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1

MARKOV CHAIN APPROXIMATIONS FOR TRANSITION DENSITIES OF LEVY PROCESSES  

E-Print Network [OSTI]

MARKOV CHAIN APPROXIMATIONS FOR TRANSITION DENSITIES OF L´EVY PROCESSES ALEKSANDAR MIJATOVI for the existence of transition densities of X, we establish sharp convergence rates of the normalised probability class with applications in diverse areas such as mathematical finance, risk management, insurance

2

Crystallization of polyethylene by modified weighted density approximation(MWDA)  

E-Print Network [OSTI]

In this article, we use the modified weighted density approximation to study the crystallization of polyethylene. We also use a direct correlation function of polyethylene based on RISM theory. The free energy of a polyethylene is calculated using density functional theory. The crystallization and solid and liquid density are calculated and finally compared with the prism simulation and experimental results. That shown the result obtained by MWDA is in better agreement, compared with the experimental result than the prism.

Razeghizadeh, Alireza; Lavafpour, Farhad

2015-01-01T23:59:59.000Z

3

Crystallization of polyethylene by modified weighted density approximation(MWDA)  

E-Print Network [OSTI]

In this article, we use the modified weighted density approximation to study the crystallization of polyethylene. We also use a direct correlation function of polyethylene based on RISM theory. The free energy of a polyethylene is calculated using density functional theory. The crystallization and solid and liquid density are calculated and finally compared with the prism simulation and experimental results. That shown the result obtained by MWDA is in better agreement, compared with the experimental result than the prism.

Alireza Razeghizadeh; Vahdat Rafee; Farhad Lavafpour

2015-02-07T23:59:59.000Z

4

Nature's Greatest Puzzles  

SciTech Connect (OSTI)

It is a pleasure to be part of the SLAC Summer Institute again, not simply because it is one of the great traditions in our field, but because this is a moment of great promise for particle physics. I look forward to exploring many opportunities with you over the course of our two weeks together. My first task in talking about Nature's Greatest Puzzles, the title of this year's Summer Institute, is to deconstruct the premise a little bit.

Quigg, Chris; /Fermilab

2005-02-01T23:59:59.000Z

5

Retrocommissioning's Greatest Hits  

E-Print Network [OSTI]

RETROCOMMISSIONING?S GREATEST HITS Tudi Haasl Associate Director PECI Portland, Oregon Amanda Potter Project Manager PECI Portland, Oregon Linda Irvine Program Assistant PECI Portland, Oregon Larry Luskay Project Engineer PECI Portland, Oregon.... The paper draws on three utility funded studies and one government funded study performed by Portland Energy Conservation, Inc. (PECI) over the last six years. The intention for these studies is to demonstrate the enormous potential of cost effective energy...

Haasl, T.; Potter, A.; Irvine, L.

2001-01-01T23:59:59.000Z

6

A mesh-free convex approximation scheme for KohnSham density functional theory  

E-Print Network [OSTI]

A mesh-free convex approximation scheme for Kohn­Sham density functional theory Phanish: Convex approximation scheme Mesh-free methods Kohn­Sham Density functional theory Maximum-entropy a b s t r a c t Density functional theory developed by Hohenberg, Kohn and Sham is a widely accepted

Ortiz, Michael

7

Double-hybrid density-functional theory with meta-generalized-gradient approximations  

E-Print Network [OSTI]

Double-hybrid density-functional theory with meta-generalized-gradient approximations Sidi Ould-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134 of the most accurate approximations for electronic-structure calculations within density- functional theory

Paris-Sud XI, Université de

8

Approximating Probability Density Functions with Mixtures of Truncated Exponentials  

E-Print Network [OSTI]

). Thus, the parameters to be estimated are a 0k , a 1k , a 2k ,a 3k , b (j) 1k ,b (j) 2k and b (j) 3k . Define ? ? (k) (x;? mk ) (abbreviated ? ? (k) (x)) as the initial MTE approximation for PDF f X (x) in interval D k .To estimate the parameters ? mk... = {a 0mk ,a 1mk ,a 2mk ,a 3mk ,b (j) 1mk ,b (j) 2mk ,b (j) 3mk } in (1), the discrete approximation to KL divergence between the standard PDF and the MTE approximation is minimized sub- ject to continuity, probability mass and non-negativity constraints...

Cobb, Barry R.; Shenoy, Prakash P.; Rumi, Rafael

2004-07-01T23:59:59.000Z

9

Density-functional theory of nonuniform classical liquids: An extended modified weighted-density approximation  

E-Print Network [OSTI]

Density-functional theory of nonuniform classical liquids: An extended modified weighted-density the approximationstreat long-rangeand short-rangepotentials. I. INTRODUCTION The density-functional theory of nonuniform of density- functional theory to the problem of freezing of classical liquids,4 and in particular

Likos, Christos N.

10

Range-separated density-functional theory with random phase approximation: Detailed formalism and illustrative applications  

E-Print Network [OSTI]

Range-separated density-functional theory with random phase approximation: Detailed formalism-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional´an, Phys. Rev. Lett. 102, 096404 (2009). Range-separated density-functional theory approaches combining

Boyer, Edmond

11

Error Analysis of Free Probability Approximations to the Density of States of Disordered Systems  

E-Print Network [OSTI]

Theoretical studies of localization, anomalous diffusion and ergodicity breaking require solving the electronic structure of disordered systems. We use free probability to approximate the ensemble-averaged density of states ...

Chen, Jiahao

12

The low-energy nuclear density of states and the saddle point approximation  

E-Print Network [OSTI]

The nuclear density of states plays an important role in nuclear reactions. At high energies, above a few MeV, the nuclear density of states is well described by a formula that depends on the smooth single particle density of states at the Fermi surface, the nuclear shell correction and the pairing energy. In this paper we present an analysis of the low energy behaviour of the nuclear density of states using the saddle point approximation and extensions to it. Furthermore, we prescribe a simple parabolic form for excitation energy, in the low energy limit, which may facilitate an easy computation of level densities.

Sanjay K. Ghosh; Byron K. Jennings

2001-07-30T23:59:59.000Z

13

Modeling of free electronic state density in hydrogenic plasmas based on nearest neighbor approximation  

SciTech Connect (OSTI)

Most conventional atomic models in a plasma do not treat the effect of the plasma on the free-electron state density. Using a nearest neighbor approximation, the state densities in hydrogenic plasmas for both bound and free electrons were evaluated and the effect of the plasma on the atomic model (especially for the state density of the free electron) was studied. The model evaluates the electron-state densities using the potential distribution formed by the superposition of the Coulomb potentials of two ions. The potential from one ion perturbs the electronic state density on the other. Using this new model, one can evaluate the free-state density without making any ad-hoc assumptions. The resulting contours of the average ionization degree, given as a function of the plasma temperature and density, are shifted slightly to lower temperatures because of the effect of the increasing free-state density.

Nishikawa, Takeshi, E-mail: nishikawa.takeshi@okayama-u.ac.jp [Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530 (Japan)

2014-07-15T23:59:59.000Z

14

Superfluid Local Density Approximation: A Density Functional Theory Approach to the Nuclear Pairing Problem  

E-Print Network [OSTI]

I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well as properties of excited states and time-dependent phenomena can be achieved in this manner within a formalism based on microscopic input.

Aurel Bulgac

2012-04-10T23:59:59.000Z

15

Double-hybrid density-functional theory with meta-generalized-gradient approximations  

SciTech Connect (OSTI)

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Mller-Plesset calculations.

Souvi, Sidi M. O., E-mail: sidi.souvi@irsn.fr; Sharkas, Kamal; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Sorbonne Universits, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Thorique, F-75005 Paris (France) [Sorbonne Universits, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Thorique, F-75005 Paris (France); CNRS, UMR 7616, Laboratoire de Chimie Thorique, F-75005 Paris (France)

2014-02-28T23:59:59.000Z

16

Quasi-local-density approximation for a van der Waals energy functional  

E-Print Network [OSTI]

We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$ of an inhomogeneous electronic system can be derived by making a quasilocal approximation for the {\\it interacting} density-density response function $\\chi (\\vec{r},\\vec{r} ^{\\prime},\\omega)$, then using the fluctuation-dissipation theorem and a Feynman coupling-constant integration to generate $E_{xc}$. The first new idea proposed here is to use the same approach except that one makes a quasilocal approximation for the {\\it bare} response $\\chi ^{0}$, rather than for $\\chi $. The interacting response is then obtained by solving a nonlocal screening integral equation in real space. If the nonlocal screening is done at the time-dependent Hartree level, then the resulting energy is an approximation to the full inhomogeneous RPA energy: we show here that the inhomogeneous RPA correlation energy contains a van der Waals term for the case of widely-separated neutral subsystems. The second new idea is to use a particularly simple way of introducing LDA-like local field corrrections into the screening equations, giving a theory which should remain reasonable for all separations of a pair of subsystems, encompassing both the van der Waals limit much as in RPA and the bonding limit much as in LDA theory.

John F. Dobson

2003-11-17T23:59:59.000Z

17

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations  

SciTech Connect (OSTI)

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.

Kraisler, Eli; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)] [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)

2014-05-14T23:59:59.000Z

18

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

SciTech Connect (OSTI)

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.

Chai, Jeng-Da, E-mail: jdchai@phys.ntu.edu.tw [Department of Physics, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China)] [Department of Physics, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China)

2014-05-14T23:59:59.000Z

19

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation  

E-Print Network [OSTI]

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approximation for the short-range exchange-correlation energy with a Hartree-Fock-type long-range exchange and RPA long-range correlation. The RPA correlation energy has been expressed as a ring coupled cluster doubles (rCCD) theory. The resulting analytical gradients have been implemented and tested for geometry optimization of simple molecules and intermolecular charge transfer complexes, where intermolecular interactions are expected to have a non-negligible effect even on geometrical parameters of the monomers.

Mussard, Bastien; ngyn, Jnos G

2015-01-01T23:59:59.000Z

20

Uniform electron gases. II. The generalized local density approximation in one dimension  

SciTech Connect (OSTI)

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r{sub s} and a two-electron hole curvature parameter ? at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Mller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.

Loos, Pierre-Franois, E-mail: pf.loos@anu.edu.au; Ball, Caleb J.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au [Research School of Chemistry, Australian National University, Canberra ACT 0200 (Australia)] [Research School of Chemistry, Australian National University, Canberra ACT 0200 (Australia)

2014-05-14T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Approximating probability density functions in hybrid Bayesian networks with mixtures of truncated exponentials  

E-Print Network [OSTI]

be marginalized in closed form. This allows propagation to be done exactly using the Shenoy-Shafer architecture for computing marginals, with no restrictions on the construction of a join tree. This paper presents MTE potentials that approximate standard PDF...

Cobb, Barry R.; Shenoy, Prakash P.; Rumi, Rafael

2006-09-01T23:59:59.000Z

22

Oak Ridge Removes Laboratory's Greatest Source of Groundwater...  

Broader source: Energy.gov (indexed) [DOE]

Removes Laboratory's Greatest Source of Groundwater Contamination Oak Ridge Removes Laboratory's Greatest Source of Groundwater Contamination May 1, 2012 - 12:00pm Addthis Workers...

23

Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations  

SciTech Connect (OSTI)

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the CG approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the FMT extension version gives a good representation solely at low pressures. Hence, the CG version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.

Malheiro, Carine; Mendiboure, Bruno; Plantier, Frdric; Miqueu, Christelle [Universit Pau et Pays Adour, CNRS, TOTAL - UMR 5150 LFC-R Laboratoire des Fluides Complexes et leurs Rservoirs, BP 1155 PAU, F-64013 (France)] [Universit Pau et Pays Adour, CNRS, TOTAL - UMR 5150 LFC-R Laboratoire des Fluides Complexes et leurs Rservoirs, BP 1155 PAU, F-64013 (France); Blas, Felipe J. [Departamento de Fsica Aplicada, and Centro de Fsica Terica y Matemtica FIMAT, Universidad de Huelva, 21071 Huelva (Spain)] [Departamento de Fsica Aplicada, and Centro de Fsica Terica y Matemtica FIMAT, Universidad de Huelva, 21071 Huelva (Spain)

2014-04-07T23:59:59.000Z

24

The greatest convex minorant of Brownian motion, meander, and bridge  

E-Print Network [OSTI]

This article contains both a point process and a sequential description of the greatest convex minorant of Brownian motion on a finite interval. We use these descriptions to provide new analysis of various features of the convex minorant such as the set of times where the Brownian motion meets its minorant. The equivalence of the these descriptions is non-trivial, which leads to many interesting identities between quantities derived from our analysis. The sequential description can be viewed as a Markov chain for which we derive some fundamental properties.

Pitman, Jim

2010-01-01T23:59:59.000Z

25

Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals  

SciTech Connect (OSTI)

Density functional theory (DFT) calculations of NMR chemical shifts and molecular g-tensors with Gaussian-type orbitals are implemented via second-order energy derivatives within the scalar relativistic zeroth order regular approximation (ZORA) framework. Nonhybrid functionals, standard (global) hybrids, and range-separated (Coulomb-attenuated, long-range corrected) hybrid functionals are tested. Origin invariance of the results is ensured by use of gauge-including atomic orbital (GIAO) basis functions. The new implementation in the NWChem quantum chemistry package is verified by calculations of nuclear shielding constants for the heavy atoms in HX (X=F, Cl, Br, I, At) and H2X (X = O, S, Se, Te, Po), and Te chemical shifts in a number of tellurium compounds. The basis set and functional dependence of g-shifts is investigated for 14 radicals with light and heavy atoms. The problem of accurately predicting F NMR shielding in UF6-nCln, n = 1 to 6, is revisited. The results are sensitive to approximations in the density functionals, indicating a delicate balance of DFT self-interaction vs. correlation. For the uranium halides, the results with the range-separated functionals are mixed.

Aquino, Fredy W.; Govind, Niranjan; Autschbach, Jochen

2011-10-01T23:59:59.000Z

26

e/a classification of HumeRothery Rhombic Triacontahedron-type approximants based on all-electron density functional theory calculations  

SciTech Connect (OSTI)

There are three key electronic parameters in elucidating the physics behind the HumeRothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/12/12/1 (N?=?680) and 1/11/11/1 (N?=?160162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/12/12/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/11/11/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with ?=?50, 46 and 42; and were claimed to obey the e/a?=?2.30, 2.102.15 and 1.701.80 rules, respectively.

Mizutani, U.; Inukai, M.; Sato, H.; Zijlstra, E.S.; Lin, Q.

2014-05-16T23:59:59.000Z

27

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections  

SciTech Connect (OSTI)

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

Mardirossian, Narbe; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)] [Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2014-05-14T23:59:59.000Z

28

Climate change is one of the greatest threats facing us today. CICERO's mission  

E-Print Network [OSTI]

Climate change is one of the greatest threats facing us today. CICERO's mission is to provide reliable and comprehensive knowledge about all aspects of the climate change problem. Foto: Scanpix #12;Climate change is one of the greatest threats facing us today. CICERO's mission is to provide reliable

Johansen, Tom Henning

29

Fish Species of Greatest Conservation Need in Iowa's Nonwadeable Rivers: Distribution, Relative Abundance, and Influences from  

E-Print Network [OSTI]

Fish Species of Greatest Conservation Need in Iowa's Nonwadeable Rivers: Distribution, Relative of fish species of greatest conservation need in Iowa's nonwadeable rivers. · Evaluate the influence of potential movement barriers and anthropogenic stressors on fish distributions in Iowa's nonwadeable rivers

Koford, Rolf R.

