribution function. To test the new theory, Monte Carlo simulations are performed and the theory is found to be accurate. The theory developed in this paper may be used as a tool to study hydrogen bonding of molecules in 1D zeolites as well as hydrogen bonding of water in carbon nanotubes.

  15. Communication Theory JOINT IMPULSE RESPONSE SHORTENING

    E-Print Network [OSTI]

    Adali, Tulay

    channel environments by adjusting the energy and constellation size of each carrier. One implementation of MCM is the Discrete Multi-tone (DMT) system which uses the discrete Fourier transform (DFT) for modulation [2], [3]., DMT has recently been cho- sen as the industry modulation standard for Asymmetri- cal

  16. Usefulness of the reversible jump Markov chain Monte Carlo model in regional flood frequency

    E-Print Network [OSTI]

    Ribatet, Mathieu

    Usefulness of the reversible jump Markov chain Monte Carlo model in regional flood frequency; revised 3 May 2007; accepted 17 May 2007; published 3 August 2007. [1] Regional flood frequency analysis and the index flood approach. Results show that the proposed estimator is absolutely suited to regional

  17. Introduction to Markov Chain Monte Carlo Simulations and their Statistical Analysis

    E-Print Network [OSTI]

    Bernd A. Berg

    2004-10-19

    This article is a tutorial on Markov chain Monte Carlo simulations and their statistical analysis. The theoretical concepts are illustrated through many numerical assignments from the author's book on the subject. Computer code (in Fortran) is available for all subjects covered and can be downloaded from the web.

  18. Calculating Risk of Cost Using Monte Carlo Simulations with Fuzzy Parameters in Civil Engineering

    E-Print Network [OSTI]

    Pownuk, Andrzej

    of project, contractor's lack experience, poor labor productivity, project changes [10, 6]. The risk of costCalculating Risk of Cost Using Monte Carlo Simulations with Fuzzy Parameters in Civil Engineering@zeus.polsl.gliwice.pl, http://zeus.polsl.gliwice.pl/ pownuk August 1, 2004 Abstract. Risk is a part of almost all civil

  19. Use of single scatter electron monte carlo transport for medical radiation sciences

    DOE Patents [OSTI]

    Svatos, Michelle M. (Oakland, CA)

    2001-01-01

    The single scatter Monte Carlo code CREEP models precise microscopic interactions of electrons with matter to enhance physical understanding of radiation sciences. It is designed to simulate electrons in any medium, including materials important for biological studies. It simulates each interaction individually by sampling from a library which contains accurate information over a broad range of energies.

  20. Assessing fire risk using Monte Carlo simulations of fire spread Yohay Carmel a,

    E-Print Network [OSTI]

    Assessing fire risk using Monte Carlo simulations of fire spread Yohay Carmel a, *, Shlomit Paz b of Haifa, Haifa, Israel 1. Introduction Fires are a major source of forest destruction in the Mediterranean., 2000). Mediterranean fires are largely determined by climatic conditions; long, dry summers with high

  1. Autologistic Regression Analysis of Spatial-Temporal Binary Data via Monte Carlo

    E-Print Network [OSTI]

    Aukema, Brian

    Autologistic Regression Analysis of Spatial-Temporal Binary Data via Monte Carlo Maximum Likelihood regression analysis of binary data that are measured on a spatial lattice and repeatedly over discrete time points. We propose a spatial- temporal autologistic regression model and draw statistical inference via

  2. Quantum Monte Carlo study of a disordered 2D Josephson junction array

    E-Print Network [OSTI]

    Stroud, David

    Quantum Monte Carlo study of a disordered 2D Josephson junction array W.A. Al-Saidi *, D. Stroud not be established even * Corresponding author. E-mail addresses: al-saidi.1@osu.edu (W.A. Al-Saidi), stroud

  3. Monte-Carlo simulations of polymer crystallization in dilute solution C.-M. Chena)

    E-Print Network [OSTI]

    Chen, Chi-Ming

    carbon atoms, and we also investigate chain folding of very long polymers. For monodisperse flexibleMonte-Carlo simulations of polymer crystallization in dilute solution C.-M. Chena) and Paul G Received 7 July 1997; accepted 8 December 1997 Polymer crystallization in dilute solution is studied

  4. Monte Carlo Tree Search for Simulated Car Racing Jacob Fischer1

    E-Print Network [OSTI]

    Togelius, Julian

    Monte Carlo Tree Search for Simulated Car Racing Jacob Fischer1 , Nikolaj Falsted1 , Mathias be modified to achieve this. In this paper, we investi- gate the application of MCTS to simulated car racing algorithm. Similarly, simulated car racing presents interesting challenges to artificial intelligence (AI

  5. Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy

    E-Print Network [OSTI]

    Subramanian, Venkat

    Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy to study the performance of cathode materials in lithium-ion batteries. The methodology takes into account. Published September 26, 2008. Lithium-ion batteries are state-of-the-art power sources1 for por- table

  6. First collision source method for coupling Monte Carlo and discrete ordinates for localized source problems

    SciTech Connect (OSTI)

    Alcouffe, R.E.

    1985-01-01

    A difficult class of problems for the discrete-ordinates neutral particle transport method is to accurately compute the flux due to a spatially localized source. Because the transport equation is solved for discrete directions, the so-called ray effect causes the flux at space points far from the source to be inaccurate. Thus, in general, discrete ordinates would not be the method of choice to solve such problems. It is better suited for calculating problems with significant scattering. The Monte Carlo method is suited to localized source problems, particularly if the amount of collisional interactions in minimal. However, if there are many scattering collisions and the flux at all space points is desired, then the Monte Carlo method becomes expensive. To take advantage of the attributes of both approaches, we have devised a first collision source method to combine the Monte Carlo and discrete-ordinates solutions. That is, particles are tracked from the source to their first scattering collision and tallied to produce a source for the discrete-ordinates calculation. A scattered flux is then computed by discrete ordinates, and the total flux is the sum of the Monte Carlo and discrete ordinates calculated fluxes. In this paper, we present calculational results using the MCNP and TWODANT codes for selected two-dimensional problems that show the effectiveness of this method.

  7. Monte Carlo Adaptive Technique for Sensitivity Analysis of a Large-scale Air Pollution Model

    E-Print Network [OSTI]

    Dimov, Ivan

    Monte Carlo Adaptive Technique for Sensitivity Analysis of a Large-scale Air Pollution Model Ivan of input parameters contribution into output variability of a large- scale air pollution model]. This model simulates the transport of air pollutants and has been developed by Dr. Z. Zlatev and his

  8. Monte Carlo simulation of liquid bridge rupture: Application to lung physiology Adriano M. Alencar,1

    E-Print Network [OSTI]

    Alencar, Adriano Mesquita

    Monte Carlo simulation of liquid bridge rupture: Application to lung physiology Adriano M. Alencar of certain lung diseases, the surface properties and the amount of fluids coating the airways changes of similar bridges that exist in diseased lungs. DOI: 10.1103/PhysRevE.74.026311 PACS number s : 47.90 a, 04

  9. arXiv:physics/000104722Jan2000 Path Integral Monte Carlo Calculation of the Deuterium Hugoniot

    E-Print Network [OSTI]

    Militzer, Burkhard

    arXiv:physics/000104722Jan2000 Path Integral Monte Carlo Calculation of the Deuterium Hugoniot B University of Illinois at Urbana-Champaign, Urbana, IL 61801 (January 21, 2000) Restricted path integral of the path integral. Further, we compare the results obtained with a free particle nodal restriction

  10. 10,000 STANDARD SOLAR MODELS: A MONTE CARLO SIMULATION John N. Bahcall1

    E-Print Network [OSTI]

    Bahcall, John

    if a given prediction from solar models agrees or disagrees with a measured value. We proceed by constructing quanti- ties to describe the statistical significance of comparisons between solar model predictions systematic attempt to use Monte Carlo simula- tions to determine the uncertainties in solar model predictions

  11. 10,000 STANDARD SOLAR MODELS: A MONTE CARLO SIMULATION John N. Bahcall 1

    E-Print Network [OSTI]

    Bahcall, John

    if a given prediction from solar models agrees or disagrees with a measured value. We proceed by constructing quanti­ ties to describe the statistical significance of comparisons between solar model predictions systematic attempt to use Monte Carlo simula­ tions to determine the uncertainties in solar model predictions

  12. International Snow Science Workshop Grenoble Chamonix Mont-Blanc -2013 Weather preceding persistent deep slab avalanches

    E-Print Network [OSTI]

    Jamieson, Bruce

    International Snow Science Workshop Grenoble ­ Chamonix Mont-Blanc - 2013 Weather preceding rapid mass loading via precipitation or wind transported snow or from snowpack warming by air. INTRODUCTION Weather is one of the most important factors in snow slab avalanche formation, as it creates

  13. Monte Carlo Methods for Equilibrium and Nonequilibrium Problems in Interfacial Electrochemistry

    E-Print Network [OSTI]

    Gregory Brown; Per Arne Rikvold; S. J. Mitchell; M. A. Novotny

    1998-05-11

    We present a tutorial discussion of Monte Carlo methods for equilibrium and nonequilibrium problems in interfacial electrochemistry. The discussion is illustrated with results from simulations of three specific systems: bromine adsorption on silver (100), underpotential deposition of copper on gold (111), and electrodeposition of urea on platinum (100).

  14. Monte Carlo simulations of transverse spin freezing in the three-dimensional frustrated Heisenberg model

    E-Print Network [OSTI]

    Ryan, Dominic

    Monte Carlo simulations of transverse spin freezing in the three-dimensional frustrated Heisenberg of the spins freeze leading to a noncollinear spin structure dominated by ferromagnetic correlations. The phase as the transverse degrees of freedom order.' Theoretical support for a transverse spin freezing tran- sition

  15. A Monte Carlo Method Used for the Identification of the Muscle Spindle

    E-Print Network [OSTI]

    Rigas, Alexandros

    the behavior of the muscle spindle by using a logistic regression model. The system receives input from. Key words: Exact logistic regression, likelihood function, Monte Carlo technique, muscle spin- dle. 21 is part of the skeletal muscles and is responsible for the initiation of move- ment and the maintenance

  16. MUSiC - An Automated Scan for Deviations between Data and Monte Carlo Simulation

    SciTech Connect (OSTI)

    Meyer, Arnd

    2010-02-10

    A model independent analysis approach is presented, systematically scanning the data for deviations from the standard model Monte Carlo expectation. Such an analysis can contribute to the understanding of the CMS detector and the tuning of event generators. The approach is sensitive to a variety of models of new physics, including those not yet thought of.

  17. Monte Carlo Characterization of a Pulsed Laser-Wakefield Driven Monochromatic

    E-Print Network [OSTI]

    Umstadter, Donald

    Monte Carlo Characterization of a Pulsed Laser-Wakefield Driven Monochromatic X-Ray Source S. D facility at the University of Nebraska- Lincoln (UNL) is a 100-TW, 30-fs pulsed Ti:sapphire laser system. Diocles is routinely used to accelerate electron beams by means of laser-wakefield acceleration, which

  18. Bayesian Monte Carlo analysis applied to regional-scale inverse emission modeling for reactive trace gases

    E-Print Network [OSTI]

    Menut, Laurent

    the a priori uncertainties in anthropogenic NOx and volatile organic compounds (VOC) emissions: (1) The a posteriori probability density function (pdf) for NOx emissions is not modified in its averageBayesian Monte Carlo analysis applied to regional-scale inverse emission modeling for reactive

  19. Composition of Fish Communities in a European Macrotidal Salt Marsh (the Mont Saint-Michel Bay,

    E-Print Network [OSTI]

    Boyer, Edmond

    Composition of Fish Communities in a European Macrotidal Salt Marsh (the Mont Saint-Michel Bay At least 100 fish species are known to be present in the intertidal areas (estuaries, mudflats and salt, such as estuaries and lagoons, play a nursery role for many fish species. However, in Europe little attention has

  20. A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule Carol A report here calculations of the ground state energy for the relatively simple system of the hydrogen-1264 (Received 20 August 1990; accepted 6 November 1990) We have calculated the ground state energy

  1. Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule Bin Carlo calculation of the nonrelativistic ground-state energy of the hydrogen molecule, without the use calculations of the energy of the hydrogen molecule and increasingly accurate experimental measurements

  2. Bayes and Big Data: The Consensus Monte Carlo Algorithm Steven L. Scott1

    E-Print Network [OSTI]

    Cortes, Corinna

    Bayes and Big Data: The Consensus Monte Carlo Algorithm Steven L. Scott1 , Alexander W. Blocker1 of Business October 31, 2013 Abstract A useful definition of "big data" is data that is too big to comfortably by splitting data across multiple machines. Communication between large numbers of machines is expensive

  3. The polarized emissivity of a wind-roughened sea surface: A Monte Carlo model

    E-Print Network [OSTI]

    Theiler, James

    The polarized emissivity of a wind-roughened sea surface: A Monte Carlo model Bradley G. Henderson-infrared emissivity of a wind-roughened sea surface. The model includes the effects of both shadowing and the reflected component of surface emission. By using Stokes vectors to quantify the radiation along a given ray

  4. Auxiliary Field Diffusion Monte Carlo calculation of ground state properties of neutron drops

    E-Print Network [OSTI]

    Francesco Pederiva; A. Sarsa; K. E. Schmidt; S. Fantoni

    2004-03-23

    The Auxiliary Field Diffusion Monte Carlo method has been applied to simulate droplets of 7 and 8 neutrons. Results for realistic nucleon-nucleon interactions, which include tensor, spin--orbit and three--body forces, plus a standard one--body confining potential, have been compared with analogous calculations obtained with Green's Function Monte Carlo methods. We have studied the dependence of the binding energy, the one--body density and the spin--orbit splittings of $^7n$ on the depth of the confining potential. The results obtained show an overall agreement between the two quantum Monte Carlo methods, although there persist differences in the evaluation of spin--orbit forces, as previously indicated by bulk neutron matter calculations. Energy density functional models, largely used in astrophysical applications, seem to provide results significantly different from those of quantum simulations. Given its scaling behavior in the number of nucleons, the Auxiliary Field Diffusion Monte Carlo method seems to be one of the best candidate to perform {\\sl ab initio} calculations on neutron rich nuclei.

  5. Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

    E-Print Network [OSTI]

    Alfè, Dario

    Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations to study the structural properties of magnesium hydride MgH2 , including the pressure. INTRODUCTION The energetics of metal hydrides has recently become an issue of large scientific

  6. First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo

    E-Print Network [OSTI]

    Anderson, James B.

    First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo Arne Lu, Pennsylvania 16802 Received 20 May 1996; accepted 24 July 1996 Accurate ground state energies comparable FN-DQMC method. The residual energy, the nodal error due to the error in the nodal structure

  7. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    / 24 #12;SDEs in Finance In computational finance, stochastic differential equations are used to model the behaviour of stocks interest rates exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte Carlo methods 2 3 / 24 #12;SDEs in Finance Stochastic differential equations

  8. Monte Carlo Methods for Uncertainty Quantification Mathematical Institute, University of Oxford

    E-Print Network [OSTI]

    Giles, Mike

    in Finance In computational finance, stochastic differential equations are used to model the behaviour of stocks interest rates exchange rates weather electricity/gas demand crude oil prices . . . Mike Giles (Oxford) Monte Carlo methods 2 3 / 24 SDEs in Finance Stochastic differential equations are just ordinary

  9. Multivariate Population Balances via Moment and Monte Carlo Simulation Methods: An Important Sol Reaction Engineering

    E-Print Network [OSTI]

    Multivariate Population Balances via Moment and Monte Carlo Simulation Methods: An Important Sol application of current/future importance, a multivariate description is required, for which the existing, hopefully, motivate a broader attack on important multivariate population balance problems, including those

  10. Rotating and static sources for gamma knife radiosurgery systems: Monte Carlo studies

    E-Print Network [OSTI]

    Yu, Peter K.N.

    Rotating and static sources for gamma knife radiosurgery systems: Monte Carlo studies J. Y. C of the 201 static sources Leksell gamma knife, LGK . The rotating sources of RGSs simulate an infinite number by the surrounding normal brain tissues, which is a resultant of 201 static 60 Co sources. Each individual beam

  11. QUEEG: A Monte Carlo Event Generator for Quasielastic Scattering on Deuterium

    E-Print Network [OSTI]

    Gilfoyle, Jerry

    QUEEG: A Monte Carlo Event Generator for Quasielastic Scattering on Deuterium G.P. Gilfoyle1 , J. Examples of the use of the event generator are shown. The source and Makefiles are available in the CLAS12 an event generator for quasielastic scattering off nucleons in deuterium. This work was motivated

  12. Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060

    E-Print Network [OSTI]

    Feres, Renato

    Monte Carlo Simulation of Alzheimer's Disease in the United States: 2010-2060 Michael Blech concerns facing the United States over the next 50 years. This progressive disease is currently the sixth on the United States population, and second, the simulation models both prevalence and mortality. Both

  13. Monte Carlo model for analysis of thermal runaway electrons in streamer tips in transient luminous

    E-Print Network [OSTI]

    Pasko, Victor

    Monte Carlo model for analysis of thermal runaway electrons in streamer tips in transient luminous in transient luminous events (TLEs) termed sprites, which occur in the altitude range 40­90 km in the Earth modeling results indicate that the $10 Ek fields are able to accelerate a fraction of low-energy (several e

  14. Monte Carlo study of a luminosity detector for the International Linear Collider

    E-Print Network [OSTI]

    H. Abramowicz; R. Ingbir; S. Kananov; A. Levy

    2005-08-11

    This paper presents the status of Monte Carlo simulation of one of the luminosity detectors considered for the future e+e- International Linear Collider (ILC). The detector consists of a tungsten/silicon sandwich calorimeter with pad readout. The study was performed for Bhabha scattering events assuming a zero crossing angle for the beams.

  15. A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems

    E-Print Network [OSTI]

    Chan, Derek Y C

    A Scalable Parallel Monte Carlo Method for Free Energy Simulations of Molecular Systems MALEK O for problems where the energy dominates the entropy. An example is parallel tempering, in which simulations the free energy of the system as a direct output of the simulation. Traditional Metropolis MC samples phase

  16. Ab-initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-stabilized Zirconia

    E-Print Network [OSTI]

    Cai, Wei

    Ab-initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-stabilized Zirconia Eunseok in bulk single crystal Yttria-stabilized Zirconia. An interacting energy barrier model is developed dynamics to simulate the vacancy diffusion in Yttria-stabilized Zirconia (YSZ). They concluded

  17. CALCULATION OF SCALED NUCLEATION RATES FOR WATER USING MONTE CARLO GENERATED CLUSTER FREE ENERGY DIFFERENCES

    E-Print Network [OSTI]

    Hale, Barbara N.