30

STUDENT GOVERNMENT ASSOCIATION The Student Government Association, or "SGA", has the greatest student representative  

E-Print Network [OSTI]

_____________________________________________________________________________ STUDENT GOVERNMENT ASSOCIATION The Student Government Association, or "SGA", has the greatest student representative authority on campus. The Student Government Association receives a $4.50 per student per quarter student-assessed fee

Selmic, Sandra

31

Inland lakes constitute one of our greatest natural resources. They are immensely popular features,  

E-Print Network [OSTI]

Inland lakes constitute one of our greatest natural resources. They are immensely popular features lakes increasingly are being threatened. Declining water quality, nuisance al- gae blooms, excessive weed growths, deteriorating fish- eries, sediment infilling, eutrophication, contamina- tion, shoreline

Liskiewicz, Maciej

32

The exact computation of a greatest common divisor via a generalized Sylvester matrix  

E-Print Network [OSTI]

THE EXACT COMPUTATION OF A GREATEST COMMON DIVISOR VIA A GENERALIZED SYLVESTER MATRIX A Thesis by FREDERICK WILLIAM GORDON Submitted to the Graduate College of Texas A1IM University in partial fulfillment of the requirement for the degree... of MASTER OF SCIENCE August 1981 Major Subject; Electrical Engineering THE EXACT COMPUTATION OF A GREATEST COMMON DIVISOR VIA A GENERALIZED SYLVESTER MATRIX A Thesis by FREDERICK WILLIAM GORDON Approved as to style and content by: (Chairman...

Gordon, Frederick William

1981-01-01T23:59:59.000Z

33

Invasive species Invasive species have been described as the second-greatest  

E-Print Network [OSTI]

Invasive species Invasive species have been described as the second-greatest extinction species a major cause of animal extinctions, or has the extinction threat of invasive species been exaggerated? By what mechanisms have invasive species driven animal species to extinction? Are certain animal

Davis, Mark A.

34

Fast Approximate Convex Decomposition  

E-Print Network [OSTI]

Approximate convex decomposition (ACD) is a technique that partitions an input object into "approximately convex" components. Decomposition into approximately convex pieces is both more efficient to compute than exact convex decomposition and can...

Ghosh, Mukulika

2012-10-19T23:59:59.000Z

35

Gedanken densities and exact constraints in density functional theory  

SciTech Connect (OSTI)

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGAs. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States) [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States); Ruzsinszky, Adrienn; Sun, Jianwei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)] [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Burke, Kieron [Department of Chemistry and Department of Physics, University of California, Irvine, California 92697 (United States)] [Department of Chemistry and Department of Physics, University of California, Irvine, California 92697 (United States)

2014-05-14T23:59:59.000Z

36

Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory  

SciTech Connect (OSTI)

A link between density and pair density functional theories is presented. Density and pair density scaling are used to derive the Euler equation in both theories. Density scaling provides a constructive way of obtaining approximations for the Pauli potential. The Pauli potential (energy) of the density functional theory is expressed as the difference of the scaled and original exchange-correlation potentials (energies).

Nagy, A. [Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen (Hungary)

2011-09-15T23:59:59.000Z

37

Pair densities in density functional theory  

E-Print Network [OSTI]

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact universal map from density to pair density. We show that many common functionals, including the most basic version of the LDA (Dirac exchange with no correlation contribution), arise from particular approximations of this map. We develop an algorithm to compute the map numerically, and apply it to one-parameter families {a*rho(a*x)} of one-dimensional homogeneous and inhomogeneous single-particle densities. We observe that the pair density develops remarkable multiscale patterns which strongly depend on both the particle number and the "width" 1/a of the single-particle density. The simulation results are confirmed by rigorous asymptotic results in the limiting regimes a>>1 and a<<1. For one-dimensional homogeneous systems, we show that the whole spectrum of patterns is rep...

Chen, Huajie

2015-01-01T23:59:59.000Z

38

Approximation of Stochastic Process  

E-Print Network [OSTI]

May 8, 2012 ... The approximation of stochastic processes by trees is an important topic in ... process ? is replaced by a finitely valued stochastic scenario...

Alois Pichler

2012-05-08T23:59:59.000Z

39

Bethe free-energy approximations for disordered quantum systems  

E-Print Network [OSTI]

Given a locally consistent set of reduced density matrices, we construct approximate density matrices which are globally consistent with the local density matrices we started from when the trial density matrix has a tree structure. We employ the cavity method of statistical physics to find the optimal density matrix representation by slowly decreasing the temperature in an annealing algorithm, or by minimizing an approximate Bethe free energy depending on the reduced density matrices and some cavity messages originated from the Bethe approximation of the entropy. We obtain the classical Bethe expression for the entropy within a naive (mean-field) approximation of the cavity messages, which is expected to work well at high temperatures. In the next order of the approximation, we obtain another expression for the Bethe entropy depending only on the diagonal elements of the reduced density matrices. In principle, we can improve the entropy approximation by considering more accurate cavity messages in the Bethe approximation of the entropy. We compare the annealing algorithm and the naive approximation of the Bethe entropy with exact and approximate numerical simulations for small and large samples of the random transverse Ising model on random regular graphs.

I. Biazzo; A. Ramezanpour

2014-07-08T23:59:59.000Z

40

Density-dependent covariant energy density functionals  

SciTech Connect (OSTI)

Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

Lalazissis, G. A. [Physics Department, Aristotle University of Thessaloniki, GR-54124 (Greece)

2012-10-20T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
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41

A common visual metric for approximate number and density  

E-Print Network [OSTI]

is largely determined by the number of objects, whereas low SF energy depends more on the area occupied, Canada H3A 1A1; d Applied Vision Research Centre, City University, London EC1V 0HB, United Kingdom; and e response of mechanisms tuned to low and high spatial frequencies (SFs), because energy at high SFs

Kingdom, Frederick A. A.

42

DENSITY FUNCTIONAL THEORY OF FIELD THEORETICAL SYSTEMS  

E-Print Network [OSTI]

DENSITY FUNCTIONAL THEORY OF FIELD THEORETICAL SYSTEMS E. Engel Inst. fur Theor. Physik background of relativistic density functional theory is emphasized and its consequences for relativistic Kohn-Sham equations are shown. The local density approximation for the exchange energy functional is reviewed

Engel, Eberhard

43

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

SciTech Connect (OSTI)

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 HOCl{sup ?} and HOH{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.

Kim, Min-Cheol; Sim, Eunji, E-mail: esim@yonsei.ac.kr [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of)] [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States)] [Department of Chemistry, University of California, Irvine, California 92697 (United States)

2014-05-14T23:59:59.000Z

44

"The Most Hazardous and Dangerous and Greatest Adventure on Which Man Has Ever Embarked": The Frontier in Presidential Pro-Space Discourse, 1957-1963  

E-Print Network [OSTI]

The Most Hazardous and Dangerous and Greatest Adventure on Which Man Has Ever Embarked: The Frontier in Presidential Pro-Space Discourse, 1957-1963 By Amy Beth Leyerzapf Submitted to the graduate degree program in Communication Studies....D. ________________________________ Dr. Jerry Bailey, Ed.D. Date Defended: September 1, 2011 ii The Dissertation Committee for Amy Beth Leyerzapf certifies that this is the approved version of the following dissertation: The Most Hazardous and Dangerous...

Leyerzapf, Amy Beth

2011-12-31T23:59:59.000Z

45

Uniform asymptotic approximations of integrals  

E-Print Network [OSTI]

In this thesis uniform asymptotic approximations of integrals are discussed. In order to derive these approximations, two well-known methods are used i.e., the saddle point method and the Bleistein method. To start with ...

Khwaja, Sarah Farid

2014-07-01T23:59:59.000Z

46

Quantum critical benchmark for density functional theory  

E-Print Network [OSTI]

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value. Highly accurate energy components and potentials of Kohn-Sham density functional theory are given, as well as a useful parametrization of the critical density. The challenges for density functional approximations and the strength of correlation are also discussed.

Paul E. Grabowski; Kieron Burke

2014-08-09T23:59:59.000Z

47

Phenomenological Relativistic Energy Density Functionals  

SciTech Connect (OSTI)

The framework of relativistic nuclear energy density functionals is applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of beta-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure is explored using the fully consistent quasiparticle random-phase approximation based on the relativistic Hartree-Bogoliubov model. Recent applications of energy density functionals with explicit density dependence of the meson-nucleon couplings are presented.

Lalazissis, G. A.; Kartzikos, S. [Physics Department, Aristotle University of Thessaloniki (Greece); Niksic, T.; Paar, N.; Vretenar, D. [Physics Department, University of Zagreb (Croatia); Ring, P. [Physics Department, TU Muenchen, Garching (Germany)

2009-08-26T23:59:59.000Z

48

Relativistic Random Phase Approximation At Finite Temperature  

SciTech Connect (OSTI)

The fully self-consistent finite temperature relativistic random phase approximation (FTRRPA) has been established in the single-nucleon basis of the temperature dependent Dirac-Hartree model (FTDH) based on effective Lagrangian with density dependent meson-nucleon couplings. Illustrative calculations in the FTRRPA framework show the evolution of multipole responses of {sup 132}Sn with temperature. With increased temperature, in both monopole and dipole strength distributions additional transitions appear in the low energy region due to the new opened particle-particle and hole-hole transition channels.

Niu, Y. F. [State Key Laboratory for Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Physics Department, Faculty of Science, University of Zagreb (Croatia); Paar, N.; Vretenar, D. [Physics Department, Faculty of Science, University of Zagreb (Croatia); Meng, J. [State Key Laboratory for Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China)

2009-08-26T23:59:59.000Z

49

Time-dependent density-functional theory for open systems  

E-Print Network [OSTI]

By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the self-energy density functionals, the complete second order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed.

Xiao Zheng; Fan Wang; Chi Yung Yam; Yan Mo; GuanHua Chen

2007-02-27T23:59:59.000Z

50

Approximation Algorithms for Covering Problems  

E-Print Network [OSTI]

?-approximation for general CIP with {0, 1} variables [24].details of an extension to CIP with general upper bounds onCovering Integer Programs ( CIP ). Given a non-negative cost

Koufogiannakis, Christos

2009-01-01T23:59:59.000Z

51

Mechanism design with approximate types  

E-Print Network [OSTI]

In mechanism design, we replace the strong assumption that each player knows his own payoff type exactly with the more realistic assumption that he knows it only approximately: each player i only knows that his true type ...

Zhu, Zeyuan Allen

2012-01-01T23:59:59.000Z

52

Transient approximations in queueing networks  

E-Print Network [OSTI]

TRANSIENT APPROXIMATIONS IN QUEUEING NETWORKS A Thesis by JOHN MICHAEL ANDREWARTHA Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of MASTER OF SCIENCE May 1989... Major Subject: Electrical Engineering TRANSIENT APPROXIMATIONS IN QUEUEING NETWORKS A Thesis JOHN MICHAEL ANDREWARTHA Approved as to style and content by: P. E. Cantrell (Chair of Committee) m P7~ W. K. Tsai (Member) J. D. Gibson (Member) R...

Andrewartha, John Michael

1989-01-01T23:59:59.000Z

53

A current density distribution tool  

E-Print Network [OSTI]

. I. INTRODUCTION Current density distribution is an important consideration for those involved in electrochemical systems and electroplating in particular. In the printed wiring board (PWB) business, great emphasis is placed on the study of current... exist. Numerical techniques on the other hand, are usually easy to implement and are easily applicable to microcomputers. Their disadvantage as with any approximation technique is that the exactness of the results with This document follows the style...

Jagush, Frederic A.

1989-01-01T23:59:59.000Z

54

Gluon Condensate in Pion Superfluid beyond Mean Field Approximation  

E-Print Network [OSTI]

We study gluon condensate in a pion superfluid, through calculating the equation of state of the system in the Nambu-Jona-Lasinio model. While in mean field approximation the growing pion condensate leads to an increasing gluon condensate, meson fluctuations reduce the gluon condensate and the broken scalar symmetry can be smoothly restored at finite isospin density.

Yin Jiang; Pengfei Zhuang

2011-03-04T23:59:59.000Z

55

Ancilla Approximable Quantum State Transformations  

E-Print Network [OSTI]

We consider the transformations of quantum states obtainable by a process of the following sort. Combine the given input state with a specially prepared initial state of an auxiliary system. Apply a unitary transformation to the combined system. Measure the state of the auxiliary subsystem. If (and only if) it is in a specified final state, consider the process successful, and take the resulting state of the original (principal) system as the result of the process. We review known information about exact realization of transformations by such a process. Then we present results about approximate realization of finite partial transformations. We consider primarily the issue of approximation to within a specified positive epsilon, but we also address the question of arbitrarily close approximation.

Andreas Blass; Yuri Gurevich

2014-03-30T23:59:59.000Z

56

Quasiclassical Born-Oppenheimer approximations  

E-Print Network [OSTI]

We discuss several problems in quasiclassical physics for which approximate solutions were recently obtained by a new method, and which can also be solved by novel versions of the Born-Oppenheimer approximation. These cases include the so-called bouncing ball modes, low angular momentum states in perturbed circular billiards, resonant states in perturbed rectangular billiards, and whispering gallery modes. Some rare, special eigenstates, concentrated close to the edge or along a diagonal of a nearly rectangular billiard are found. This kind of state has apparently previously escaped notice.

Oleg Zaitsev; R. Narevich; R. E. Prange

2000-09-29T23:59:59.000Z

57

Non-ideal boson system in the Gaussian approximation  

SciTech Connect (OSTI)

We investigate ground-state and thermal properties of a system of non-relativistic bosons interacting through repulsive, two-body interactions in a self-consistent Gaussian mean-field approximation which consists in writing the variationally determined density operator as the most general Gaussian functional of the quantized field operators. Finite temperature results are obtained in a grand canonical framework. Contact is made with the results of Lee, Yang, and Huang in terms of particular truncations of the Gaussian approximation. The full Gaussian approximation supports a free phase or a thermodynamically unstable phase when contact forces and a standard renormalization scheme are used. When applied to a Hamiltonian with zero range forces interpreted as an effective theory with a high momentum cutoff, the full Gaussian approximation generates a quasi-particle spectrum having an energy gap, in conflict with perturbation theory results. {copyright} 1997 Academic Press, Inc.