    CALCULATION OF SCALED NUCLEATION RATES FOR WATER USING MONTE CARLO GENERATED CLUSTER FREE ENERGYMattio All Rights Reserved #12;iii ABSTRACT Helmholtz free energy differences, -dFn , are calculated inconsistent with the experimental properties of water. Summation of the scaled TIP4P free energy differences

  18. NUCLEOSYNTHESIS IN THE EARLY GALAXY F. Montes,1,2,3

    E-Print Network [OSTI]

    Cowan, John

    NUCLEOSYNTHESIS IN THE EARLY GALAXY F. Montes,1,2,3 T. C. Beers,2,4 J. Cowan,5 T. Elliot,2,3,6 K the observations. Subject headinggs: Galaxy: abundances -- nuclear reactions, nucleosynthesis, abundances -- stars-abundances and subtracting them from the observed solar system abundances. If there is an addi- tional nucleosynthesis

  19. Local and chain dynamics in miscible polymer blends: A Monte Carlo simulation study

    E-Print Network [OSTI]

    Luettmer-Strathmann, Jutta

    44325-4001 Received 7 November 2005; accepted 1 March 2006; published online 5 May 2006 Local chain of the chains. These are combined with a local mobility determined from the acceptance rate and the effectiveLocal and chain dynamics in miscible polymer blends: A Monte Carlo simulation study Jutta Luettmer

  20. Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen Carlo Pierleoni,1

    E-Print Network [OSTI]

    May 2004; published 27 September 2004) We present an efficient new Monte Carlo method which couples structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics is unsatisfactory because energy differences among differ- ent crystalline phases are small requiring accurate total

  1. Green's function Monte Carlo calculation for the ground state of helium trimers

    SciTech Connect (OSTI)

    Cabral, F.; Kalos, M.H.

    1981-02-01

    The ground state energy of weakly bound boson trimers interacting via Lennard-Jones (12,6) pair potentials is calculated using a Monte Carlo Green's Function Method. Threshold coupling constants for self binding are obtained by extrapolation to zero binding.

  2. Instabilities in Molecular Dynamics Integrators used in Hybrid Monte Carlo Simulations

    E-Print Network [OSTI]

    B. Joo; UKQCD Collaboration

    2001-10-11

    We discuss an instability in the leapfrog integration algorithm, widely used in current Hybrid Monte Carlo (HMC) simulations of lattice QCD. We demonstrate the instability in the simple harmonic oscillator (SHO) system where it is manifest. We demonstrate the instability in HMC simulations of lattic QCD with dynamical Wilson-Clover fermions and discuss implications for future simulations of lattice QCD.

  3. Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

    SciTech Connect (OSTI)

    Chelikowsky, James R.

    2014-04-14

    We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plus Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.

  4. Local pressure of confined fluids inside nanoslit pores -- A density functional theory prediction

    E-Print Network [OSTI]

    F. Heidari; G. A. Mansoori; E. Keshavarzi

    2013-07-18

    In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to obtain the force balance equation which leads to a general equation to predict the local normal component of the pressure tensor. Our approach yields a general equation for predicting the normal pressure of confined fluids and it satisfies the exact bulk thermodynamics equation when the pore width approaches infinity. As two basic examples, we report the solution of the general equation for hard-sphere (HS) and Lennard-Jones (LJ) fluids confined between two parallel-structureless hard walls. To do so, we use the modified fundamental measure theory (mFMT) to obtain the normal pressure for hard-sphere confined fluid and mFMT incorporated with the Rosenfeld perturbative DFT for the LJ fluid. Effects of different variables including pore width, bulk density and temperature on the behavior of normal pressure are studied and reported. Our predicted results show that in both HS and LJ cases the confined fluids normal pressure has an oscillatory behavior and the number of oscillations increases with bulk density and temperature. The oscillations also become broad and smooth with pore width at a constant temperature and bulk density. In comparison with the HS confined fluid, the values of normal pressure for the LJ confined fluid as well as its oscillations at all distances from the walls are less profound.

  5. Theory and Modeling of Weakly Bound/Physisorbed Materials

    E-Print Network [OSTI]

    by physisorption: ­ CNT, fullerenes, carbon aerogels ­ Doping, Decorating, Charging · Accuracy of Methods: DFT, QMC CNT may have increased absorption3 · Carbon aerogels4 have exhibited 5 wt% for high surface areas, ~1

  6. Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x?2) surface: A combined scanning tunneling microscopy and density functional theory study

    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) (x?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.more »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.« less

  7. Tetrahalide Complexes of the [U(NR)(2)]2+ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy

    SciTech Connect (OSTI)

    Spencer, Liam P.; Yang, Ping; Minasian, Stefan G.; Jilek, Robert E.; Batista, Enrique R.; Boland, Kevin S.; Boncella, James M.; Conradson, S. D.; Clark, David L.; Hayton, Trevor W.; Kozimor, Stosh A.; Martin, Richard L.; MacInnes, Molly M.; Olson, Angela C.; Scott, Brian L.; Shuh, D. K.; Wilkerson, Marianne P.

    2013-02-13

    Synthetic routes to salts containing uranium bisimido tetrahalide anions [U(NR)(2)X-4](2-) (X = Cl-, Br-) and non-coordinating NEt4+ and PPh4+ countercations are reported. In general, these compounds can be prepared from U(NR)(2)I-2(THF)(x) (x = 2 and R = 'Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl-, the [U(NMe)(2)](2 +) cation also reacts with Br- to form stable [NEt4](2)[U(NMe)(2)Br-4] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO2](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh4](2)[U((NBu)-Bu-t)(2)Cl-4] and [PPh4](2)[UO2Cl4]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.

  8. The effects of mapping CT images to Monte Carlo materials on GEANT4 proton simulation accuracy

    SciTech Connect (OSTI)

    Barnes, Samuel; McAuley, Grant; Slater, James; Wroe, Andrew

    2013-04-15

    Purpose: Monte Carlo simulations of radiation therapy require conversion from Hounsfield units (HU) in CT images to an exact tissue composition and density. The number of discrete densities (or density bins) used in this mapping affects the simulation accuracy, execution time, and memory usage in GEANT4 and other Monte Carlo code. The relationship between the number of density bins and CT noise was examined in general for all simulations that use HU conversion to density. Additionally, the effect of this on simulation accuracy was examined for proton radiation. Methods: Relative uncertainty from CT noise was compared with uncertainty from density binning to determine an upper limit on the number of density bins required in the presence of CT noise. Error propagation analysis was also performed on continuously slowing down approximation range calculations to determine the proton range uncertainty caused by density binning. These results were verified with Monte Carlo simulations. Results: In the presence of even modest CT noise (5 HU or 0.5%) 450 density bins were found to only cause a 5% increase in the density uncertainty (i.e., 95% of density uncertainty from CT noise, 5% from binning). Larger numbers of density bins are not required as CT noise will prevent increased density accuracy; this applies across all types of Monte Carlo simulations. Examining uncertainty in proton range, only 127 density bins are required for a proton range error of <0.1 mm in most tissue and <0.5 mm in low density tissue (e.g., lung). Conclusions: By considering CT noise and actual range uncertainty, the number of required density bins can be restricted to a very modest 127 depending on the application. Reducing the number of density bins provides large memory and execution time savings in GEANT4 and other Monte Carlo packages.

  9. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    SciTech Connect (OSTI)

    Huš, Matej; Urbic, Tomaz; Munaò, Gianmarco

    2014-10-28

    Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.

  10. Theory Modeling and Simulation

    SciTech Connect (OSTI)

    Shlachter, Jack

    2012-08-23

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  11. Automated Lattice Perturbation Theory

    SciTech Connect (OSTI)

    Monahan, Christopher

    2014-11-01

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  12. Development of Methods for Reducing the Cost of Density Functional Theory and Time-Dependent Density Functional Theory

    E-Print Network [OSTI]

    Hernandez, Samuel

    2015-01-01

    purified stochastic orbitals (pSO). TDsDFT approximates thefunction as an ensemble of pSO, which can be propagated0.5 ) [7] because fewer pSO orbitals are needed for larger

  13. Mon. Not. R. Astron. Soc. 391, 617623 (2008) doi:10.1111/j.1365-2966.2008.13941.x Smart detectors for Monte Carlo radiative transfer

    E-Print Network [OSTI]

    Baes, Maarten

    2008-01-01

    that is inherent in Monte Carlo radiative transfer simulations. As the typical detectors used in Monte Carlo negligible, we recommend the use of smart detectors in Monte Carlo radiative transfer simulations. Key wordsMon. Not. R. Astron. Soc. 391, 617­623 (2008) doi:10.1111/j.1365-2966.2008.13941.x Smart detectors

  14. Number Theory Seminar

    E-Print Network [OSTI]

    $author.value

    2014-12-03

    Dec 3, 2014 ... TBA, Rachel Davis ... September 26, Rachel Davis .... Dessins d'Enfants · Indiana Pi Bill · Notes and Publications · Number Theory Seminar ...

  15. Effective medium theory

    SciTech Connect (OSTI)

    Krokhin, Arkadii [Univ. of North Texas, Denton, TX (United States)

    2014-04-18

    New applications of the theory of homogenization for heterogeneous metamaterials, in particular for acoustic cloaking and for design and engineering of tunable phononic crystal.

  16. Theory of Relaxor Ferroelectrics

    E-Print Network [OSTI]

    Guzman-Verri, Gian Giacomo

    2012-01-01

    Theory of Thermal Neutron Scattering: the Use of Neutronsdetermined from neutron scattering. [39] A symmetry analysis9, 10] Only recently neutron scattering experiments have

  17. Smith Theory Revisited

    E-Print Network [OSTI]

    1997-10-15

    Smith Theory Revisited. William G. Dwyer. Clarence W. Wilkerson. ?. 1 Introduction. In the late 1930's, P. A. Smith began the investigation of the cohomological.

  18. Spectral Graph Theory

    E-Print Network [OSTI]

    *D. J. Kelleher

    2011-09-30

    Spectral Graph Theory. *D. J. Kelleher2. 2Department of Mathematics. University of Connecticut. UConn— SIGMA Seminar — Fall 2011. D. J. Kelleher. Spectral ...

  19. A Theory of Governance

    E-Print Network [OSTI]

    Bevir, Mark

    2013-01-01

    Trentmann, “The Modern Genealogy of the Consumer: Meanings,2007. Biebricher, T. “Genealogy and Governmentality. ”of Political Theory: The Genealogy of an American Vocation.

  20. p-ADIC ARAKELOV THEORY: LOCAL THEORY

    E-Print Network [OSTI]

    involving "Coleman analysis" on the completions above p. In this part of the paper we only deal. The goal of the local theory is to describe an exten* *sion of this pairing, by giving a Green function G (1.1) niPi, mjQj = nimjG(Pi, Qj) To isolate a canonical as possible Green

  1. Utility Theory Social Intelligence

    E-Print Network [OSTI]

    Polani, Daniel

    Utility Theory Social Intelligence Daniel Polani Utility Theory ­ p.1/15 Utilities: Motivation Consider: game scenario For Instance: 2-or-more players Necessary: development of concept for utilities decisions sequential decisions (time) games Utility The Prototypical Scenario Consider: agent that can take

  2. Density functional theory (DFT) and ab initio molecular orbital calculations have been employed to determine the structures and energies of the isomers of the OH-toluene adduct, the methyl hydroxycyclohexadienyl radical, and their corresponding transitio

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding Low-Cost2DepartmentDelta Dental

  3. Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Mller-Plesset Perturbation

    E-Print Network [OSTI]

    Sussman, Joel L.

    Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density theoretical investigation of the tetramethylammonium(TMA)-benzene and TMA-pyrrole complexes has been performed density in the 5 6 aromatic system of pyrrole is larger than that in the 6 6 system of benzene

  4. The Bulk Channel in Thermal Gauge Theories

    E-Print Network [OSTI]

    Harvey B. Meyer

    2010-02-17

    We investigate the thermal correlator of the trace of the energy-momentum tensor in the SU(3) Yang-Mills theory. Our goal is to constrain the spectral function in that channel, whose low-frequency part determines the bulk viscosity. We focus on the thermal modification of the spectral function, $\\rho(\\omega,T)-\\rho(\\omega,0)$. Using the operator-product expansion we give the high-frequency behavior of this difference in terms of thermodynamic potentials. We take into account the presence of an exact delta function located at the origin, which had been missed in previous analyses. We then combine the bulk sum rule and a Monte-Carlo evaluation of the Euclidean correlator to determine the intervals of frequency where the spectral density is enhanced or depleted by thermal effects. We find evidence that the thermal spectral density is non-zero for frequencies below the scalar glueball mass $m$ and is significantly depleted for $m\\lesssim\\omega\\lesssim 3m$.

  5. Coding theory basics Toric codes

    E-Print Network [OSTI]

    Little, John B.

    Coding theory basics Toric codes Tools from the toric world Higher-dimensional polytopes. Little Toric Varieties in Coding Theory #12;Coding theory basics Toric codes Tools from the toric world(!) John B. Little Toric Varieties in Coding Theory #12;Coding theory basics Toric codes Tools from

  6. Deep inference proof theory equals categorical proof theory minus coherence

    E-Print Network [OSTI]

    Pratt, Vaughan

    Deep inference proof theory equals categorical proof Abstract This paper links deep inference proof theory, as studied by Gugliel* *mi et al., to categorical proof theory in the sense of Lambek et al.. It obs* *erves how deep

  7. M-Theory and Maximally Supersymmetric Gauge Theories

    E-Print Network [OSTI]

    Neil Lambert

    2012-05-21

    In this informal review for non-specalists we discuss the construction of maximally supersymmetric gauge theories that arise on the worldvolumes branes in String Theory and M-Theory. Particular focus is made on the relatively recent construction of M2-brane worldvolume theories. In a formal sense, the existence of these quantum field theories can be viewed as predictions of M-Theory. Their construction is therefore a reinforcement of the ideas underlying String Theory and M-Theory. We also briefly discuss the six-dimensional conformal field theory that is expected to arise on M5-branes. The construction of this theory is not only an important open problem for M-Theory but also a significant challenge to our current understanding of quantum field theory more generally.

  8. Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm

    SciTech Connect (OSTI)

    Miura, Shinichi [Institute for Molecular Science, 38 Myodaiji, Okazaki 444-8585 (Japan)

    2007-03-21

    In this paper, we present a path integral hybrid Monte Carlo (PIHMC) method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids [S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004)] to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Translational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed.

  9. Numerical thermalization in particle-in-cell simulations with Monte-Carlo collisions

    SciTech Connect (OSTI)

    Lai, P. Y.; Lin, T. Y.; Lin-Liu, Y. R.; Chen, S. H.

    2014-12-15

    Numerical thermalization in collisional one-dimensional (1D) electrostatic (ES) particle-in-cell (PIC) simulations was investigated. Two collision models, the pitch-angle scattering of electrons by the stationary ion background and large-angle collisions between the electrons and the neutral background, were included in the PIC simulation using Monte-Carlo methods. The numerical results show that the thermalization times in both models were considerably reduced by the additional Monte-Carlo collisions as demonstrated by comparisons with Turner's previous simulation results based on a head-on collision model [M. M. Turner, Phys. Plasmas 13, 033506 (2006)]. However, the breakdown of Dawson's scaling law in the collisional 1D ES PIC simulation is more complicated than that was observed by Turner, and the revised scaling law of the numerical thermalization time with numerical parameters are derived on the basis of the simulation results obtained in this study.

  10. Calculating alpha Eigenvalues in a Continuous-Energy Infinite Medium with Monte Carlo

    SciTech Connect (OSTI)

    Betzler, Benjamin R. [Los Alamos National Laboratory; Kiedrowski, Brian C. [Los Alamos National Laboratory; Brown, Forrest B. [Los Alamos National Laboratory; Martin, William R. [Los Alamos National Laboratory

    2012-09-04

    The {alpha} eigenvalue has implications for time-dependent problems where the system is sub- or supercritical. We present methods and results from calculating the {alpha}-eigenvalue spectrum for a continuous-energy infinite medium with a simplified Monte Carlo transport code. We formulate the {alpha}-eigenvalue problem, detail the Monte Carlo code physics, and provide verification and results. We have a method for calculating the {alpha}-eigenvalue spectrum in a continuous-energy infinite-medium. The continuous-time Markov process described by the transition rate matrix provides a way of obtaining the {alpha}-eigenvalue spectrum and kinetic modes. These are useful for the approximation of the time dependence of the system.

  11. Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities

    SciTech Connect (OSTI)

    Rasch, Kevin M.; Hu, Shuming; Mitas, Lubos [Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)] [Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)

    2014-01-28

    We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference in the valence fixed-node biases is studied across a set of atoms, molecules, and also Si, C solid crystals. We show that the key features which affect the fixed-node errors are the differences in electron density and the degree of node nonlinearity. The findings reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems, provide new perspectives on the origins of the fixed-node biases in calculations of molecular and condensed systems, and carry implications for pseudopotential constructions for heavy elements.

  12. Quantum Monte Carlo calculations of excited states in A = 6--8 nuclei

    E-Print Network [OSTI]

    Steven C. Pieper; R. B. Wiringa; J. Carlson

    2004-10-13

    A variational Monte Carlo method is used to generate sets of orthogonal trial functions, Psi_T(J^pi,T), for given quantum numbers in various light p-shell nuclei. These Psi_T are then used as input to Green's function Monte Carlo calculations of first, second, and higher excited (J^pi,T) states. Realistic two- and three-nucleon interactions are used. We find that if the physical excited state is reasonably narrow, the GFMC energy converges to a stable result. With the combined Argonne v_18 two-nucleon and Illinois-2 three-nucleon interactions, the results for many second and higher states in A = 6--8 nuclei are close to the experimental values.

  13. Molecular dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tringe, J. W.; Ileri, N.; Levie, H. W.; Stroeve, P.; Ustach, V.; Faller, R.; Renaud, P.

    2015-08-01

    We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spectroscopy (FCS) and by direct imaging of fluorescently-labeled proteins. We first use the ESPResSo Molecular Dynamics code to estimate the surface transport distance for neutral and charged proteins. We then employ a Monte Carlo model to calculate the paths of protein molecules on surfaces and in the bulk liquid transport medium. Our results show that the transport characteristics depend strongly on the degree of molecular surface coverage.more »Atomic force microscope characterization of surfaces exposed to WGA proteins for 1000 s show large protein aggregates consistent with the predicted coverage. These calculations and experiments provide useful insight into the details of molecular motion in confined geometries.« less

  14. MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package

    E-Print Network [OSTI]

    Lin, Jiao Y Y; Granroth, Garrett E; Abernathy, Douglas L; Lumsden, Mark D; Winn, Barry; Aczel, Adam A; Aivazis, Michael; Fultz, Brent

    2015-01-01

    MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering experiments. By adopting modern software engineering practices such as using composite and visitor design patterns for representing and accessing neutron scatterers, and using recursive algorithms for multiple scattering, MCViNE is flexible enough to handle sophisticated neutron scattering problems including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can take advantage of simulation components in linear-chain-based MC ray tracing packages widely used in instrument design and optimization, as well as NumPy-based components that make prototypes useful and easy to develop. These developments have enabled us to carry out detailed simulations of neutron scatteri...