Tommasini, P.R. [Institute for Theoretical Atomic and Molecular Physics, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138 (United States)] [Institute for Theoretical Atomic and Molecular Physics, Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138 (United States); de Toledo Piza, A.F. [Instituto de Fisica, Universidade de Sao Paulo, C.P. 66318, 05389-970 Sao Paulo, SP, (Brasil)] [Instituto de Fisica, Universidade de Sao Paulo, C.P. 66318, 05389-970 Sao Paulo, SP, (Brasil)

1997-01-01T23:59:59.000Z

58

1 Density Functional Theory for Emergents Robert O. Jones  

E-Print Network [OSTI]

1 Density Functional Theory for Emergents Robert O. Jones Peter-Gr¨unberg-Institut PGI-1 and German the widespread use of density functional (DF) theory in materials science and chemistry and the physical insight as basic variable 3 3 An "approximate practical method" 5 4 Density functional formalism 7 4.1 Single

59

Approximate convex decomposition and its applications  

E-Print Network [OSTI]

in representations with an unmanageable number of components. In this work, we have developed an approximate technique, called Approximate Convex Decomposition (ACD), which decomposes a given polygon or polyhedron into "approximately convex" pieces that may provide...

Lien, Jyh-Ming

2009-05-15T23:59:59.000Z

60

Approximating Metal-Insulator Transitions  

E-Print Network [OSTI]

We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate metal-insulator transitions (MIT) at the finite iteration steps. We also report evidence on mobility edges which are at variance to the celebrated Aubry-Andre model. The dynamics near the MIT shows a critical slowing down of the ballistic group velocity in the metallic phase similar to the divergence of the localization length in the insulating phase.

C. Danieli; K. Rayanov; B. Pavlov; G. Martin; S. Flach

2014-05-06T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

The temperature dependence of equilibrium plasma density  

E-Print Network [OSTI]

Temperature dependence of an electron-nuclear plasma equilibrium density is considered basing on known approaches, which are given in (1)(2). It is shown that at a very high temperature, which is characteristic for a star interior, the equilibrium plasma density is almost constant and equals approximately to $10^{25}$ particles per $cm^3$. At a relatively low temperature, which is characteristic for star surface, the equilibrium plasma density is in several orders lower and depends on temperature as $T^{3/2}$.

B. V. Vasiliev

2002-03-17T23:59:59.000Z

62

How to Calculate Molecular Column Density  

E-Print Network [OSTI]

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we describe the basic physics behind the radiative and collisional excitation of molecules and the radiative transfer of their emission, we derive a general expression for the molecular column density. As the calculation of the molecular column density involves a knowledge of the molecular energy level degeneracies, rotational partition functions, dipole moment matrix elements, and line strengths, we include generalized derivations of these molecule-specific quantities. Given that approximations to the column density equation are often useful, we explore the optically thin, optically thick, and low-frequency limits to our derived general molecular column density relation. We also evaluate the limitations of the common assumption that the molecular excitation temperature is con...

Mangum, Jeffrey G

2015-01-01T23:59:59.000Z

63

Diffusion Approximation of Radiative Transfer Problems with Guillaume Bal \\Lambda Leonid Ryzhik y  

E-Print Network [OSTI]

propagation. The radiative transport equation for the evolution of the average phase space energy density a Ryzhik y September 16, 1998 Abstract We derive the diffusion approximation of transport equations with discontinuities at interfaces. The transport equations model the energy density of acoustic waves. The waves

Bal, Guillaume

64

The benchmark of gutzwiller density functional theory in hydrogen systems  

SciTech Connect (OSTI)

We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures.

Yao, Y.; Wang, Cai-Zhuang; Ho, Kai-Ming

2012-02-23T23:59:59.000Z

65

Reflectance Function Approximation for Material Classification  

E-Print Network [OSTI]

Reflectance Function Approximation for Material Classification Edward Wild CS 766 Final Project This report summarizes the results of a project to approximate reflectance functions and classify materials to classify materials. Classification algorithms are proposed to deal with unseen materials. Experimental

Dyer, Charles R.

66

ORIGINAL ARTICLE Approximate Truth and Descriptive Nesting  

E-Print Network [OSTI]

ORIGINAL ARTICLE Approximate Truth and Descriptive Nesting Jeffrey Alan Barrett Received: 7 July. This paper presents a notion of local probable approximate truth in terms of descriptive nesting relations

Barrett, Jeffrey A.

67

Fast Local Approximation to Global Illumination  

E-Print Network [OSTI]

based technique #12;Approach to Shadows · Assume: ­ Approximate shadow umbra with hard shadow ­ Object

Wyman, Chris

68

Kinetic Modeling and Thermodynamic Closure Approximation of ...  

E-Print Network [OSTI]

Oct 5, 2007 ... Kinetic Modeling and Thermodynamic Closure. Approximation of Liquid Crystal Polymers. Haijun Yu. Program in Applied and Computational...

2007-10-03T23:59:59.000Z

69

Equation for liquid density  

SciTech Connect (OSTI)

Saturated liquid densities for organic chemicals are given as functions of temperature using a modified Rackett equation.

Yaws, C.L.; Yang, H.C.; Hopper, J.R.; Cawley, W.A. (Lamar Univ., Beaumont, TX (US))

1991-01-01T23:59:59.000Z

70

Direct Observation of Born-Oppenheimer Approximation  

E-Print Network [OSTI]

Direct Observation of Born-Oppenheimer Approximation Breakdown in Carbon Nanotubes Adam W of the theoretically predicted breakdown of the Born-Oppenheimer approximation in individual single-walled carbon nanotubes. The Born-Oppenheimer (BO) or adiabatic approximation is widely used to simplify the very complex

Cronin, Steve

71

Mathematical Analysis of Born{Oppenheimer Approximations  

E-Print Network [OSTI]

Mathematical Analysis of Born{Oppenheimer Approximations George A. Hagedorn and Alain Joye concerning Born{Oppenheimer approximations in molecular quantum mechanics. Introduction The goal of this paper is to review rigorous mathematical results concerning Born{Oppenheimer approximations. We make

Hagedorn, George A.

72

Density functional theory for self-bound systems  

E-Print Network [OSTI]

The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the adiabatic approximation to account for the center of mass motion.

Nir Barnea

2007-11-06T23:59:59.000Z

73

High density effective theory on the lattice  

E-Print Network [OSTI]

Long-range interactions in finite density QCD necessitate a non-perturbative approach in order to reliably map out the key features and spectrum of the QCD phase diagram. However, the complex nature of the fermion determinant in this sector prohibits the use of established Monte Carlo techniques that utilize importance sampling. Whilst significant progress has been made in the low density, high temperature region, this remains a considerable challenge at mid to high density. At large chemical potential, QCD can be approximated using high density effective theory which is free from the sign problem at leading order. We investigate the implementation of this theory on the lattice in conjunction with existing re-weighting techniques.

A. Dougall

2007-10-08T23:59:59.000Z

74

Unambiguous exchange-correlation energy density Kieron Burke,a)  

E-Print Network [OSTI]

density approximation LDA , the conventional form is eXC unif (r) , the exchange-correlation energy the following definition of an energy density: eXC wave fn. r d3 r P r,r r r 2 r r 1 2 2 r,r s r,r r r , 2 whereUnambiguous exchange-correlation energy density Kieron Burke,a) Federico G. Cruz, and Kin-Chung Lam

Burke, Kieron

75

Gaussian approximation to the condensation of the interacting Bose gas  

E-Print Network [OSTI]

The effective action formalism of quantum field theory is used to study the properties of the non-relativistic interacting Bose gas. The Gaussian approximation is formulated by calculating the effective action to the first order of the optimized expansion. In the homogeneous limit the method respects the Hughenholz-Pines theorem, leading to the gapless spectrum both for excitations and for density fluctuations. Renormalization is carried out by adopting dimensional regularization. The results for critical temperature are compared with that obtained in the loop expansion.

Anna Okopi?ska

2003-09-29T23:59:59.000Z

76

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory  

E-Print Network [OSTI]

and time-dependent density functional theory excitation energies, including charge-transfer excited states energies within time-dependent density functional theory, is systematically evaluated, and optimal values. THEORETICAL BACKGROUND Generalized gradient approximations GGAs in density functional theory DFT are quite

Herbert, John

77

Born-Oppenheimer approximation in open systems  

E-Print Network [OSTI]

We generalize the standard Born-Oppenheimer approximation to the case of open quantum systems. We define the zeroth order Born-Oppenheimer approximation of an open quantum system as the regime in which its effective Hamiltonian can be diagonalized with fixed slowly changing variables. We then establish validity and invalidity conditions for this approximation for two kinds of dissipations--the spin relaxation and the dissipation of center-of-mass motion. As an example, the Born-Oppenheimer approximation of a two-level open system is analyzed.

X. L. Huang; X. X. Yi

2009-09-16T23:59:59.000Z

78

Finite Element Approximation of Coupled Seismic and ...  

E-Print Network [OSTI]

numerical approximation of coupled seismic and electromagnetic waves in 2D bounded fluid- saturated porous media, with absorbing boundary conditions at...

2009-02-15T23:59:59.000Z

79

Finite element approximation of coupled seismic and ...  

E-Print Network [OSTI]

layer, having a thickness of about 10 nm. Finite element approximation of coupled seismic and electromagnetic waves in gas hydrate-bearing sediments p.

zyserman

80

Optimal Tree Approximation with Wavelets Richard Baraniuk  

E-Print Network [OSTI]

simply represented: the energy from a singularity localizes along one branch of the tree (see Figure 1Optimal Tree Approximation with Wavelets Richard Baraniuk Department of Electrical and Computer on trees and point out that an optimal tree approximant exists and is easily computed. The optimal tree

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Density functional theory of electrowetting  

E-Print Network [OSTI]

The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that electrowetting is not an electrocapillarity effect, i.e., it cannot be consistently understood in terms of the variation of the substrate-fluid interfacial tension with the electrostatic substrate potential, but it is related to the depth of the effective interface potential. The key feature, which has been overlooked so far and which occurs naturally in the density functional approach is the structural change of a fluid if it is brought into contact with another fluid. These structural changes occur in the present context as the formation of finite films of one fluid phase in between the substrate and the bulk of the other fluid phase. The non-vanishing Donnan potentials (Galvani potential differences) across such film-bulk fluid interfaces, which generically occur due to an unequal partitioning of ions as a result of differences of solubility contrasts, lead to correction terms in the electrowetting equation, which become relevant for sufficiently small substrate potentials. Whereas the present density functional approach confirms the commonly used electrocapillarity-based electrowetting equation as a good approximation for the cases of metallic electrodes or electrodes coated with a hydrophobic dielectric in contact with an electrolyte solution and an ion-free oil, a significantly reduced tendency for electrowetting is predicted for electrodes coated with a dielectric which is hydrophilic or which is in contact with two immiscible electrolyte solutions.

Markus Bier; Ingrid Ibagon

2014-02-10T23:59:59.000Z

82

Approximating the Conditional Density Given Large Observed Values via a Multivariate Extremes Framework, with Application to  

E-Print Network [OSTI]

model for the angular measure, we apply our method to nitrogen dioxide measurements in metropolitan mea- sure, Air pollution, Nitrogen dioxide monitoring. 1 Introduction and Motivation Nitrogen dioxide

Cooley, Dan

83

approximate exchange-energy densities: Topics by E-print Network  

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

previously Phys. Rev. B 74, 205121 (2006) produces results which compare favorably with maximum entropy and even give analytic continuations of Green functions to the unphysical...

84

Approximate error conjugation gradient minimization methods  

DOE Patents [OSTI]

In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

Kallman, Jeffrey S

2013-05-21T23:59:59.000Z

85

Formalising the Slow-Roll Approximation in Inflation  

E-Print Network [OSTI]

The meaning of the inflationary slow-roll approximation is formalised. Comparisons are made between an approach based on the Hamilton-Jacobi equations, governing the evolution of the Hubble parameter, and the usual scenario based on the evolution of the potential energy density. The vital role of the inflationary attractor solution is emphasised, and some of its properties described. We propose a new measure of inflation, based upon contraction of the comoving Hubble length as opposed to the usual e-foldings of physical expansion, and derive relevant formulae. We introduce an infinite hierarchy of slow-roll parameters, and show that only a finite number of them are required to produce results to a given order. The extension of the slow-roll approximation into an analytic slow-roll expansion, converging on the exact solution, is provided. Its role in calculations of inflationary dynamics is discussed. We explore rational-approximants as a method of extending the range of convergence of the slow-roll expansion up to, and beyond, the end of inflation.

Andrew R. Liddle; Paul Parsons; John D. Barrow

1994-08-04T23:59:59.000Z

86

1987A: The greatest supernova since Kepler  

E-Print Network [OSTI]

Woosley, S. E. , 1988b, in Supernovae 19873 in the LargeGalactic Nuclei, and Supernovae, edited by S. Hayakawa andGalactic nuclei, and Supernovae, edited by S. Hayakawa and

Trimble, V

1988-01-01T23:59:59.000Z

87

The Columbia Americas Greatest Power Stream  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmosphericNuclear SecurityTensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2 .2004Theapproaches and Y-12's

88

Alternative separation of exchange and correlation in density-functional theory R. Armiento*  

E-Print Network [OSTI]

Alternative separation of exchange and correlation in density-functional theory R. Armiento.245120 PACS number s : 71.15.Mb, 31.15.Ew Kohn-Sham KS density-functional theory1 DFT is a successful scheme on this approach by creating and deploying a local-density-approximation-type XC functional. Hence, this work

Armiento, Rickard

89

PHYSICAL REVIEW C 77, 064308 (2008) Effective shell model Hamiltonians from density functional theory: Quadrupolar and  

E-Print Network [OSTI]

for mapping a self-consistent mean-field theory (also known as density functional theory) onto a shell-state solution of this density functional theory at the Hartree-Fock plus BCS level, an effective shell-consistent mean-field (SCMF) approximation [1], also known as density functional theory (DFT

Bertsch George F.

90

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals  

E-Print Network [OSTI]

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals R. O. Jones.jones@fz-juelich.de Density functional calculations of cohesive and structural properties of molecules and solids can the theory and discuss the local density approximations basic to most applications, and we discuss ways

91

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 Tim Mueller and Gerbrand Ceder*  

E-Print Network [OSTI]

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 Tim Mueller and Gerbrand Ceder initio molecular dynamics in the generalized gradient approximation to density functional theory to store hydrogen with sufficient gravimetric and volumetric densities to be economi- cally practical

Ceder, Gerbrand

92

Approximate Bivariate Factorization, a Geometric Andre Galligo  

E-Print Network [OSTI]

INRIA) Laboratoire de Mathematiques Parc Valrose 06108 Nice cedex 02, France galligo@unice.fr Mark van, Maple Code 1. INTRODUCTION 1.1 Approximate algebra Over the past ten years symbolic-numeric algorithms

Hoeij, Mark van

93

Optimization in Geometric Graphs: Complexity and Approximation  

E-Print Network [OSTI]

We consider several related problems arising in geometric graphs. In particular, we investigate the computational complexity and approximability properties of several optimization problems in unit ball graphs and develop algorithms to find exact...