  15. Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

    E-Print Network [OSTI]

    Sahu, DIpen; Majumdar, Liton; Chakrabarti, Sandip K

    2015-01-01

    $H_2$ is the most abundant interstellar species. Its deuterated forms ($HD$ and $D_2$) are also significantly abundant. Huge abundances of these molecules could be explained by considering the chemistry occurring on the interstellar dust. Because of its simplicity, Rate equation method is widely used to study the formation of grain-surface species. However, since recombination efficiency of formation of any surface species are heavily dependent on various physical and chemical parameters, Monte Carlo method would be best method suited to take care of randomness of the processes. We perform Monte Carlo simulation to study the formation of $H_2$, $HD$ and $D_2$ on interstellar ices. Adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts but binding energies of deuterated species are yet to known with certainty. A zero point energy correction exists between hydrogenated and deuterated species which should be considered while modeling the chemistry on the ...

  16. Monte Carlo validation experiments for the gas Cherenkov detectors at the National Ignition Facility and Omega

    SciTech Connect (OSTI)

    Rubery, M. S.; Horsfield, C. J. [Plasma Physics Department, AWE plc, Reading RG7 4PR (United Kingdom)] [Plasma Physics Department, AWE plc, Reading RG7 4PR (United Kingdom); Herrmann, H.; Kim, Y.; Mack, J. M.; Young, C.; Evans, S.; Sedillo, T.; McEvoy, A.; Caldwell, S. E. [Plasma Physics Department, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Plasma Physics Department, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Grafil, E.; Stoeffl, W. [Physics, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)] [Physics, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States); Milnes, J. S. [Photek Limited UK, 26 Castleham Road, St. Leonards-on-sea TN38 9NS (United Kingdom)] [Photek Limited UK, 26 Castleham Road, St. Leonards-on-sea TN38 9NS (United Kingdom)

    2013-07-15

    The gas Cherenkov detectors at NIF and Omega measure several ICF burn characteristics by detecting multi-MeV nuclear ? emissions from the implosion. Of primary interest are ? bang-time (GBT) and burn width defined as the time between initial laser-plasma interaction and peak in the fusion reaction history and the FWHM of the reaction history respectively. To accurately calculate such parameters the collaboration relies on Monte Carlo codes, such as GEANT4 and ACCEPT, for diagnostic properties that cannot be measured directly. This paper describes a series of experiments performed at the High Intensity ? Source (HI?S) facility at Duke University to validate the geometries and material data used in the Monte Carlo simulations. Results published here show that model-driven parameters such as intensity and temporal response can be used with less than 50% uncertainty for all diagnostics and facilities.

  17. A Monte Carlo study of double logarithms in the small x region

    E-Print Network [OSTI]

    Chachamis, G

    2015-01-01

    We investigate the effect of the resummation of collinear double logarithms in the BFKL gluon Green function using the Monte Carlo event generator BFKLex. The resummed collinear terms in transverse momentum space were calculated in Ref. [1] and correspond to the addition to the NLO BFKL kernel of a Bessel function of the first kind whose argument contains the strong coupling and a double logarithm of the ratio of the squared transverse momenta of the reggeized gluons. We discuss how these additional terms improve the collinear convergence of the whole approach and reduce the asymptotic growth with energy of cross sections. Taking advantage of the Monte Carlo implementation, we show how the new results reduce the diffusion of the gluon ladder into infrared and ultraviolet transverse momentum scales, while strongly affecting final state configurations by reducing the mini-jet multiplicity.

  18. Electronic structure of the heavy-fermion caged compound Ce?Pd??X? (X = Si, Ge) studied by density functional theory and photoelectron spectroscopy

    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 f¹more »(Ce³?) component. The spectral weight of f¹ 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

  19. Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy

    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 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 f¹more »(Ce³?) component. The spectral weight of f¹ 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

  20. Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

    SciTech Connect (OSTI)

    Salciccioli, Michael [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Yu, Weiting [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Barteau, Mark A. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Chen, Jingguang G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Vlachos, Dionisios G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST)

    2011-05-25

    Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory (DFT) calculations to identify the differences in reaction pathways between Pt and the more active Ni/Pt bimetallic catalyst. Comparison of the computed transition states indicated three potentially feasible paths from ethylene glycol to C1 oxygenated adsorbates on Pt. While not important on Pt, the pathway to 1,2-dioxyethylene (OCH?CH?O) is favored energetically on the Ni/Pt catalyst. Temperature-programmed desorption (TPD) experiments were conducted with deuterated ethylene glycols for comparison with DFT results. These experiments confirmed that decomposition of ethylene glycol on Pt proceeds via initial O–H bond cleavage, followed by C–H and the second O–H bond cleavages, whereas on the Ni/Pt surface, both O–H bonds are cleaved initially. The results are consistent with vibrational spectra and indicate that tuning of the catalyst surface can selectively control bond breaking. Finally, the significant mechanistic differences in decomposition of polyols compared to that of monoalcohols and hydrocarbons serve to identify general trends in bond scission sequences.

  1. Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling

    E-Print Network [OSTI]

    Adam P. Hughes; Uwe Thiele; Andrew J. Archer

    2015-01-28

    The contribution to the free energy for a film of liquid of thickness $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$ determines whether or not the liquid wets the surface. Note that differentiating $g(h)$ gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating $g(h)$, allowing us to relate the form of $g(h)$ to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on $g(h)$ is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on $g(h)$ of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on $g(h)$ and the associated wetting behaviour of the fluid.

  2. The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units

    SciTech Connect (OSTI)

    Hall, Clifford [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Ji, Weixiao [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)] [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); Blaisten-Barojas, Estela, E-mail: blaisten@gmu.edu [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States) [Computational Materials Science Center, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States); School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 (United States)

    2014-02-01

    We present a CPU–GPU system for runtime acceleration of large molecular simulations using GPU computation and memory swaps. The memory architecture of the GPU can be used both as container for simulation data stored on the graphics card and as floating-point code target, providing an effective means for the manipulation of atomistic or molecular data on the GPU. To fully take advantage of this mechanism, efficient GPU realizations of algorithms used to perform atomistic and molecular simulations are essential. Our system implements a versatile molecular engine, including inter-molecule interactions and orientational variables for performing the Metropolis Monte Carlo (MMC) algorithm, which is one type of Markov chain Monte Carlo. By combining memory objects with floating-point code fragments we have implemented an MMC parallel engine that entirely avoids the communication time of molecular data at runtime. Our runtime acceleration system is a forerunner of a new class of CPU–GPU algorithms exploiting memory concepts combined with threading for avoiding bus bandwidth and communication. The testbed molecular system used here is a condensed phase system of oligopyrrole chains. A benchmark shows a size scaling speedup of 60 for systems with 210,000 pyrrole monomers. Our implementation can easily be combined with MPI to connect in parallel several CPU–GPU duets. -- Highlights: •We parallelize the Metropolis Monte Carlo (MMC) algorithm on one CPU—GPU duet. •The Adaptive Tempering Monte Carlo employs MMC and profits from this CPU—GPU implementation. •Our benchmark shows a size scaling-up speedup of 62 for systems with 225,000 particles. •The testbed involves a polymeric system of oligopyrroles in the condensed phase. •The CPU—GPU parallelization includes dipole—dipole and Mie—Jones classic potentials.

  3. Fully Differential Monte-Carlo Generator Dedicated to TMDs and Bessel-Weighted Asymmetries

    SciTech Connect (OSTI)

    Aghasyan, Mher M.; Avakian, Harut A.

    2013-10-01

    We present studies of double longitudinal spin asymmetries in semi-inclusive deep inelastic scattering using a new dedicated Monte Carlo generator, which includes quark intrinsic transverse momentum within the generalized parton model based on the fully differential cross section for the process. Additionally, we apply Bessel-weighting to the simulated events to extract transverse momentum dependent parton distribution functions and also discuss possible uncertainties due to kinematic correlation effects.

  4. Equation of state of strongly coupled quark--gluon plasma -- Path integral Monte Carlo results

    E-Print Network [OSTI]

    V. S. Filinov; M. Bonitz; Y. B. Ivanov; V. V. Skokov; P. R. Levashov; V. E. Fortov

    2009-05-04

    A strongly coupled plasma of quark and gluon quasiparticles at temperatures from $ 1.1 T_c$ to $3 T_c$ is studied by path integral Monte Carlo simulations. This method extends previous classical nonrelativistic simulations based on a color Coulomb interaction to the quantum regime. We present the equation of state and find good agreement with lattice results. Further, pair distribution functions and color correlation functions are computed indicating strong correlations and liquid-like behavior.

  5. An analysis of 4-quark energies in SU(2) lattice Monte Carlo

    E-Print Network [OSTI]

    Sadataka Furui; Bilal Masud

    1998-09-12

    Energies of four-quark systems with the tetrahedral geometry measured by the static quenched SU(2) lattice Monte Carlo method are analyzed by parametrizing the gluon overlap factor in the form exp(-[bs EA+{\\sqrt bs}FP]) where A and P are the area and the perimeter defined mainly by the positions of the four quarks, bs is the string constant in the 2-quark potentials and E, F are constants.