Kahruman-Anderoglu, Sera

2011-02-22T23:59:59.000Z

94

Hardness of approximation for quantum problems  

E-Print Network [OSTI]

The polynomial hierarchy plays a central role in classical complexity theory. Here, we define a quantum generalization of the polynomial hierarchy, and initiate its study. We show that not only are there natural complete problems for the second level of this quantum hierarchy, but that these problems are in fact hard to approximate. Using these techniques, we also obtain hardness of approximation for the class QCMA. Our approach is based on the use of dispersers, and is inspired by the classical results of Umans regarding hardness of approximation for the second level of the classical polynomial hierarchy [Umans, FOCS 1999]. The problems for which we prove hardness of approximation for include, among others, a quantum version of the Succinct Set Cover problem, and a variant of the local Hamiltonian problem with hybrid classical-quantum ground states.

Sevag Gharibian; Julia Kempe

2012-09-05T23:59:59.000Z

95

Approximation algorithms for QMA-complete problems  

E-Print Network [OSTI]

Approximation algorithms for classical constraint satisfaction problems are one of the main research areas in theoretical computer science. Here we define a natural approximation version of the QMA-complete local Hamiltonian problem and initiate its study. We present two main results. The first shows that a non-trivial approximation ratio can be obtained in the class NP using product states. The second result (which builds on the first one), gives a polynomial time (classical) algorithm providing a similar approximation ratio for dense instances of the problem. The latter result is based on an adaptation of the "exhaustive sampling method" by Arora et al. [J. Comp. Sys. Sci. 58, p.193 (1999)] to the quantum setting, and might be of independent interest.

Sevag Gharibian; Julia Kempe

2011-01-20T23:59:59.000Z

96

Optimization Online - An Approximation Algorithm for Constructing ...  

E-Print Network [OSTI]

Sep 2, 2006 ... In this paper, we propose an approximation algorithm for the 2-bit Hamming prefix code problem. Our algorithm spends $O(n \\log^3 n)$ time to...

Artur Pessoa

2006-09-02T23:59:59.000Z

97

RESTRICTED-TRACE APPROXIMATION FOR NUCLEAR ANTIFERROMAGNETISM  

E-Print Network [OSTI]

1353 RESTRICTED-TRACE APPROXIMATION FOR NUCLEAR ANTIFERROMAGNETISM M. GOLDMAN and G. SARMA Service to predict several properties of nuclear antiferromagnetic structures : sublattice magnetization of nuclear dipolar magnetic ordering, either antiferromagnetic or ferromagnetic, has been reported

Boyer, Edmond

98

A fresh look at the adhesion approximation  

E-Print Network [OSTI]

I report on a systematic derivation of the phenomenological ``adhesion approximation'' from gravitational instability together with a brief evaluation of the related status of analytical modeling of large-scale structure.

Thomas Buchert

1997-11-04T23:59:59.000Z

99

Harmonic Wavelet Transform and Image Approximation  

E-Print Network [OSTI]

DOI 10.1007/s10851-010-0202-x Harmonic Wavelet Transform andwe approximate f by a harmonic function u such that thebanks. We call this the Harmonic Wavelet Transform (HWT).

Zhang, Zhihua; Saito, Naoki

2010-01-01T23:59:59.000Z

100

Testing the accuracy of radiative cooling approximations in SPH simulations  

E-Print Network [OSTI]

Hydrodynamical simulations of star formation have stimulated a need to develop fast and robust algorithms for evaluating radiative cooling. Here we undertake a critical evaluation of what is currently a popular method for prescribing cooling in SPH simulations, i.e. the polytropic cooling due originally to Stamatellos et al. This method uses the local density and potential to estimate the column density and optical depth to each particle and then uses these quantities to evaluate an approximate expression for the net radiative cooling. We evaluate the algorithm by considering both spherical and disc-like systems with analytic density and temperature structures. In spherical systems, the total cooling rate computed by the method is within around 20 for the astrophysically relevant case of opacity dominated by ice grains and is correct to within a factor of order unity for a range of opacity laws. In disc geometry, however, the method systematically under-estimates the cooling by a large factor at all heights i...

Wilkins, Daniel R

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Transient queueing approximations for computer networks  

E-Print Network [OSTI]

for just the mean. Rothkopf/Oren's and Chang/Wang's methods obtained mean and variance values, and Clark's method produced several quantities which were used to find mean and variance statistics. For the M/M/1 case, the approximations by Gark and Chang... were very ac- curate over a wide range of input patterns and initial conditions. Rothkopf's was accurate over sll conditions but never as accurate as Chang or Clark. Johnston's and Rider's approximations performed acceptably only over some...

Baker, William A.

1986-01-01T23:59:59.000Z

102

An improved proximity force approximation for electrostatics  

SciTech Connect (OSTI)

A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated with their shapes. Indeed, in the so called 'proximity force approximation' the electrostatic force is evaluated by first dividing each surface into a set of small flat patches, and then adding up the forces due two opposite pairs, the contributions of which are approximated as due to pairs of parallel planes. This approximation has been widely and successfully applied in different contexts, ranging from nuclear physics to Casimir effect calculations. We present here an improvement on this approximation, based on a derivative expansion for the electrostatic energy contained between the surfaces. The results obtained could be useful for discussing the geometric dependence of the electrostatic force, and also as a convenient benchmark for numerical analyses of the tip-sample electrostatic interaction in atomic force microscopes. - Highlights: Black-Right-Pointing-Pointer The proximity force approximation (PFA) has been widely used in different areas. Black-Right-Pointing-Pointer The PFA can be improved using a derivative expansion in the shape of the surfaces. Black-Right-Pointing-Pointer We use the improved PFA to compute electrostatic forces between conductors. Black-Right-Pointing-Pointer The results can be used as an analytic benchmark for numerical calculations in AFM. Black-Right-Pointing-Pointer Insight is provided for people who use the PFA to compute nuclear and Casimir forces.

Fosco, Cesar D. [Centro Atomico Bariloche, Comision Nacional de Energia Atomica, R8402AGP Bariloche (Argentina) [Centro Atomico Bariloche, Comision Nacional de Energia Atomica, R8402AGP Bariloche (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo, R8402AGP Bariloche (Argentina); Lombardo, Fernando C. [Departamento de Fisica Juan Jose Giambiagi, FCEyN UBA, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires (Argentina) [Departamento de Fisica Juan Jose Giambiagi, FCEyN UBA, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires (Argentina); IFIBA (Argentina)] [Argentina; Mazzitelli, Francisco D., E-mail: fdmazzi@cab.cnea.gov.ar [Centro Atomico Bariloche, Comision Nacional de Energia Atomica, R8402AGP Bariloche (Argentina); Departamento de Fisica Juan Jose Giambiagi, FCEyN UBA, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires (Argentina)

2012-08-15T23:59:59.000Z

103

The problem of the universal density functional and the density matrix functional theory  

SciTech Connect (OSTI)

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Bobrov, V. B., E-mail: vic5907@mail.ru; Trigger, S. A., E-mail: satron@mail.ru [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2013-04-15T23:59:59.000Z

104

Diffusion Approximation of Radiative Transfer Problems with Guillaume Bal \\Lambda Leonid Ryzhik y  

E-Print Network [OSTI]

Ryzhik y Abstract We derive the diffusion approximation of transport equations with discontinuities at interfaces. The transport equations model the energy density of acoustic waves. The waves are reflected in the high frequency regime by a radiative transfer equation. This model has been first proposed

Ryzhik, Lenya

105

Density Matrix Topological Insulators  

E-Print Network [OSTI]

Thermal noise can destroy topological insulators (TI). However we demonstrate how TIs can be made stable in dissipative systems. To that aim, we introduce the notion of band Liouvillian as the dissipative counterpart of band Hamiltonian, and show a method to evaluate the topological order of its steady state. This is based on a generalization of the Chern number valid for general mixed states (referred to as density matrix Chern value), which witnesses topological order in a system coupled to external noise. Additionally, we study its relation with the electrical conductivity at finite temperature, which is not a topological property. Nonetheless, the density matrix Chern value represents the part of the conductivity which is topological due to the presence of quantum mixed edge states at finite temperature. To make our formalism concrete, we apply these concepts to the two-dimensional Haldane model in the presence of thermal dissipation, but our results hold for arbitrary dimensions and density matrices.

A. Rivas; O. Viyuela; M. A. Martin-Delgado

2013-10-31T23:59:59.000Z

106

Molecular Binding Energies from Partition Density Functional Theory  

SciTech Connect (OSTI)

Approximate molecular calculations via standard Kohn-Sham density functional theory are exactly reproduced by performing self-consistent calculations on isolated fragments via partition density functional theory [P. Elliott, K. Burke, M. H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials.

Nafziger, J.; Wu, Q.; Wasserman, A.

2011-12-21T23:59:59.000Z

107

Density Functional Theory for Superconductors  

E-Print Network [OSTI]

Density Functional Theory for Superconductors LATHIOTAKIS, A. MARQUES, 1,2,3 LU DERS, L. FAST, 2004 words: theory superconductors; density functional theory; critical temperature; exchange matter physics theoretical chemistry is density functional theory (DFT). foundations were established mid

Gross, E.K.U.

108

Multiple density layered insulator  

DOE Patents [OSTI]

A multiple density layered insulator for use with a laser is disclosed which provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation. 4 figs.

Alger, T.W.

1994-09-06T23:59:59.000Z

109

Multiple density layered insulator  

DOE Patents [OSTI]

A multiple density layered insulator for use with a laser is disclosed wh provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation.

Alger, Terry W. (Tracy, CA)

1994-01-01T23:59:59.000Z

110

Energy in density gradient  

E-Print Network [OSTI]

Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindric configuration. This is of practical importance for drift wave instability in various plasmas, and in particular in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit ...

Vranjes, J

2015-01-01T23:59:59.000Z

111

The influence of annual species composition and density on perennial seedling density in four plant communities in the Northern Mojave Desert  

SciTech Connect (OSTI)

According to the Nuclear Waste Policy Act of 1982 (as amended in 1987), the US Department of Energy (DOE) must study and characterize Yucca Mountain as a potential site for long-term underground storage of high-level nuclear waste. Part of the overall site characterization program is to monitor potential impacts on the biological resources at Yucca Mountain. A part of the biological monitoring program, assessed vegetation parameters included density of annual and perennial seedlings. This data was used to evaluate: (1) seed germination and seed survival; and (2) if annual plant species density and cover influence perennial seedling survival. Twelve permanent 200 {times} 200-m ,study plots were established in each of four vegetation associations present in the Yucca Mountain Project area. During the spring of 1992, 20 to 60, 1-m{sup 2} randomly-located quadrats per study plot were measured for perennial seedling density, annual species density, and annual species composition. Perennial seedlings found in 1992 were relocated in the spring of 1993, and survival determined. Cover was measure in the spring of 1992. Annual plant density and cover was greatest in the Larrea-Lycium-Grayia vegetation association, and lowest in the Larrea-Ambrosia vegetation association. Annual seedling density had a negative exponential relationship with perennial seedling density in 1992. However, non-linear regression analysis indicated that 1992 annual seedling density had a greater impact on survival of pernnial seedlings from 1992 to 1993.

Hall, P.F.; Angerer, J.P.; Ostler, W.K. [EG and G Energy Measurements, Inc., Las Vegas, NV (United States); Schultz, B.W. [Nevada Univ., Reno, NV (United States). Desert Research Inst.

1993-12-31T23:59:59.000Z

112

Approximate Killing Fields as an Eigenvalue Problem  

E-Print Network [OSTI]

Approximate Killing vector fields are expected to help define physically meaningful spins for non-symmetric black holes in general relativity. However, it is not obvious how such fields should be defined geometrically. This paper relates a definition suggested recently by Cook and Whiting to an older proposal by Matzner, which seems to have been overlooked in the recent literature. It also describes how to calculate approximate Killing fields based on these proposals using an efficient scheme that could be of immediate practical use in numerical relativity.

Christopher Beetle

2008-08-12T23:59:59.000Z

113

Stochastic Approximation and Its Application in MCMC  

E-Print Network [OSTI]

) is known as observational noise, which is de ned as follows: t+1 = H t+1( t; xt+1) h t+1( t); In 1951, Robin and Monro introduced the so-called Robbins - Monro algorithm (1951) to solve the integration equation and the algorithm works as follows...: Algorithm 1.1.1. Stochastic Approximation 1 a. Generate Xt+1 g t(x), where t indexes the iteration. b. Set t+1 = t + atH( t; Xt+1), where at is the gain factor. This Robbins a^ Monro algorithm is the most popular stochastic approximation method used...

Cheng, Yichen

2013-05-31T23:59:59.000Z

114

Realizing Physical Approximation of the Partial Transpose  

E-Print Network [OSTI]

The partial transpose by which a subsystem's quantum state is solely transposed is of unique importance in quantum information processing from both fundamental and practical point of view. In this work, we present a practical scheme to realize a physical approximation to the partial transpose using local measurements on individual quantum systems and classical communication. We then report its linear optical realization and show that the scheme works with no dependence on local basis of given quantum states. A proof-of-principle demonstration of entanglement detection using the physical approximation of the partial transpose is also reported.

Hyang-Tag Lim; Yong-Su Kim; Young-Sik Ra; Joonwoo Bae; Yoon-Ho Kim

2011-04-18T23:59:59.000Z

115

Approximations to the Distributed Activation Energy Model  

E-Print Network [OSTI]

), used for the pyrolysis of a range of materials (including coal, biomass, residual oils and kerogen applies to the pyrolysis of other materials, including biomass, residual oils, resin chars [1Approximations to the Distributed Activation Energy Model for Pyrolysis C.P. Please, 1 M.J. Mc

McGuinness, Mark

116

Kirchhoff approximation for diffusive waves Jorge Ripoll*  

E-Print Network [OSTI]

Laboratoire d'Energetique Moleculaire et Macroscopique, Combustion, Ecole Centrale Paris, Centre National de for accurately solving the direct scattering problem 17,18,23 for arbitrary geometries, but these methods,26 . This approximation is a linear method that does not involve matrix inversion while solving the forward problem

Lorenzo, Jorge Ripoll

117

Correcting the diffusion approximation at the boundary  

E-Print Network [OSTI]

, 2011 The diffusion approximation to the radiative transport equation applies for light that has solutions of the radiative transport equation to evaluate each of their accuracy. Nonetheless, nearly all transport equation · I þ aI þ sLI ¼ 0; ð1:1? governs continuous light propagation in tissues [1

Kim, Arnold D.

118

IMPROVING THE APPROXIMATION AND CONVERGENCE CAPABILITIES OF  

E-Print Network [OSTI]

­dimensional data. Projection pursuit learning (PPL) formulates PPR in a neural network framework. One major difference between PPR and PPL is that the smoothers in PPR are nonparametric, whereas those in PPL are based known, we demonstrate that PPL networks do not have the universal approximation and strong convergence

Yeung, Dit-Yan

119

Approximating the Permanent with Belief Propagation  

E-Print Network [OSTI]

, then use Bethe free energy to approximate this partition function. After deriving some speedups to standard, not to mention relatively high polynomial running times that discourage their usage in practical applications-connected networks such as trees. In certain special loopy graph cases, including graphs with a single loop

Huang, Bert

120

Blind Channel Equalization and -Approximation Algorithms  

E-Print Network [OSTI]

Blind Channel Equalization and #15;-Approximation Algorithms #3; Qingyu Li 1 , Er-Wei Bai 1 University of Iowa Iowa City, IA 52242 Abstract In this paper, we show that a blind equalizer can be obtained without using any sta- tistical information on the input by formulating the blind channel equalization

Ye, Yinyu

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

FRACTAL APPROXIMATION AND COMPRESSION USING PROJECTED IFS  

E-Print Network [OSTI]

FRACTAL APPROXIMATION AND COMPRESSION USING PROJECTED IFS ?ric Guérin, ?ric Tosan and Atilla, or images) with fractal models is an important center of interest for research. The general inverse problem.The most known of them is the fractal image compression method introduced by Jacquin. Generally speaking

Baskurt, Atilla

122

APPROXIMATION ALGORITHMS FOR SCHEDULING a dissertation  

E-Print Network [OSTI]

Approved for the University Committee on Graduate Studies: iii #12; iv #12; Abstract This thesis describes instance of the problem, returns a solution whose value is within some guaranteed multiplicative factor ff release dates only we obtain an e e\\Gamma1 ' 1:58 approximation. For the parallel machine case we obtain

Chekuri, Chandra

123

Symbolic Test Selection Based on Approximate Analysis  

E-Print Network [OSTI]

Symbolic Test Selection Based on Approximate Analysis Bertrand Jeannet, Thierry J´eron, Vlad Rusu}@irisa.fr Abstract. This paper addresses the problem of generating symbolic test cases for testing the conformance. The challenge we consider is the selection of test cases according to a test purpose, which is here a set

Paris-Sud XI, Université de

124

Approximate Inference and Protein-Folding  

E-Print Network [OSTI]

Approximate Inference and Protein-Folding Chen Yanover and Yair Weiss School of Computer Science Side-chain prediction is an important subtask in the protein-folding problem. We show that #12;nding algorithms, including a widely used protein-folding software (SCWRL). 1 Introduction Inference in graphical

Weiss, Yair

125

Communication: Random phase approximation renormalized many-body perturbation theory  

SciTech Connect (OSTI)

We derive a renormalized many-body perturbation theory (MBPT) starting from the random phase approximation (RPA). This RPA-renormalized perturbation theory extends the scope of single-reference MBPT methods to small-gap systems without significantly increasing the computational cost. The leading correction to RPA, termed the approximate exchange kernel (AXK), substantially improves upon RPA atomization energies and ionization potentials without affecting other properties such as barrier heights where RPA is already accurate. Thus, AXK is more balanced than second-order screened exchange [A. Grneis et al., J. Chem. Phys. 131, 154115 (2009)], which tends to overcorrect RPA for systems with stronger static correlation. Similarly, AXK avoids the divergence of second-order Mller-Plesset (MP2) theory for small gap systems and delivers a much more consistent performance than MP2 across the periodic table at comparable cost. RPA+AXK thus is an accurate, non-empirical, and robust tool to assess and improve semi-local density functional theory for a wide range of systems previously inaccessible to first-principles electronic structure calculations.

Bates, Jefferson E.; Furche, Filipp, E-mail: filipp.furche@uci.edu [Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025 (United States)] [Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025 (United States)

2013-11-07T23:59:59.000Z

126

The Heavy-Ion Approximation for Ambipolar Diffusion Calcuations for Weakly Ionized Plasmas  

SciTech Connect (OSTI)

Ambipolar diffusion redistributes magnetic flux in weakly ionized plasmas and plays a critical role in star formation. Simulations of ambipolar diffusion using explicit MHD codes are prohibitively expensive for the level of ionization observed in molecular clouds ({approx}< 10{sup -6}) since an enormous number of time steps is required to represent the dynamics of the dominant neutral component with a time step determined by the trace ion component. Here we show that ambipolar diffusion calculations can be significantly accelerated by the 'heavy-ion approximation', in which the mass density of the ions is increased and the collisional coupling constant with the neutrals decreased such that the product remains constant. In this approximation, the ambipolar diffusion time and the ambipolar magnetic Reynolds number remain unchanged. We present three tests of the heavy-ion approximation: C-type shocks, the Wardle instability, and the 1D collapse of a magnetized slab. We show that this approximation is quite accurate provided that (1) the square of the Alfven Mach number is small compared to the ambipolar diffusion Reynolds number for dynamical problems, and that (2) the ion mass density is negligible for quasi-static problems; a specific criterion is given for the magnetized slab problem. The first condition can be very stringent for turbulent flows with large density fluctuations.

Li, P; McKee, C; Klein, R

2006-07-27T23:59:59.000Z

127

An improved thin film approximation to accurately determine the optical conductivity of graphene from infrared transmittance  

SciTech Connect (OSTI)

This work presents an improved thin film approximation to extract the optical conductivity from infrared transmittance in a simple yet accurate way. This approximation takes into account the incoherent reflections from the backside of the substrate. These reflections are shown to have a significant effect on the extracted optical conductivity and hence on derived parameters as carrier mobility and density. By excluding the backside reflections, the error for these parameters for typical chemical vapor deposited (CVD) graphene on a silicon substrate can be as high as 17% and 45% for the carrier mobility and density, respectively. For the mid- and near-infrared, the approximation can be simplified such that the real part of the optical conductivity is extracted without the need for a parameterization of the optical conductivity. This direct extraction is shown for Fourier transform infrared (FTIR) transmittance measurements of CVD graphene on silicon in the photon energy range of 3707000?cm{sup ?1}. From the real part of the optical conductivity, the carrier density, mobility, and number of graphene layers are determined but also residue, originating from the graphene transfer, is detected. FTIR transmittance analyzed with the improved thin film approximation is shown to be a non-invasive, easy, and accurate measurement and analysis method for assessing the quality of graphene and can be used for other 2-D materials.

Weber, J. W.; Bol, A. A. [Department of Applied Physics, Eindhoven University of Technology, Den Dolech 2, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Sanden, M. C. M. van de [Department of Applied Physics, Eindhoven University of Technology, Den Dolech 2, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Dutch Institute for Fundamental Energy Research (DIFFER), Nieuwegein (Netherlands)

2014-07-07T23:59:59.000Z

128

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation  

SciTech Connect (OSTI)

Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H{sub 2}, and eliminates delocalization errors in H{sub 2}{sup +} and other single-bond systems. It gives surprisingly good non-bonded interaction energies competitive with the ph-RPA with the correct R{sup ?6} asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.

Aggelen, Helen van [Department of Inorganic and Physical Chemistry, Ghent University, Ghent (Belgium) [Department of Inorganic and Physical Chemistry, Ghent University, Ghent (Belgium); Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Yang [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)] [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)] [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)

2014-05-14T23:59:59.000Z

129

Vibrational Superposition States Without Rotating Wave Approximation  

E-Print Network [OSTI]

We propose a scheme to generate superpositions of coherent states for the vibrational motion of a laser cooled trapped-ion. It is based on the interaction with a standing wave making use of the counter-rotating terms, i.e. not applying the rotating wave approximation. We also show that the same scheme can be exploited for quantum state measurement, i.e. with the same scheme non-classical states may be reconstructed

Mancini, S; Tombesi, P

2000-01-01T23:59:59.000Z

130

Knapsack Problems with Sigmoid Utilities: Approximation Algorithms via Hybrid Optimization$  

E-Print Network [OSTI]

Knapsack Problems with Sigmoid Utilities: Approximation Algorithms via Hybrid Optimization$ Vaibhav with sigmoid utilities. We merge approximation algorithms from discrete optimization with algorithms from continuous optimization to develop approximation algorithms for these NP-hard problems with sigmoid utilities

Bullo, Francesco

131

High Energy Density Capacitors  

SciTech Connect (OSTI)

BEEST Project: Recapping is developing a capacitor that could rival the energy storage potential and price of todays best EV batteries. When power is needed, the capacitor rapidly releases its stored energy, similar to lightning being discharged from a cloud. Capacitors are an ideal substitute for batteries if their energy storage capacity can be improved. Recapping is addressing storage capacity by experimenting with the material that separates the positive and negative electrodes of its capacitors. These separators could significantly improve the energy density of electrochemical devices.

None

2010-07-01T23:59:59.000Z

132

Gluon density in nuclei  

SciTech Connect (OSTI)

In this talk we present our detailed study (theory and numbers) on the shadowing corrections to the gluon structure functions for nuclei. Starting from rather controversial information on the nucleon structure function which is originated by the recent HERA data, we develop the Glauber approach for the gluon density in a nucleus based on Mueller formula and estimate the value of the shadowing corrections in this case. Then we calculate the first corrections to the Glauber approach and show that these corrections are big. Based on this practical observation we suggest the new evolution equation which takes into account the shadowing corrections and solve it. We hope to convince you that the new evolution equation gives a good theoretical tool to treat the shadowing corrections for the gluons density in a nucleus and, therefore, it is able to provide the theoretically reliable initial conditions for the time evolution of the nucleus-nucleus cascade. The initial conditions should be fixed both theoretically and phenomenologically before to attack such complicated problems as the mixture of hard and soft processes in nucleus-nucleus interactions at high energy or the theoretically reliable approach to hadron or/and parton cascades for high energy nucleus-nucleus interaction. 35 refs., 24 figs., 1 tab.

Ayala, A.L. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica][Pelotas Univ., RS (Brazil). Inst. de Fisica e Matematica; Ducati, M.B.G. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica; Levin, E.M. [Fermi National Accelerator Lab., Batavia, IL (United States)][Nuclear Physics Inst., St. Petersburg (Russian Federation)

1996-10-01T23:59:59.000Z

133

Verified integrity properties for safe approximate program transformations  

E-Print Network [OSTI]

Approximate computations (for example, video, audio, and image processing, machine learning, and many scientific computations) have the freedom to generate a range of acceptable results. Approximate program transformations ...

Kim, Deokhwan

134

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory  

E-Print Network [OSTI]

-dissipation theorem with time-dependent density- functional theory. The key ingredient is a renormalization scheme be obtained from time- dependent density-functional theory (TDDFT) through the Dyson equation ð? ¼ KS ð? þ KS density-functional theory (DFT), one needs a rather involved approximation for the xc energy in order

Thygesen, Kristian

135

Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid-state linear response  

E-Print Network [OSTI]

Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid the shortcomings of the currently popular density-functional approximate theories to describe 3d freezing distances. S0163-1829 97 04310-5 I. INTRODUCTION The modern density-functional theory DFT , which

Likos, Christos N.

136

Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel Neuhauser2,  

E-Print Network [OSTI]

Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel within density functional theory (DFT) which spawns a class of approximations leading to correct long.043002 PACS numbers: 31.15.Ew, 31.15.Ne, 31.25.Eb, 71.15.Mb Density functional theory (DFT) [1,2] is an in

Baer, Roi

137

Low density microcellular foams  

DOE Patents [OSTI]

Disclosed is a process of producing microcellular from which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

LeMay, James D. (Castro Valley, CA)

1992-01-01T23:59:59.000Z

138

Low density microcellular foams  

DOE Patents [OSTI]

Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 [mu]m is produced. Also disclosed are the foams produced by the process. 8 figures.

LeMay, J.D.

1991-11-19T23:59:59.000Z

139

Low density microcellular foams  

DOE Patents [OSTI]

Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

LeMay, James D. (Castro Valley, CA)

1991-01-01T23:59:59.000Z

140

Density constrained TDHF  

E-Print Network [OSTI]

In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach, dynamic microscopic calculations are carried out on a three-dimensional lattice and there are no adjustable parameters, the only input is the Skyrme effective NN interaction. After a review of the DC-TDHF theory and the numerical methods, we present results for heavy-ion potentials $V(R)$, coordinate-dependent mass parameters $M(R)$, and precompound excitation energies $E^{*}(R)$ for a variety of heavy-ion reactions. Using fusion barrier penetrabilities, we calculate total fusion cross sections $\\sigma(E_\\mathrm{c.m.})$ for reactions between both stable and neutron-rich nuclei. We also determine capture cross sections for hot fusion reactions leading to the formation of superheavy elements.

Oberacker, V E

2015-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Nuclear Energy Density Optimization  

E-Print Network [OSTI]

We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov (HFB) theory. The particle-hole and particle-particle channels are optimized simultaneously, and the experimental data set includes both spherical and deformed nuclei. The new model-based, derivative-free optimization algorithm used in this work has been found to be significantly better than standard optimization methods in terms of reliability, speed, accuracy, and precision. The resulting parameter set UNEDFpre results in good agreement with experimental masses, radii, and deformations and seems to be free of finite-size instabilities. An estimate of the reliability of the obtained parameterization is given, based on standard statistical methods. We discuss new physics insights offered by the advanced covariance analysis.

M. Kortelainen; T. Lesinski; J. Mor; W. Nazarewicz; J. Sarich; N. Schunck; M. V. Stoitsov; S. Wild

2010-05-27T23:59:59.000Z

142

Density Functional Theory for Superconductors  

E-Print Network [OSTI]

Density Functional Theory for Superconductors N. N. LATHIOTAKIS,1,2 M. A. L. MARQUES,1,2,3 M. LU; density functional theory; critical temperature; exchange and correlation; phonon and theoretical chemistry is density functional theory (DFT). Its foundations were established in the mid-1960s

Gross, E.K.U.

143

Incorporation of particle collisions in the time-dependent Hartree-Fock approximation  

SciTech Connect (OSTI)

In the time-dependent Hartree-Fock (TDHF) approximation, particles interact only through the mean field, and the collisions between particles are not included. Previously, we formulated the extended time-dependent Hartree-Fock (ETDHF) approximation to include particle collisions in terms of a temporal variation of the occupation probability n/sub lambda/ for the single-particle states. In the simplest approximation, the single-particle potential is modified only through the particle density which depends on n/sub lambda/. We wish to refine the extended TDHF approximation by studying how particle collisions affect the single-particle potential. We find that it acquires two second-order contributions which are state-dependent and are the generalization of the core polarization and correlation contributions one encounters in the study of the nucleon-nucleus optical potentials. In consequence, concepts such as energy-dependent single-particle potentials and effective masses may be properly introduced in the extended TDHF approximation. We also wish to review the conservation of energy in the ETDHF approximation. We find that the total energy should include a second-order contribution due to correlations arising from particle collisions.

Wong, C.Y.

1982-01-01T23:59:59.000Z

144

Entangled games are hard to approximate  

E-Print Network [OSTI]

We establish the first hardness results for the problem of computing the value of one-round games played by a verifier and a team of provers who can share quantum entanglement. In particular, we show that it is NP-hard to approximate within an inverse polynomial the value of a one-round game with (i) quantum verifier and two entangled provers or (ii) classical verifier and three entangled provers. Previously it was not even known if computing the value exactly is NP-hard. We also describe a mathematical conjecture, which, if true, would imply hardness of approximation to within a constant. We start our proof by describing two ways to modify classical multi-prover games to make them resistant to entangled provers. We then show that a strategy for the modified game that uses entanglement can be ``rounded'' to one that does not. The results then follow from classical inapproximability bounds. Our work implies that, unless P=NP, the values of entangled-prover games cannot be computed by semidefinite programs that are polynomial in the size of the verifier's system, a method that has been successful for more restricted quantum games.