  6. Maximum likelihood parameter estimation in time series models using sequential Monte Carlo

    E-Print Network [OSTI]

    Yildirim, Sinan

    2013-06-11

    , respectively. This approach is useful to handle the case where the columns of Y are generated sequentially in time, such as in audio signal processing. Usually very large number of columns in Y leads to the necessity of online algorithms to learn the model... .6 (dashed lines). For illustrative purposes, every 1000th estimate is shown . . . . . . . . . . . . . . . . . . . . . . . 130 6.1 Histograms of Monte Carlo estimates of gradients of log p?,?,?? (Y ?,?,?) w.r.t. the parameters of the ?-stable distribution...

  7. Automatic mesh adaptivity for hybrid Monte Carlo/deterministic neutronics modeling of difficult shielding problems

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ibrahim, Ahmad M.; Wilson, Paul P.H.; Sawan, Mohamed E.; Mosher, Scott W.; Peplow, Douglas E.; Wagner, John C.; Evans, Thomas M.; Grove, Robert E.

    2015-06-30

    The CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques dramatically increase the efficiency of neutronics modeling, but their use in the accurate design analysis of very large and geometrically complex nuclear systems has been limited by the large number of processors and memory requirements for their preliminary deterministic calculations and final Monte Carlo calculation. Three mesh adaptivity algorithms were developed to reduce the memory requirements of CADIS and FW-CADIS without sacrificing their efficiency improvement. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as muchmore »geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility. Using these algorithms resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation and, additionally, increased the efficiency of the Monte Carlo simulation by a factor of at least 3.4. The three algorithms enabled this difficult calculation to be accurately solved using an FW-CADIS simulation on a regular computer cluster, eliminating the need for a world-class super computer.« less

  8. Using a Monte-Carlo-based approach to evaluate the uncertainty on fringe projection technique

    E-Print Network [OSTI]

    Molimard, Jérôme

    2013-01-01

    A complete uncertainty analysis on a given fringe projection set-up has been performed using Monte-Carlo approach. In particular the calibration procedure is taken into account. Two applications are given: at a macroscopic scale, phase noise is predominant whilst at microscopic scale, both phase noise and calibration errors are important. Finally, uncertainty found at macroscopic scale is close to some experimental tests (~100 {\\mu}m).

  9. NuWro Monte Carlo generator of neutrino interactions - first electron scattering results

    E-Print Network [OSTI]

    Jakub Zmuda; Krzysztof M. Graczyk; Cezary Juszczak; Jan T. Sobczyk

    2015-11-05

    NuWro Monte Carlo generator of events is presented. It is a numerical environment containing all necessary ingredients to simulate interactions of neutrinos with nucleons and nuclei in realistic experimental situation in wide neutrino energy range. It can be used both for data analysis as well as studies of nuclear effects in neutrino interactions. The first results and functionalities of eWro - module of NuWro dedicated to electron nucleus scattering - are also presented.

  10. Monte Carlo and analytical model predictions of leakage neutron exposures from passively scattered proton therapy

    SciTech Connect (OSTI)

    Pérez-Andújar, Angélica [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States); Zhang, Rui; Newhauser, Wayne [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)

    2013-12-15

    Purpose: Stray neutron radiation is of concern after radiation therapy, especially in children, because of the high risk it might carry for secondary cancers. Several previous studies predicted the stray neutron exposure from proton therapy, mostly using Monte Carlo simulations. Promising attempts to develop analytical models have also been reported, but these were limited to only a few proton beam energies. The purpose of this study was to develop an analytical model to predict leakage neutron equivalent dose from passively scattered proton beams in the 100-250-MeV interval.Methods: To develop and validate the analytical model, the authors used values of equivalent dose per therapeutic absorbed dose (H/D) predicted with Monte Carlo simulations. The authors also characterized the behavior of the mean neutron radiation-weighting factor, w{sub R}, as a function of depth in a water phantom and distance from the beam central axis.Results: The simulated and analytical predictions agreed well. On average, the percentage difference between the analytical model and the Monte Carlo simulations was 10% for the energies and positions studied. The authors found that w{sub R} was highest at the shallowest depth and decreased with depth until around 10 cm, where it started to increase slowly with depth. This was consistent among all energies.Conclusion: Simple analytical methods are promising alternatives to complex and slow Monte Carlo simulations to predict H/D values. The authors' results also provide improved understanding of the behavior of w{sub R} which strongly depends on depth, but is nearly independent of lateral distance from the beam central axis.

  11. Development of Continuous-Energy Eigenvalue Sensitivity Coefficient Calculation Methods in the Shift Monte Carlo Code

    SciTech Connect (OSTI)

    Perfetti, Christopher M [ORNL] [ORNL; Martin, William R [University of Michigan] [University of Michigan; Rearden, Bradley T [ORNL] [ORNL; Williams, Mark L [ORNL] [ORNL

    2012-01-01

    Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the SHIFT Monte Carlo code within the Scale code package. The methods were used for several simple test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods.

  12. Study of predominant hadronic modes of $?$-lepton using a Monte Carlo generator TAUOLA

    E-Print Network [OSTI]

    O. Shekhovtsova

    2015-08-22

    TAUOLA is a Monte Carlo generator dedicated to generating tau-lepton decays and it is used in the analysis of experimental data both at B-factories and LHC. TAUOLA is a long-term project that started in the 90's and has been under development up to now. In this note we discuss the status of the predominant hadronic tau-lepton decays into two ($Br \\simeq 25.52\\%$) and three pions ($Br \\simeq 18.67\\%$).

  13. Dirac Kirchhoff diffraction theory

    E-Print Network [OSTI]

    Ruben Van Boxem; Bart Partoens; Jo Verbeeck

    2013-03-05

    Kirchhoff's scalar diffraction theory is applied throughout photon and electron optics. It is based on the stationary electromagnetic or Schr\\"odinger wave equation, and is useful in describing interference phenomena for both light and matter waves. Here, Kirchhoff's diffraction theory is derived from the relativistic Dirac equation, thus reformulated to work on Dirac spinors. The parallels with the "classic" scalar theory are highlighted, and a basic interpretation of the result obtained for the Fraunhofer diffraction limit is given. The goal of this paper is to emphasize the similarity between the two equations on the most fundamental level.

  14. PROBLEM DEPENDENT DOPPLER BROADENING OF CONTINUOUS ENERGY CROSS SECTIONS IN THE KENO MONTE CARLO COMPUTER CODE

    SciTech Connect (OSTI)

    Hart, S. W. D.; Maldonado, G. Ivan; Celik, Cihangir; Leal, Luiz C

    2014-01-01

    For many Monte Carlo codes cross sections are generally only created at a set of predetermined temperatures. This causes an increase in error as one moves further and further away from these temperatures in the Monte Carlo model. This paper discusses recent progress in the Scale Monte Carlo module KENO to create problem dependent, Doppler broadened, cross sections. Currently only broadening the 1D cross sections and probability tables is addressed. The approach uses a finite difference method to calculate the temperature dependent cross-sections for the 1D data, and a simple linear-logarithmic interpolation in the square root of temperature for the probability tables. Work is also ongoing to address broadening theS (alpha , beta) tables. With the current approach the temperature dependent cross sections are Doppler broadened before transport starts, and, for all but a few isotopes, the impact on cross section loading is negligible. Results can be compared with those obtained by using multigroup libraries, as KENO currently does interpolation on the multigroup cross sections to determine temperature dependent cross-sections. Current results compare favorably with these expected results.

  15. Nonequilibrium candidate Monte Carlo: A new tool for efficient equilibrium simulation

    SciTech Connect (OSTI)

    Nilmeier, Jerome P.; Crooks, Gavin E.; Minh, David D. L.; Chodera, John D.

    2011-11-08

    Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.

  16. Combining Total Monte Carlo and Benchmarks for nuclear data uncertainty propagation on an LFRs safety parameters

    E-Print Network [OSTI]

    Alhassan, Erwin; Duan, Junfeng; Gustavsson, Cecilia; Koning, Arjan; Pomp, Stephan; Rochman, Dimitri; Österlund, Michael

    2013-01-01

    Analyses are carried out to assess the impact of nuclear data uncertainties on keff for the European Lead Cooled Training Reactor (ELECTRA) using the Total Monte Carlo method. A large number of Pu-239 random ENDF-formated libraries generated using the TALYS based system were processed into ACE format with NJOY99.336 code and used as input into the Serpent Monte Carlo neutron transport code to obtain distribution in keff. The keff distribution obtained was compared with the latest major nuclear data libraries - JEFF-3.1.2, ENDF/B-VII.1 and JENDL-4.0. A method is proposed for the selection of benchmarks for specific applications using the Total Monte Carlo approach. Finally, an accept/reject criterion was investigated based on chi square values obtained using the Pu-239 Jezebel criticality benchmark. It was observed that nuclear data uncertainties in keff were reduced considerably from 748 to 443 pcm by applying a more rigid acceptance criteria for accepting random files.

  17. Combining Total Monte Carlo and Benchmarks for nuclear data uncertainty propagation on an LFRs safety parameters

    E-Print Network [OSTI]

    Erwin Alhassan; Henrik Sjöstrand; Junfeng Duan; Cecilia Gustavsson; Arjan Koning; Stephan Pomp; Dimitri Rochman; Michael Österlund

    2013-04-04

    Analyses are carried out to assess the impact of nuclear data uncertainties on keff for the European Lead Cooled Training Reactor (ELECTRA) using the Total Monte Carlo method. A large number of Pu-239 random ENDF-formated libraries generated using the TALYS based system were processed into ACE format with NJOY99.336 code and used as input into the Serpent Monte Carlo neutron transport code to obtain distribution in keff. The keff distribution obtained was compared with the latest major nuclear data libraries - JEFF-3.1.2, ENDF/B-VII.1 and JENDL-4.0. A method is proposed for the selection of benchmarks for specific applications using the Total Monte Carlo approach. Finally, an accept/reject criterion was investigated based on chi square values obtained using the Pu-239 Jezebel criticality benchmark. It was observed that nuclear data uncertainties in keff were reduced considerably from 748 to 443 pcm by applying a more rigid acceptance criteria for accepting random files.