Julia Kempe; Hirotada Kobayashi; Keiji Matsumoto; Ben Toner; Thomas Vidick

2007-11-21T23:59:59.000Z

145

Analytic approximate radiation effects due to Bremsstrahlung  

SciTech Connect (OSTI)

The purpose of this note is to provide analytic approximate expressions that can provide quick estimates of the various effects of the Bremsstrahlung radiation produced relatively low energy electrons, such as the dumping of the beam into the beam stop at the ERL or field emission in superconducting cavities. The purpose of this work is not to replace a dependable calculation or, better yet, a measurement under real conditions, but to provide a quick but approximate estimate for guidance purposes only. These effects include dose to personnel, ozone generation in the air volume exposed to the radiation, hydrogen generation in the beam dump water cooling system and radiation damage to near-by magnets. These expressions can be used for other purposes, but one should note that the electron beam energy range is limited. In these calculations the good range is from about 0.5 MeV to 10 MeV. To help in the application of this note, calculations are presented as a worked out example for the beam dump of the R&D Energy Recovery Linac.

Ben-Zvi I.

2012-02-01T23:59:59.000Z

146

Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations  

E-Print Network [OSTI]

obvious. In this paper, we show by means of density functional theory DFT calcula- tions that a rationalUnderstanding the NMR shifts in paramagnetic transition metal oxides using density functional functional theory DFT calculations in the generalized gradient approximation. For each compound, we calculate

Ceder, Gerbrand

147

On the mathematical treatment of the Born-Oppenheimer approximation.  

E-Print Network [OSTI]

On the mathematical treatment of the Born-Oppenheimer approximation. Thierry Jecko AGM, UMR 8088 du the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation of the approximation in Chemistry. We contribute in this way to the discussion on the Born-Oppenheimer approximation

Paris-Sud XI, Université de

148

Collective Modes in a Superfluid Neutron Gas within the Quasiparticle Random-Phase Approximation  

E-Print Network [OSTI]

We study collective excitations in a superfluid neutron gas at zero temperature within the quasiparticle random phase approximation. The particle-hole residual interaction is obtained from a Skyrme functional, while a separable interaction is used in the pairing channel which gives a realistic density dependence of the pairing gap. In accordance with the Goldstone theorem, we find an ungapped collective mode (analogous to the Bogoliubov-Anderson mode). At low momentum, its dispersion relation is approximately linear and its slope coincides with the hydrodynamic speed of sound calculated with the Skyrme equation of state. The response functions are compared with those obtained within the Landau approximation. We also compute the contribution of the collective mode to the specific heat of the neutron gas, which is relevant for the thermodynamic properties of the inner crust of neutron stars.

Nol Martin; Michael Urban

2015-01-05T23:59:59.000Z

149

Semiclassical approximation to supersymmetric quantum gravity  

SciTech Connect (OSTI)

We develop a semiclassical approximation scheme for the constraint equations of supersymmetric canonical quantum gravity. This is achieved by a Born-Oppenheimer type of expansion, in analogy to the case of the usual Wheeler-DeWitt equation. The formalism is only consistent if the states at each order depend on the gravitino field. We recover at consecutive orders the Hamilton-Jacobi equation, the functional Schroedinger equation, and quantum gravitational correction terms to this Schroedinger equation. In particular, the following consequences are found: (i) the Hamilton-Jacobi equation and therefore the background spacetime must involve the gravitino, (ii) a (many-fingered) local time parameter has to be present on super Riem {sigma} (the space of all possible tetrad and gravitino fields) (iii) quantum supersymmetric gravitational corrections affect the evolution of the very early Universe. The physical meaning of these equations and results, in particular, the similarities to and differences from the pure bosonic case, are discussed.

Kiefer, Claus; Lueck, Tobias; Moniz, Paulo [Institut fuer Theoretische Physik, Universitaet zu Koeln, Zuelpicher Strasse 77, 50937 Cologne (Germany); Astronomy Unit, School of Mathematical Sciences, Queen Mary College, University of London, Mile End Road, London E1 4NS (United Kingdom)

2005-08-15T23:59:59.000Z

150

Canonical density matrix perturbation theory  

E-Print Network [OSTI]

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical density matrix perturbation theory can be used to calculate temperature dependent response properties from the coupled perturbed self-consistent field equations as in density functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large non-metallic materials and metals at high temperatures.

Niklasson, Anders M N; Rubensson, Emanuel H; Rudberg, Elias

2015-01-01T23:59:59.000Z

151

Generation of Gaussian Density Fields  

E-Print Network [OSTI]

This document describes analytical and numerical techniques for the generation of Gaussian density fields, which represent cosmological density perturbations. The mathematical techniques involved in the generation of density harmonics in k-space, the filtering of the density fields, and the normalization of the power spectrum to the measured temperature fluctuations of the Cosmic Microwave Background, are presented in details. These techniques are well-known amongst experts, but the current literature lacks a formal description. I hope that this technical report will prove useful to new researchers moving into this field, sparing them the task of reinventing the wheel.

Hugo Martel

2005-07-15T23:59:59.000Z

152

Improved association in a classical density functional theory for water  

SciTech Connect (OSTI)

We present a modification to our recently published statistical associating fluid theory-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere fluid that is dramatically more accurate at interfaces than earlier approximations. We now incorporate this improved functional into the association term of our free energy functional for water, improving its description of hydrogen bonding. We examine the effect of this improvement by studying two hard solutes (a hard hydrophobic rod and a hard sphere) and a Lennard-Jones approximation of a krypton atom solute. The improved functional leads to a moderate change in the density profile and a large decrease in the number of hydrogen bonds broken in the vicinity of the hard solutes. We find an improvement of the partial radial distribution for a krypton atom in water when compared with experiment.

Krebs, Eric J.; Schulte, Jeff B.; Roundy, David [Department of Physics, Oregon State University, Corvallis, Oregon 97331 (United States)] [Department of Physics, Oregon State University, Corvallis, Oregon 97331 (United States)

2014-03-28T23:59:59.000Z

153

Adaptive approximation of higher order posterior statistics  

SciTech Connect (OSTI)

Filtering is an approach for incorporating observed data into time-evolving systems. Instead of a family of Dirac delta masses that is widely used in Monte Carlo methods, we here use the Wiener chaos expansion for the parametrization of the conditioned probability distribution to solve the nonlinear filtering problem. The Wiener chaos expansion is not the best method for uncertainty propagation without observations. Nevertheless, the projection of the system variables in a fixed polynomial basis spanning the probability space might be a competitive representation in the presence of relatively frequent observations because the Wiener chaos approach not only leads to an accurate and efficient prediction for short time uncertainty quantification, but it also allows to apply several data assimilation methods that can be used to yield a better approximate filtering solution. The aim of the present paper is to investigate this hypothesis. We answer in the affirmative for the (stochastic) Lorenz-63 system based on numerical simulations in which the uncertainty quantification method and the data assimilation method are adaptively selected by whether the dynamics is driven by Brownian motion and the near-Gaussianity of the measure to be updated, respectively.

Lee, Wonjung, E-mail: leew@maths.ox.ac.uk

2014-02-01T23:59:59.000Z

154

Coulomb crystals in the harmonic lattice approximation  

E-Print Network [OSTI]

The dynamic structure factor ${\\tilde S}({\\bf k},\\omega)$ and the two-particle distribution function $g({\\bf r},t)$ of ions in a Coulomb crystal are obtained in a closed analytic form using the harmonic lattice (HL) approximation which takes into account all processes of multi-phonon excitation and absorption. The static radial two-particle distribution function $g(r)$ is calculated for classical ($T \\gtrsim \\hbar \\omega_p$, where $\\omega_p$ is the ion plasma frequency) and quantum ($T \\ll \\hbar \\omega_p$) body-centered cubic (bcc) crystals. The results for the classical crystal are in a very good agreement with extensive Monte Carlo (MC) calculations at $1.5 \\lesssim r/a \\lesssim 7$, where $a$ is the ion-sphere radius. The HL Coulomb energy is calculated for classical and quantum bcc and face-centered cubic crystals, and anharmonic corrections are discussed. The inelastic part of the HL static structure factor $S''(k)$, averaged over orientations of wave-vector {\\bf k}, is shown to contain pronounced singularities at Bragg diffraction positions. The type of the singularities is different in classical and quantum cases. The HL method can serve as a useful tool complementary to MC and other numerical methods.

D. A. Baiko; D. G. Yakovlev; H. E. De Witt; W. L. Slattery

1999-12-23T23:59:59.000Z

155

Density Functional Theory (DFT) Simulated Annealing (SA)  

E-Print Network [OSTI]

. . . . . . . . 9 2009 #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory) % Lattice-Boltzmann (LBM) #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT) Simulated Annealing (SA) Monte Carlo &$ ' ' (GCMC

156

Density matrix renormalization group and wave function factorization for nuclei  

E-Print Network [OSTI]

We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic interactions due to the implementation of the finite algorithm. The wave function factorization of fpg-shell nuclei yields rapidly converging approximations that are at the present frontier for large-scale shell model calculations.

T. Papenbrock; D. J. Dean

2005-07-15T23:59:59.000Z

157

Three fast computational approximation methods in hypersonic aerothermodynamics  

E-Print Network [OSTI]

Three fast computational approximation methods in hypersonic aerothermodynamics V.V. Riabov* Rivier analyzed to study nonequilibrium hypersonic viscous flows near blunt bodies. These approximations allow; Nonequilibrium hypersonic flows 1. Introduction Numerous methods [1,2] that require significant computational

Riabov, Vladimir V.

158

Approximate Linear Programming for Firstorder MDPs Scott Sanner  

E-Print Network [OSTI]

, the bounds that we derive for approximation error apply equally to all domain instantiations (i.eApproximate Linear Programming for First­order MDPs Scott Sanner University of Toronto Department

Sanner, Scott

159

Bond selective chemistry beyond the adiabatic approximation  

SciTech Connect (OSTI)

One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

Butler, L.J. [Univ. of Chicago, IL (United States)

1993-12-01T23:59:59.000Z

160

Regular Type III and Type N Approximate Solutions  

E-Print Network [OSTI]

New type III and type N approximate solutions which are regular in the linear approximation are shown to exist. For that, we use complex transformations on self-dual Robinson-Trautman metrics rather then the classical approach. The regularity criterion is the boundedness and vanishing at infinity of a scalar obtained by saturating the Bel-Robinson tensor of the first approximation by a time-like vector which is constant with respect to the zeroth approximation.

Philip Downes; Paul MacAllevey; Bogdan Nita; Ivor Robinson

2001-05-18T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Optimization Online - Approximation of rank function and its ...  

E-Print Network [OSTI]

Jul 10, 2011 ... Particularly, with two families of approximation functions, we ... Citation: Department of Mathematics, South China University of Technology,...

shujun Bi

2011-07-10T23:59:59.000Z

162

Detecting Density Variations and Nanovoids  

SciTech Connect (OSTI)

A combination of simulated and experimental data has been used to investigate the size range of nanovoids that can be detected in atom probe tomography data. Simulated atom probe tomography data have revealed that nanovoids as small as 1 nm in diameter can be detected in atom probe tomography data with the use of iso-density surfaces. Iso-density surfaces may be used to quantify the size, morphology and number density of nanovoids and other variations in density in atom probe tomography data. Experimental data from an aluminum-yttrium-iron metallic glass ribbon have revealed the effectiveness of this approach. Combining iso-density surfaces with atom maps also permits the segregation of solute to the nanovoids to be investigated. Field ion microscopy and thin section atom maps have also been used to detect pores and larger voids.

Miller, Michael K [ORNL; Longstreth-Spoor, L. [Washington University, St. Louis; Kelton, K. F. [Washington University, St. Louis

2011-01-01T23:59:59.000Z

163

On the mathematical treatment of the Born-Oppenheimer approximation.  

E-Print Network [OSTI]

On the mathematical treatment of the Born-Oppenheimer approximation. Thierry Jecko AGM, UMR 8088 du the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation in this way to the discussion on the Born-Oppenheimer approximation initiated in [SW]. The paper neither

164

On the mathematical treatment of the Born-Oppenheimer approximation.  

E-Print Network [OSTI]

On the mathematical treatment of the Born-Oppenheimer approximation. Thierry Jecko AGM, UMR 8088 du the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation in this way to the discussion on the Born-Oppenheimer approximation initiated in [SW1]. The paper neither

Paris-Sud XI, Université de

165

SUBTRACTING A BEST RANK-1 APPROXIMATION MAY INCREASE TENSOR RANK  

E-Print Network [OSTI]

SUBTRACTING A BEST RANK-1 APPROXIMATION MAY INCREASE TENSOR RANK Alwin Stegeman Heymans Institute, fax: +33 4 92 94 28 98, pcomon@unice.fr ABSTRACT Is has been shown that a best rank-R approximation be solved by consecutively computing and substracting best rank-1 approximations. The reason

Paris-Sud XI, Université de

166

Smoluchowski-Kramers approximation in the case of variable friction  

E-Print Network [OSTI]

We consider the small mass asymptotics (Smoluchowski-Kramers approximation) for the Langevin equation with a variable friction coefficient. The limit of the solution in the classical sense does not exist in this case. We study a modification of the Smoluchowski-Kramers approximation. Some applications of the Smoluchowski-Kramers approximation to problems with fast oscillating or discontinuous coefficients are considered.

Mark Freidlin; Wenqing Hu

2012-03-03T23:59:59.000Z

167

Linear response of homogeneous nuclear matter with energy density functionals  

E-Print Network [OSTI]

Response functions of infinite nuclear matter with arbitrary isospin asymmetry are studied in the framework of the random phase approximation. The residual interaction is derived from a general nuclear Skyrme energy density functional. Besides the usual central, spin-orbit and tensor terms it could also include other components as new density-dependent terms or three-body terms. Algebraic expressions for the response functions are obtained from the Bethe-Salpeter equation for the particle-hole propagator. Applications to symmetric nuclear matter, pure neutron matter and asymmetric nuclear matter are presented and discussed. Spin-isospin strength functions are analyzed for varying conditions of density, momentum transfer, isospin asymmetry, and temperature for some representative Skyrme functionals. Particular attention is paid to the discussion of instabilities, either real or unphysical, which could manifest in finite nuclei.

A. Pastore; D. Davesne; J. Navarro

2014-12-07T23:59:59.000Z

168

Communication: Self-interaction correction with unitary invariance in density functional theory  

SciTech Connect (OSTI)

Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules.