  18. Hamilton-Jacobi Theory in k-Symplectic Field Theories

    E-Print Network [OSTI]

    M. De LeÓn; D. MartÍn De Diego; J. C. Marrero; M. Salgado; S. Vilariño

    2010-05-10

    In this paper we extend the geometric formalism of Hamilton-Jacobi theory for Mechanics to the case of classical field theories in the k-symplectic framework.

  19. Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 methodmore »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.« less

  20. International Snow Science Workshop Grenoble -Chamonix Mont-Blanc -2013 Validating a relationship between avalanche runout distance and frequency

    E-Print Network [OSTI]

    Jamieson, Bruce

    International Snow Science Workshop Grenoble - Chamonix Mont-Blanc - 2013 Validating. INTRODUCTION Snow avalanche risk assessments for development in avalanche terrain require estimates of not just extreme (100 to 300 year), but interim (Snow

  1. Parallel Performance Study of Monte Carlo Photon Transport Code on Shared-, Distributed-, and Distributed-Shared-Memory Architectures

    E-Print Network [OSTI]

    Majumdar, Amit

    there is interest to simulate enormously large Monte Carlo particle transport problems for neutron and photon.e., the end of a time step. Besides absorption, the photons may undergo Thompson scattering. The overall

  2. Monte Carlo radiative transfer simulation for the near-ocean-surface high-resolution downwelling irradiance statistics

    E-Print Network [OSTI]

    Xu, Zao

    We present a numerical study of the near-surface underwater solar light statistics using the state-of-the-art Monte Carlo radiative transfer (RT) simulations in the coupled atmosphere-ocean system. Advanced variance-reduction ...

  3. Using Nuclear data and Monte-Carlo techniques to study areal density and mix in D² inertial confinement fusion implosions

    E-Print Network [OSTI]

    Kurebayashi, Shinya, 1976-

    2004-01-01

    Measurements from three classes of direct-drive implosions at the OMEGA laser system [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] were combined with Monte-Carlo simulations to investigate models for determining ...

  4. Experimental validation and evaluation of uncertainty in the monte carlo modeling of electron irradiation of complex objects 

    E-Print Network [OSTI]

    Tutt, Teresa Elizabeth

    2009-05-15

    Monte Carlo method is an invaluable tool in the field of radiation protection, used to calculate shielding effectiveness, as well as dose for medical applications. With few exceptions, most of the objects currently simulated ...

  5. A Monte Carlo approach to modeling lost person behavior in wilderness areas using a geographic information system 

    E-Print Network [OSTI]

    Erickson, Lori

    1995-01-01

    Monte Carlo modeling techniques using mean information fields (MIF), developed by Torsten Hagerstrand in the 1950s, were integrated with a geographic information system (GIS) to simulate lost person behavior in wilderness areas. Big Bend Ranch State...

  6. Data Modeling and Theory Construction

    E-Print Network [OSTI]

    Jan de Leeuw

    2011-01-01

    MODELING AND THEORY CONSTRUCTION F. Suppe. The Structure ofMODELING AND THEORY CONSTRUCTION JAN DE LEEUW This paper wasMODELING AND THEORY CONSTRUCTION F????? 1. The Scientist

  7. Reverse Engineering Quantum Field Theory

    E-Print Network [OSTI]

    Robert Oeckl

    2012-10-02

    An approach to the foundations of quantum theory is advertised that proceeds by "reverse engineering" quantum field theory. As a concrete instance of this approach, the general boundary formulation of quantum theory is outlined.

  8. Stressed Cooper pairing in QCD at high isospin density: effective Lagrangian and random matrix theory

    E-Print Network [OSTI]

    Takuya Kanazawa; Tilo Wettig

    2014-09-28

    We generalize QCD at asymptotically large isospin chemical potential to an arbitrary even number of flavors. We also allow for small quark chemical potentials, which stress the coincident Fermi surfaces of the paired quarks and lead to a sign problem in Monte Carlo simulations. We derive the corresponding low-energy effective theory in both $p$- and $\\epsilon$-expansion and quantify the severity of the sign problem. We construct the random matrix theory describing our physical situation and show that it can be mapped to a known random matrix theory at low baryon density so that new insights can be gained without additional calculations. In particular, we explain the Silver Blaze phenomenon at high isospin density. We also introduce stressed singular values of the Dirac operator and relate them to the pionic condensate. Finally we comment on extensions of our work to two-color QCD.

  9. A Positive-Weight Next-to-Leading-Order Monte Carlo for e+e- Annihilation to Hadrons

    E-Print Network [OSTI]

    Oluseyi Latunde-Dada; Stefan Gieseke; Bryan Webber

    2007-02-20

    We apply the positive-weight Monte Carlo method of Nason for simulating QCD processes accurate to Next-To-Leading Order to the case of e+e- annihilation to hadrons. The method entails the generation of the hardest gluon emission first and then subsequently adding a `truncated' shower before the emission. We have interfaced our result to the Herwig++ shower Monte Carlo program and obtained better results than those obtained with Herwig++ at leading order with a matrix element correction.

  10. A Monte-Carlo Method without Grid to Compute the Exchange Coefficient in the Double Porosity Model

    E-Print Network [OSTI]

    Boyer, Edmond

    Classification: 76S05 (65C05 76M35) Published in Monte Carlo Methods Appl.. 8:2, 129­147, 2002 Archives, links Methods and Applications 8, 2 (2002) 129-147" #12;F. Campillo and A. Lejay / A Monte Carlo Method witouth consists in transforming (1) into a system: m Pm t = a-Pm - (Pm - Pf), m = Meas(m) Meas() f Pf t = a

  11. Theory Center | Jefferson Lab

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Science Jefferson Lab Theory Center Theoretical research at Jefferson Lab is critical to the lab's efforts to fulfill its scientific mission. A D D I T I O N A L L I N K S:...

  12. Grassmannian and string theory

    E-Print Network [OSTI]

    Albert Schwarz

    1996-12-02

    Infinite-dimensional Grassmannian manifold contains moduli spaces of Riemann surfaces of all genera. This well known fact leads to a conjecture that non-perturbative string theory can be formulated in terms of Grassmannian. We present new facts supporting this hypothesis. In particular, it is shown that Grassmannians can be considered as generalized moduli spaces; this statement permits us to define corresponding "string amplitudes" (at least formally). One can conjecture, that it is possible to explain the relation between non-perturbative and perturbative string theory by means of localization theorems for equivariant cohomology; this conjecture is based on the characterization of moduli spaces, relevant to string theory, as sets consisting of points with large stabilizers in certain groups acting on Grassmannian. We describe an involution on the Grassmannian that could be related to S-duality in string theory.

  13. Radiation doses in cone-beam breast computed tomography: A Monte Carlo simulation study

    SciTech Connect (OSTI)

    Yi Ying; Lai, Chao-Jen; Han Tao; Zhong Yuncheng; Shen Youtao; Liu Xinming; Ge Shuaiping; You Zhicheng; Wang Tianpeng; Shaw, Chris C.

    2011-02-15

    Purpose: In this article, we describe a method to estimate the spatial dose variation, average dose and mean glandular dose (MGD) for a real breast using Monte Carlo simulation based on cone beam breast computed tomography (CBBCT) images. We present and discuss the dose estimation results for 19 mastectomy breast specimens, 4 homogeneous breast models, 6 ellipsoidal phantoms, and 6 cylindrical phantoms. Methods: To validate the Monte Carlo method for dose estimation in CBBCT, we compared the Monte Carlo dose estimates with the thermoluminescent dosimeter measurements at various radial positions in two polycarbonate cylinders (11- and 15-cm in diameter). Cone-beam computed tomography (CBCT) images of 19 mastectomy breast specimens, obtained with a bench-top experimental scanner, were segmented and used to construct 19 structured breast models. Monte Carlo simulation of CBBCT with these models was performed and used to estimate the point doses, average doses, and mean glandular doses for unit open air exposure at the iso-center. Mass based glandularity values were computed and used to investigate their effects on the average doses as well as the mean glandular doses. Average doses for 4 homogeneous breast models were estimated and compared to those of the corresponding structured breast models to investigate the effect of tissue structures. Average doses for ellipsoidal and cylindrical digital phantoms of identical diameter and height were also estimated for various glandularity values and compared with those for the structured breast models. Results: The absorbed dose maps for structured breast models show that doses in the glandular tissue were higher than those in the nearby adipose tissue. Estimated average doses for the homogeneous breast models were almost identical to those for the structured breast models (p=1). Normalized average doses estimated for the ellipsoidal phantoms were similar to those for the structured breast models (root mean square (rms) percentage difference=1.7%; p=0.01), whereas those for the cylindrical phantoms were significantly lower (rms percentage difference=7.7%; p<0.01). Normalized MGDs were found to decrease with increasing glandularity. Conclusions: Our results indicate that it is sufficient to use homogeneous breast models derived from CBCT generated structured breast models to estimate the average dose. This investigation also shows that ellipsoidal digital phantoms of similar dimensions (diameter and height) and glandularity to actual breasts may be used to represent a real breast to estimate the average breast dose with Monte Carlo simulation. We have also successfully demonstrated the use of structured breast models to estimate the true MGDs and shown that the normalized MGDs decreased with the glandularity as previously reported by other researchers for CBBCT or mammography.