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov [Office of Basic Energy Sciences, SC22.1, U.S. Department of Energy, Washington, DC 20585 (United States); Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Ruzsinszky, Adrienn [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)] [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States) [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

2014-03-28T23:59:59.000Z

169

Bose-Einstein condensation and Silver Blaze property from the two-loop $?$-derivable approximation  

E-Print Network [OSTI]

We extend our previous investigation of the two-loop $\\Phi$-derivable approximation to finite chemical potential $\\mu$ and discuss Bose-Einstein condensation (BEC) in the case of a charged scalar field with $O(2)$ symmetry. We show that the approximation is renormalizable by means of counterterms which are independent of both the temperature and the chemical potential. We point out the presence of an additional skew contribution to the propagator as compared to the $\\mu=0$ case, which comes with its own gap equation (except at Hartree level). We solve this equation together with the field equation, and the usual longitudinal and transversal gap equations to find that the transition is second order, in agreement with recent lattice results to which we compare. We also discuss a general criterion an approximation should obey for the so-called Silver Blaze property to hold, and we show that any $\\Phi$-derivable approximation at finite temperature and density obeys this criterion if one chooses a UV regularization that does not cut off the Matsubara sums.

Gergely Mark; Urko Reinosa; Zsolt Szp

2014-10-26T23:59:59.000Z

170

Spatially-discretized high-temperature approximations and theirO(N) implementation on a grid  

SciTech Connect (OSTI)

We consider the problem of performing imaginary-time propagation of wavefunctions on a grid. We demonstrate that spatially-continuous high-temperature approximations can be discretized in such a way that their convergence order is preserved. Requirements of minimal computational work and reutilization of data then uniquely determine the optimal grid, quadrature technique, and propagation method. It is shown that the optimal propagation technique is O(N) with respect to the grid size. The grid technique is utilized to compare the Monte Carlo efficiency of the Trotter-Suzuki approximation against a recently introduced fourth-order high-temperature approximation, while circumventing the issue of statistical noise, which usually prevents such comparisons from being carried out. We document the appearance of a systematic bias in the Monte Carlo estimators that involve temperature differentiation of the density matrix, bias that is due to the dependence of the eigenvalues on the inverse temperature. This bias is negotiated more successfully by the short-time approximations having higher convergence order, leading to non-trivial computational savings.

Predescu, Cristian

2006-10-01T23:59:59.000Z

171

Taming Density Functional Theory by Coarse-Graining  

E-Print Network [OSTI]

The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring limited spatial resolution, and its relation to the fine-grained theory in the $L^1\\cap L^3$ formulation of Lieb, is studied, with the object of showing it to be not only mathematically well-behaved, but consonant with the spirit of DFT, practically (computationally) adequate and sufficiently close to the standard interpretation as to accurately reflect its non-pathological properties. The coarse-grained interpretation is shown to be a good model of formal DFT in the sense that: all densities are (ensemble)-V-representable; the intrinsic energy functional $F$ is a continuous function of the density and the representing external potential is the (directional) functional derivative of the intrinsic energy. Also, the representing potential $v[\\rho]$ is quasi-continuous, in that $v[\\rho]\\rho$ is continuous as a function of $\\rho$. The limit of coarse-graining scale going to zero is studied to see if convergence to the non-pathological aspects of the fine-grained theory is adequate to justify regarding coarse-graining as a good approximation. Suitable limiting behaviors or intrinsic energy, densities and representing potentials are found. Intrinsic energy converges monotonically, coarse-grained densities converge uniformly strongly to their low-intrinsic-energy fine-grainings, and $L^{3/2}+L^\\infty$ representability of a density is equivalent to the existence of a convergent sequence of coarse-grained potential/ground-state density pairs.

Paul E. Lammert

2010-08-10T23:59:59.000Z

172

Outcome-Space Outer Approximation Algorithm for Linear ...  

E-Print Network [OSTI]

Jul 20, 2007 ... This paper presents an outcome-space outer approximation algo- rithm for globally solving the linear multiplicative programming prob- lem.

2007-07-20T23:59:59.000Z

173

approximate analytical structural: Topics by E-print Network  

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

developed method has been extended to a nonlocal equation arising in steady water wave propagation in two dimensions. We obtain analyic approximation of steady water wave...

174

E-Print Network 3.0 - approximation descriptions microscopiques...  

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

de l'approximation locale. Ce calcul est entirement... :lpmmc.grenoble.cnrs.frspip.php?article404 Description : Les polaritons de cavit sont des quasiparticules hybrides...

175

On Low Rank Matrix Approximations with Applications to Synthesis ...  

E-Print Network [OSTI]

a given matrix by a matrix of specified (low rank) in the uniform norm. ... Note that in the existing literature on low rank approximation of matrices the empha-.

2011-05-23T23:59:59.000Z

176

Finding approximately rank-one submatrices with the nuclear norm ...  

E-Print Network [OSTI]

We propose a convex optimization formulation with the nuclear norm and l1-norm to find a large approximately rank-one submatrix of a given nonnegative matrix...

2010-11-08T23:59:59.000Z

177

Finding approximately rank-one submatrices with the nuclear norm ...  

E-Print Network [OSTI]

Nov 8, 2010 ... Abstract: We propose a convex optimization formulation with the nuclear norm and $\\ell_1$-norm to find a large approximately rank-one...

Xuan Vinh Doan

2010-11-08T23:59:59.000Z

178

aerodynamic response approximation: Topics by E-print Network  

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

Page Topic Index 1 Managing Approximate Models in Evolutionary Aerodynamic Design Optimization Computer Technologies and Information Sciences Websites Summary: algorithm to a...

179

Better approximation guarantees for job-shop scheduling  

SciTech Connect (OSTI)

Job-shop scheduling is a classical NP-hard problem. Shmoys, Stein & Wein presented the first polynomial-time approximation algorithm for this problem that has a good (polylogarithmic) approximation guarantee. We improve the approximation guarantee of their work, and present further improvements for some important NP-hard special cases of this problem (e.g., in the preemptive case where machines can suspend work on operations and later resume). We also present NC algorithms with improved approximation guarantees for some NP-hard special cases.

Goldberg, L.A.; Paterson, M. [Univ. of Warwick, Conventry (United Kingdom); Srinivasan, A. [National Univ. of Singapore (Singapore)] [and others

1997-06-01T23:59:59.000Z

180

An Outer-Inner Approximation for separable MINLPs  

E-Print Network [OSTI]

In this paper, we propose several improvements to outer approximation for a subclass of ..... The third and last ingredient, is a procedure for finding a first feasible...

2011-06-03T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

approximate block newton: Topics by E-print Network  

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

Abstract An extended product-form approximation, based on the principle of maximum entropy (ME), is characterised Ould-Khaoua, Mohamed 28 Low-lying dipole response...

182

Upgrading of biorenewables to high energy density fuels  

SciTech Connect (OSTI)

According to a recent report, lignocellulose is the most abundant renewable biological resource on earth, with an annual production of {approx} 200 x 10{sup 9} tons. Conversion of lignocellulosics derived from wood, agricultural wastes, and woody grasses into liquid fuels and value-added chemical feedstocks is an active area of research that has seen an explosion of effort due to the need to replace petroleum based sources. The carbohydrates D-glucose (C{sub 6}), L-arabinose (C{sub 5}), and D-xylose (C{sub 5}) are readily obtained from the hydrolysis of lignocellulose and constitute the most abundant renewable organic carbon source on the planet. Because they are naturally produced on such a large scale, these sugars have the greatest potential to displace petrochemical derived transportation fuel. Recent efforts in our laboratories aimed towards the production of high energy density transportation fuels from carbohydrates have been structured around the parameters of selective carbohydrate carbon chain extension chemistries, low reaction temperatures, and the desired use of water or neat substrate as the solvent. Some of our efforts in this regard will be presented.

Gordon, John C [Los Alamos National Laboratory; Batista, Enrique R [Los Alamos National Laboratory; Chen, Weizhong [Los Alamos National Laboratory; Currier, Robert P [Los Alamos National Laboratory; Dirmyer, Matthew R [Los Alamos National Laboratory; John, Kevin D [Los Alamos National Laboratory; Kim, Jin K [Los Alamos National Laboratory; Keith, Jason [Los Alamos National Laboratory; Martin, Richard L [Los Alamos National Laboratory; Pierpont, Aaron W [Los Alamos National Laboratory; Silks Ill, L. A. "" Pete [Los Alamos National Laboratory; Smythe, Mathan C [Los Alamos National Laboratory; Sutton, Andrew D [Los Alamos National Laboratory; Taw, Felicia L [Los Alamos National Laboratory; Trovitch, Ryan J [Los Alamos National Laboratory; Vasudevan, Kalyan V [Los Alamos National Laboratory; Waidmann, Christopher R [Los Alamos National Laboratory; Wu, Ruilian [Los Alamos National Laboratory; Baker, R. Thomas [UNIV OF OTTAWWA; Schlaf, Marcel [UNIV OF GUELPH

2010-12-07T23:59:59.000Z

183

USING CUMULATIVE NUMBER DENSITIES TO COMPARE GALAXIES ACROSS COSMIC TIME  

SciTech Connect (OSTI)

Comparing galaxies across redshifts at fixed cumulative number density is a popular way to estimate the evolution of specific galaxy populations. This method ignores scatter in mass accretion histories and galaxy-galaxy mergers, which can lead to errors when comparing galaxies over large redshift ranges (?z > 1). We use abundance matching in the ?CDM paradigm to estimate the median change in cumulative number density with redshift and provide a simple fit (+0.16 dex per unit ?z) for progenitors of z = 0 galaxies. We find that galaxy descendants do not evolve in the same way as galaxy progenitors, largely due to scatter in mass accretion histories. We also provide estimates for the 1? range of cumulative number densities corresponding to galaxy progenitors and descendants. Finally, we discuss some limits on cumulative number density comparisons, which arise due to difficulties measuring physical quantities (e.g., stellar mass) consistently across redshifts. A public tool to calculate cumulative number density evolution for galaxies, as well as approximate halo masses, is available online.

Behroozi, Peter S.; Wechsler, Risa H. [Kavli Institute for Particle Astrophysics and Cosmology, SLAC National Accelerator Laboratory, Stanford, CA 94305 (United States)] [Kavli Institute for Particle Astrophysics and Cosmology, SLAC National Accelerator Laboratory, Stanford, CA 94305 (United States); Marchesini, Danilo [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)] [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States); Muzzin, Adam [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)] [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Papovich, Casey [Department of Physics and Astronomy, Texas A and M University, College Station, TX 77843 (United States)] [Department of Physics and Astronomy, Texas A and M University, College Station, TX 77843 (United States); Stefanon, Mauro [Physics and Astronomy Department, University of Missouri, Columbia, MO 65211 (United States)] [Physics and Astronomy Department, University of Missouri, Columbia, MO 65211 (United States)

2013-11-01T23:59:59.000Z

184

Cosmic density and velocity fields in Lagrangian perturbation theory  

E-Print Network [OSTI]

A first- and second-order relation between cosmic density and peculiar-velocity fields is presented. The calculation is purely Lagrangian and it is derived using the second-order solutions of the Lagrange-Newton system obtained by Buchert & Ehlers. The procedure is applied to two particular solutions given generic initial conditions. In this approach, the continuity equation yields a relation between the over-density and peculiar-velocity fields that automatically satisfies Euler's equation because the orbits are derived from the Lagrange-Newton system. This scheme generalizes some results obtained by Nusser et al. (1991) in the context of the Zel'dovich approximation. As opposed to several other reconstruction schemes, in this approach it is not necessary to truncate the expansion of the Jacobian given by the continuity equation in order to calculate a first- or second-order expression for the density field. In these previous schemes, the density contrast given by (a) the continuity equation and (b) Euler's equation are mutually incompatible. This inconsistency arises as a consequence of an improper handling of Lagrangian and Eulerian coordinates in the analysis. Here, we take into account the fact that an exact calculation of the density is feasible in the Lagrangian picture and therefore an accurate and consistent description is obtained.

Mikel Susperregi; Thomas Buchert

1997-08-04T23:59:59.000Z

185

Revisiting density functionals for the primitive model of electric double layers  

SciTech Connect (OSTI)

Density functional theory (DFT) calculations are typically based on approximate functionals that link the free energy of a multi-body system of interest with the underlying one-body density distributions. Whereas good performance is often proclaimed for new developments, it is difficult to vindicate the theoretical merits relative to alternative versions without extensive comparison with the numerical results from molecular simulations. Besides, approximate functionals may defy statistical-mechanical sum rules and result in thermodynamic inconsistency. Here we compare systematically several versions of density functionals for ionic distributions near a charged surface using the primitive model of electric double layers. We find that the theoretical performance is sensitive not only to the specific forms of the density functional but also to the range of parameter space and the precise properties under consideration. In general, incorporation of the thermodynamic sum rule into the DFT calculations shows significant improvements for both electrochemical properties and ionic distributions.

Jiang, Jian [Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521 (United States) [Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521 (United States); Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029 (China); Cao, Dapeng, E-mail: jwu@engr.ucr.edu, E-mail: doug@chem.byu.edu, E-mail: caodp@mail.buct.edu.cn [Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029 (China)] [Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029 (China); Henderson, Douglas, E-mail: jwu@engr.ucr.edu, E-mail: doug@chem.byu.edu, E-mail: caodp@mail.buct.edu.cn [Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602 (United States)] [Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602 (United States); Wu, Jianzhong, E-mail: jwu@engr.ucr.edu, E-mail: doug@chem.byu.edu, E-mail: caodp@mail.buct.edu.cn [Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521 (United States)] [Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, California 92521 (United States)

2014-01-28T23:59:59.000Z

186

Density functional theory of freezing for soft interactions in two dimensions  

E-Print Network [OSTI]

A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic colloids on an interface, which are additionally exposed to an external magnetic field. An extended modified weighted density approximation which includes correct triplet correlations in the liquid state is used. The theoretical prediction of the freezing transition is in good agreement with experimental and simulation data.

Sven van Teeffelen; Christos N. Likos; Norman Hoffmann; Hartmut Lwen

2006-04-18T23:59:59.000Z

187

Density distribution for the molecules of a liquid in a semi-infinite space  

E-Print Network [OSTI]

The Sutherland approximation to the van der Waals forces is applied to the derivation of a self-consistent Vlasov-type field in a liquid filling a half space, bordering vacuum. The ensuing Vlasov equation is then derived, and solved to predict the behavior of the density at and in the vicinity of the liquid-vacuum interface. A numerical solution to the Vlasov equation is also produced and the density profile shown and discussed.

V. Molinari; B. D. Ganapol; D. Mostacci

2015-03-04T23:59:59.000Z

188

Intercrystalline density on nanocrystalline nickel  

SciTech Connect (OSTI)

Most methods currently available for the synthesis of nanostructured materials result in considerable residual porosity. Studies concerned with the novel structures and properties of these materials are thus compromised by the intrinsically high levels of porosity. As recently shown by Kristic et al., porosity can have a significant effect on fundamental materials properties such as Young`s modulus. One of the most promising techniques for the production of fully dense nanocrystalline materials is electrodeposition. In the present work, the residual porosity and density of nanostructured nickel produced by the electrodeposition method is assessed and discussed in light of the intrinsic intercrystalline density of nickel.