  14. Value distribution and potential theory

    E-Print Network [OSTI]

    2015-10-01

    We describe some results of value distribution theory of holomorphic. curves and ... Classical value distribution theory studies the following question: Let f be a.

  15. Integral and Euclidean Ramsey theory

    E-Print Network [OSTI]

    Tressler, Eric

    2010-01-01

    Chapter 2 Ramsey Theory on the Integers . . . . .Chapter 3 Euclidean Ramsey Theory . . . . . . . . 3.1E. G. Straus, Euclidean Ramsey theorems, I, J. Combinatorial

  16. Adventures in Graph Ramsey Theory /

    E-Print Network [OSTI]

    Parrish, Andrew T.

    2013-01-01

    1.1 Additive Ramsey theory . . . . . . . . . . .3.1 Large Ramsey . . . . . . . . . . . . . . .additive- and graph-Ramsey theory 1.3 The compactness

  17. Preemption Games: Theory and Experiment*

    E-Print Network [OSTI]

    Anderson, Steven T; Friedman, Daniel; Oprea, Ryan

    2008-01-01

    of Investment: Extensions of Real Options Theory and Timingand Perraudin, W. , 2003, “Real options and preemption underand the theory of real options. We also characterize simpler

  18. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Evidence Confirms Combustion Theory ALS Evidence Confirms Combustion Theory Print Wednesday, 22 October 2014 11:43 Researchers recently uncovered the first step in the process that...

  19. Deep inference proof theory equals categorical proof theory minus coherence

    E-Print Network [OSTI]

    Pratt, Vaughan

    Deep inference proof theory equals categorical proof theory minus coherence DOMINIC J. D. HUGHES Stanford University October 6, 2004 Abstract This paper links deep inference proof theory, as studied by Guglielmi et al., to categorical proof theory in the sense of Lambek et al.. It observes how deep inference

  20. Geometric control theory, closing lemma, and weak KAM theory

    E-Print Network [OSTI]

    Rifford, Ludovic

    Geometric control theory, closing lemma, and weak KAM theory Ludovic Rifford Universit´e de Nice - Sophia Antipolis Ludovic Rifford Weak KAM Theory in Italy #12;Outline Lecture 1: Geometric control) Lecture 4: Closing Aubry sets Ludovic Rifford Weak KAM Theory in Italy #12;Lecture 1 Geometric control

  1. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · El compostaje se ha usado como Virginia (2007) ­ British Columbia (2009) Uso del compostaje #12;Disposal: Science and Theory · Primera apilamiento Delmarva (2004) #12;Disposal: Science and Theory · El compostaje se usó para proteger una densa

  2. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Se ubica el carretón con el enfriamiento Ventiladores de túnel de viento #12;Disposal: Science and Theory · Se estaciona el remolque en uno: Science and Theory · Se usa un equipo de dos personas para hacer funcionar el sistema: ­ Operario del

  3. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Summary · Foam is currently a viable ­ Foam application directly to cage #12;Disposal: Science and Theory Legal Status of Foam · Procedure depopulation, culling, and euthanasia #12;Disposal: Science and Theory Acknowledgements · USDA AICAP2 · USDA

  4. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Mass Emergency Composting · Basic ­ Create carcass and litter windrow #12;Disposal: Science and Theory Mass Emergency Composting · Basic cover ­ Clean and disinfect house ­ Sample for virus again #12;Disposal: Science and Theory Mass

  5. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Composting · Composting is defined drop #12;Disposal: Science and Theory Composting · Optimal composting ­ Carbon to nitrogen ratio (C;Disposal: Science and Theory Compost Composition · A variety of supplemental carbon materials have been

  6. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foam Generator Setup · Drop off foam generator cart at one end of house #12;Disposal: Science and Theory Foam Generator Setup · Trailer parked generator attached to hose #12;Disposal: Science and Theory Foam Generation Begins · Team of two to operate

  7. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foaming Options · Compressed Air Foam Systems (CAFS) · Foam Blower · Foam Generator · Nozzle Systems #12;Disposal: Science and Theory Compressed ­ Industry owned response team #12;Disposal: Science and Theory Commercial CAFS for Poultry · Poultry

  8. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Opciones para la eliminación · ¿Qué compostaje durante brotes de enfermedades Lista de contenido #12;Disposal: Science and Theory "Ante un brote brotes de IIAP #12;Disposal: Science and Theory · En 2004, se despoblaron 100 millones de aves en todo el

  9. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · El compostaje se define como la: Science and Theory · Compostaje óptimo ­ Relación carbono/nitrógeno (C:N): 20:1 a 35:1 ­ Contenido de Compostaje #12;Disposal: Science and Theory · Se ha utilizado satisfactoriamente una variedad de materiales

  10. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Gassing is a preferred #12;Disposal: Science and Theory Carbon Dioxide Gassing · Carbon dioxide (CO2) one of the standard sensitivity time #12;Disposal: Science and Theory · Argon-CO2 gas depopulation evaluated under laboratory

  11. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Previous Research · Composting, et.al. 2005; Bendfeldt et al., 2006; DeRouchey et al., 2005) #12;Disposal: Science and Theory: Science and Theory Scientific Validation of Composting · Experiment 1 Impact of foam on composting

  12. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory 0 20 40 60 80 100 Compostaje #12;Disposal: Science and Theory · Delmarva fue de las primeras granjas en realizar el compostaje de en EE.UU. en los próximos 10 años. Pionera en compostaje en Delaware #12;Disposal: Science and Theory

  13. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Use of Composting · Composting has ­ British Columbia 2009 #12;Disposal: Science and Theory · Initial farm linked to NY LBM · Two additional and pile procedure Delmarva 2004 #12;Disposal: Science and Theory Delmarva 2004 · Composting used

  14. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Compostaje de aves de corralRouchey et al., 2005) Investigación previa #12;Disposal: Science and Theory · Se ha evaluado y documentado el, bovino Investigación previa #12;Disposal: Science and Theory · Experimento nro. 1 Impacto de la espuma en

  15. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory · Procedimiento básico ­ Desarrollar una pila de carcasas y lecho. Compostaje masivo de emergencia #12;Disposal: Science and Theory de emergencia #12;Disposal: Science and Theory · Desarrollar planes antes de que ocurra una

  16. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Poultry Farm Daily Disposal Methods 0;Disposal: Science and Theory First Composter in Delaware · Delmarva was of the first daily composting · 120 in USA over next 10 years #12;Disposal: Science and Theory Composting Procedure · Mixture ­ 1 ½ to 2

  17. Disposal: Science and Theory Disposal: Science and Theory

    E-Print Network [OSTI]

    Benson, Eric R.

    Disposal: Science and Theory #12;Disposal: Science and Theory Foam Used in Actual Outbreak · Water #12;Disposal: Science and Theory Water Based Foam Culling Demo · First large scale comparison · Two:46 (m:s) #12;Disposal: Science and Theory WV H5N2 AIV 2007 · AIV positive turkeys ­ 25,000 turkey farm

  18. Finite quantum gauge theories

    E-Print Network [OSTI]

    Modesto, Leonardo; Rachwal, Leslaw

    2015-01-01

    We explicitly compute the one-loop exact beta function for a nonlocal extension of the standard gauge theory, in particular Yang-Mills and QED. The theory, made of a weakly nonlocal kinetic term and a local potential of the gauge field, is unitary (ghost-free) and perturbatively super-renormalizable. Moreover, in the action we can always choose the potential (consisting of one "killer operator") to make zero the beta function of running gauge coupling constant. The outcome is "a UV finite theory for any gauge interaction". Our calculations are done in D=4, but the results can be generalized to even or odd spacetime dimensions. We compute the contribution to the beta function from two different killer operators by using two independent techniques, namely the Feynman diagrams and the Barvinsky-Vilkovisky traces. By making the theories finite we are able to solve also the Landau pole problems, in particular in QED. Without any potential the beta function of the one-loop super-renormalizable theory shows a univer...

  19. Finite quantum gauge theories

    E-Print Network [OSTI]

    Leonardo Modesto; Marco Piva; Leslaw Rachwal

    2015-06-20

    We explicitly compute the one-loop exact beta function for a nonlocal extension of the standard gauge theory, in particular Yang-Mills and QED. The theory, made of a weakly nonlocal kinetic term and a local potential of the gauge field, is unitary (ghost-free) and perturbatively super-renormalizable. Moreover, in the action we can always choose the potential (consisting of one "killer operator") to make zero the beta function of running gauge coupling constant. The outcome is "a UV finite theory for any gauge interaction". Our calculations are done in D=4, but the results can be generalized to even or odd spacetime dimensions. We compute the contribution to the beta function from two different killer operators by using two independent techniques, namely the Feynman diagrams and the Barvinsky-Vilkovisky traces. By making the theories finite we are able to solve also the Landau pole problems, in particular in QED. Without any potential the beta function of the one-loop super-renormalizable theory shows a universal Landau pole in the running coupling constant in the ultraviolet regime (UV), regardless of the specific higher-derivative structure. However, the dressed propagator shows neither the Landau pole in the UV, nor the singularities in the infrared regime (IR).

  20. From Superstrings to M Theory

    E-Print Network [OSTI]

    John H. Schwarz

    1998-08-16

    In the strong coupling limit type IIA superstring theory develops an eleventh dimension that is not apparent in perturbation theory. This suggests the existence of a consistent 11d quantum theory, called M theory, which is approximated by 11d supergravity at low energies. In this review we describe some of the evidence for this picture and some of its implications.