Haasz, T.R.; Aust, K.T. [Univ. of Toronto, Ontario (Canada). Dept. of Metallurgy and Materials Science] [Univ. of Toronto, Ontario (Canada). Dept. of Metallurgy and Materials Science; Palumbo, G. [Ontario Hydro Research Div., Toronto, Ontario (Canada)] [Ontario Hydro Research Div., Toronto, Ontario (Canada); El-Sherik, A.M.; Erb, U. [Queen`s Univ., Kingston, Ontario (Canada). Dept. of Materials and Metallurgical Engineering] [Queen`s Univ., Kingston, Ontario (Canada). Dept. of Materials and Metallurgical Engineering

1995-02-01T23:59:59.000Z

189

Density changes in amorphous Pd{sub 80}Si{sub 20} during low temperature ion irradiation  

SciTech Connect (OSTI)

Density changes in amorphous Pd{sub 80}Si{sub 20} during ion irradiation below 100K were detected by in situ HVEM measurements of the changes in specimen length as a function of ion fluence. A decrease in mass density as a function of the ion fluence was observed. The saturation value of the change in mass density was determined to be approximately -1.2%.

Schumacher, G.; Birtcher, R.C.; Rehn, L.E.

1994-11-01T23:59:59.000Z

190

Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting  

SciTech Connect (OSTI)

A local density fitting scheme is considered in which atomic orbital (AO) products are approximated using only auxiliary AOs located on one of the nuclei in that product. The possibility of variational collapse to an unphysical attractive electron state that can affect such density fitting [P. Merlot, T. Kjrgaard, T. Helgaker, R. Lindh, F. Aquilante, S. Reine, and T. B. Pedersen, J. Comput. Chem. 34, 1486 (2013)] is alleviated by including atom-wise semidiagonal integrals exactly. Our approach leads to a significant decrease in the computational cost of density fitting for HartreeFock theory while still producing results with errors 25 times smaller than standard, nonlocal density fitting. Our method allows for large HartreeFock and density functional theory computations with exact exchange to be carried out efficiently on large molecules, which we demonstrate by benchmarking our method on 200 of the most widely used prescription drug molecules. Our new fitting scheme leads to smooth and artifact-free potential energy surfaces and the possibility of relatively simple analytic gradients.

Hollman, David S. [Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States) [Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States); Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States); Schaefer, Henry F. [Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States)] [Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States); Valeev, Edward F. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)] [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

2014-02-14T23:59:59.000Z

191

Time Dependent Density Functional Theory An introduction  

E-Print Network [OSTI]

Time Dependent Density Functional Theory An introduction Francesco Sottile LSI, Ecole Polytechnique (ETSF) Time Dependent Density Functional Theory Palaiseau, 7 February 2012 1 / 32 #12;Outline 1 Frontiers 4 Perspectives and Resources Francesco Sottile (ETSF) Time Dependent Density Functional Theory

Botti, Silvana

192

Time Dependent Density Functional Theory An Introduction  

E-Print Network [OSTI]

Time Dependent Density Functional Theory An Introduction Francesco Sottile Laboratoire des Solides) Belfast, 29 Jun 2007 Time Dependent Density Functional Theory Francesco Sottile #12;Intro Formalism Dependent Density Functional Theory Francesco Sottile #12;Intro Formalism Results Resources Outline 1

Botti, Silvana

193

Statistical density modification using local pattern matching  

DOE Patents [OSTI]

A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

Terwilliger, Thomas C.

2007-01-23T23:59:59.000Z

194

Born-Oppenheimer approximation for a harmonic molecule  

E-Print Network [OSTI]

We apply the Born-Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We address the problem of identical nuclei and discuss other applications of the model and its limitations.

Francisco M. Fernandez

2008-10-13T23:59:59.000Z

195

The Born-Oppenheimer Approximation C. David Sherrill  

E-Print Network [OSTI]

The Born-Oppenheimer Approximation C. David Sherrill School of Chemistry and Biochemistry Georgia as a product of nuclear and elec- tronic terms, (r, R) = (r)(R). We thus introduce the Born-Oppenheimer that the total wavefunction is given as (r; R)(R). The Born-Oppenheimer approximation rests on the fact

Sherrill, David

196

Energy Content of Colliding Plane Waves using Approximate Noether Symmetries  

E-Print Network [OSTI]

This paper is devoted to study the energy content of colliding plane waves using approximate Noether symmetries. For this purpose, we use approximate Lie symmetry method of Lagrangian for differential equations. We formulate the first-order perturbed Lagrangian for colliding plane electromagnetic and gravitational waves. It is shown that in both cases, there does not exist

M. Sharif; Saira Waheed

2011-09-19T23:59:59.000Z

197

Parallel algorithms for approximation of distance maps on parametric surfaces  

E-Print Network [OSTI]

results demonstrate up to four orders of magnitude improvement in execution time compared to the state(n) numerical algorithm for first-order approximation of geodesic distances on geometry images, where n charts, parallel algorithms, GPU, SIMD 1. INTRODUCTION Approximation of geodesic distances on curved

Kimmel, Ron

198

Neural Network-Based Accelerators for Transcendental Function Approximation  

E-Print Network [OSTI]

Neural Network-Based Accelerators for Transcendental Function Approximation Schuyler Eldridge accelerators has the potential to sustain the his- toric energy and performance improvements of computing systems. We propose the use of NN-based accelerators to approximate mathematical functions in the GNU C

Joshi, Ajay

199

APPROXIMATE HAMILTON DECOMPOSITIONS OF ROBUSTLY EXPANDING REGULAR DIGRAPHS  

E-Print Network [OSTI]

APPROXIMATE HAMILTON DECOMPOSITIONS OF ROBUSTLY EXPANDING REGULAR DIGRAPHS DERYK OSTHUS and is a robust outexpander has an approximate decomposition into edge-disjoint Hamilton cycles, i.e. G contains a set of r -o(r) edge-disjoint Hamilton cycles. Here G is a robust outexpander if for every set S which

Osthus, Deryk

200

Absolute Approximation of Tukey Depth: Theory and Experiments  

E-Print Network [OSTI]

Absolute Approximation of Tukey Depth: Theory and Experiments Dan Chen School of Computer Science¨ur Theoretische Informatik Abstract A Monte Carlo approximation algorithm for the Tukey depth problem in high. Keywords: Tukey depth, computational geometry 1. Introduction Tukey depth is also known as location depth

Morin, Pat

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

HEREDITARY APPROXIMATION PROPERTY W. B. JOHNSON AND A. SZANKOWSKI  

E-Print Network [OSTI]

HEREDITARY APPROXIMATION PROPERTY W. B. JOHNSON AND A. SZANKOWSKI Abstract. If X is a Banach space approximation property, trace formula. Johnson was supported in part by NSF DMS-0500292, DMS-1001321, and the U.S.-Israel Binational Science Foundation. 1 #12;2 W. B. JOHNSON AND A. SZANKOWSKI (S) Is there a HAPpy space that has

Johnson, William B.

202

Approximate Dynamic Programming for High Dimensional Resource Allocation Problems  

E-Print Network [OSTI]

the dimensionality of these variables is in the ten thousand to one million range. We describe an approximation in Section II by presenting a simple but general model for the management of discrete resources. Section III describes an algorithmic strategy using the principles of approximate dynamic programming. Section IV

Powell, Warren B.

203

Vehicle Sharing System Pricing Regulation: A Fluid Approximation  

E-Print Network [OSTI]

Vehicle Sharing System Pricing Regulation: A Fluid Approximation Ariel Waserhole 1,2 Vincent Jost2 This paper gives a fluid approximation for a Vehicle Sharing System Pricing problem (VSS-P). 1. The VSS benchmark and an experimental protocol is created for the general Vehicle Sharing System optimization

204

Approximation of Harmonic Maps and Wave Maps Soren Bartels  

E-Print Network [OSTI]

Approximation of Harmonic Maps and Wave Maps S¨oren Bartels Partial differential equations to certain boundary condtions. If X = then critical points u : N are called harmonic maps into N, ·) = u0, tu(0, ·) = v0. To approximate harmonic maps or wave maps we consider a regular triangula- tion

Bartels, Soeren

205

Local Approximation of the Efficient Frontier in Robust Design  

E-Print Network [OSTI]

Local Approximation of the Efficient Frontier in Robust Design Jinhuan Zhang, Graduate Assistant as an approximation of the efficient frontier to explore alternative robust design solutions. The proposed procedure, and for efficient frontiers with both convex and nonconvex behaviors. This quadratic utility function provides

Chen, Wei

206

New approximation for free surface flow of groundwater: capillarity correction  

E-Print Network [OSTI]

capillarity correction for free surface groundwater flow as modelled by the Boussinesq equation is re; Shallow flow expansion; Simplified approximation 1. Introduction Groundwater heads in coastal aquifersNew approximation for free surface flow of groundwater: capillarity correction D.-S. Jeng a,*, B

Walter, M.Todd

207

Open problems in nuclear density functional theory  

E-Print Network [OSTI]

This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory, iii) a proper implementation of a density functional for an "intrinsic" rotational density, iv) the possible existence of a potential driving the square root of the density, and v) the existence of many models where a density functional can be explicitly constructed.

B. G. Giraud

2009-11-30T23:59:59.000Z

208

Transformations for densities Linear transformations  

E-Print Network [OSTI]

' & $ % Lecture 28 Transformations for densities Linear transformations 1-1 differentiable functions General transformations Expectation of a function 1 #12;' & $ % Transformations for discrete transformation of a U[0, 1] · Take X U[0, 1], so that fX(x) = 1 0 0 and set Y

Adler, Robert J.

209

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

E-Print Network [OSTI]

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.

Shulenburger, Luke; Desjarlais, M P

2015-01-01T23:59:59.000Z

210

Excitations and benchmark ensemble density functional theory for two electrons  

SciTech Connect (OSTI)

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States)] [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States)] [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)] [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)

2014-05-14T23:59:59.000Z

211

Density waves in the shearing sheet I. Swing amplification  

E-Print Network [OSTI]

The shearing sheet model of a galactic disk is studied anew. The theoretical description of its dynamics is based on three building blocks: Stellar orbits, which are described here in epicyclic approximation, the collisionless Boltzmann equation determining the distribution function of stars in phase space, and the Poisson equation in order to take account of the self-gravity of the disk. Using these tools I develop a new formalism to describe perturbations of the shearing sheet. Applying this to the unbounded shearing sheet model I demonstrate again how the disturbances of the disk evolve always into `swing amplified' density waves, i.e. spiral-arm like, shearing density enhancements, which grow and decay while the wave crests swing by from leading to trailing orientation. Several examples are given how such `swing amplification' events are incited in the shearing sheet.

B. Fuchs

2001-03-02T23:59:59.000Z

212

Non-perturbative calculation of molecular magnetic properties within current-density functional theory  

SciTech Connect (OSTI)

We present a novel implementation of KohnSham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic fields are treated non-perturbatively, which enable the study of both magnetic response properties and the effects of strong fields, using either standard density functionals or current-density functionalsthe implementation is the first fully self-consistent implementation of the latter for molecules. Pilot applications are presented for the finite-field calculation of molecular magnetizabilities, hypermagnetizabilities, and nuclear magnetic resonance shielding constants, focusing on the impact of current-density functionals on the accuracy of the results. Existing current-density functionals based on the gauge-invariant vorticity are tested and found to be sensitive to numerical details of their implementation. Furthermore, when appropriately regularized, the resulting magnetic properties show no improvement over standard density-functional results. An advantage of the present implementation is the ability to apply density-functional theory to molecules in very strong magnetic fields, where the perturbative approach breaks down. Comparison with high accuracy full-configuration-interaction results show that the inadequacies of current-density approximations are exacerbated with increasing magnetic field strength. Standard density-functionals remain well behaved but fail to deliver high accuracy. The need for improved current-dependent density-functionals, and how they may be tested using the presented implementation, is discussed in light of our findings.

Tellgren, E. I., E-mail: erik.tellgren@kjemi.uio.no; Lange, K. K.; Ekstrm, U.; Helgaker, T. [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway)] [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); Teale, A. M., E-mail: andrew.teale@nottingham.ac.uk [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Furness, J. W. [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)] [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2014-01-21T23:59:59.000Z

213

Usefulness of bound-state approximations in reaction theory  

SciTech Connect (OSTI)

A bound-state approximation when applied to certain operators, such as the many-body resolvent operator for a two-body fragmentation channel, in many-body scattering equations, reduces such equations to equivalent two-body scattering equations which are supposed to provide a good description of the underlying physical process. In this paper we test several variants of bound-state approximations in the soluble three-boson Amado model and find that such approximations lead to weak and unacceptable kernels for the equivalent two-body scattering equations and hence to a poor description of the underlying many-body process.

Adhikari, S.K.

1981-08-01T23:59:59.000Z

214

Improved approximate formulas for flux from cylindrical and rectangular sources  

SciTech Connect (OSTI)

This report provides two new approximate formulas for the flux at detector points outside the radial and axial extensions of a homogeneous cylindrical source and improved approximate formulas for the flux at points opposite rectangular surface sources. These formulas extend the range of geometries for which analytic approximations may be used by shield design engineers to make rapid scoping studies and check more extensive calculations for reasonableness. These formulas can be used to support skeptical, independent evaluations and are also valuable teaching tools for introducing shield designers to complex shield analyses.

Wallace, O.J.; Bokharee, S.A.

1993-03-01T23:59:59.000Z

215

AdS/CFT correspondence beyond its supergravity approximation  

E-Print Network [OSTI]

We will study the AdS/CFT correspondence beyond its supergravity approximation by deforming an effective field theory on AdS by string length scale effects. We will explicitly show that the conformal dimensions of both the relevant and the irrelevant operators receive correction from these string theory effects going beyond its supergravity approximation. However, as is expected from the full string theory on AdS (not just its supergravity approximation) being dual to the $\\mathcal{N}=4$ super-Yang-Mills theory, the conformal dimension of marginal operators do not receive any such corrections.

Mir Faizal; Ahmed Farag Ali; Ali Nassar

2014-05-18T23:59:59.000Z

216

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

SciTech Connect (OSTI)

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.

Gidopoulos, Nikitas I. [ISIS, Rutherford Appleton Laboratory, STFC, Didcot, OX11 0QX, Oxon (United Kingdom)

2011-04-15T23:59:59.000Z

217

Joint density-functional theory for electronic structure of solvated systems  

E-Print Network [OSTI]

We introduce a new form of density functional theory for the {\\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. A simple approximate functional predicts, without any fitting of parameters to solvation data, solvation energies as well as state-of-the-art quantum-chemical cavity approaches, which require such fitting.

Sahak Petrosyan; Jean-Francois Briere; David Roundy; T. A. Arias

2007-02-09T23:59:59.000Z

218

Effect of electron density profile on power absorption of high frequency electromagnetic waves in plasma  

SciTech Connect (OSTI)

Considering different typical electron density profiles, a multi slab approximation model is built up to study the power absorption of broadband (0.75-30 GHz) electromagnetic waves in a partially ionized nonuniform magnetized plasma layer. Based on the model, the power absorption spectra for six cases are numerically calculated and analyzed. It is shown that the absorption strongly depends on the electron density fluctuant profile, the background electron number density, and the collision frequency. A potential optimum profile is also analyzed and studied with some particular parameters.

Xi Yanbin; Liu Yue [MOE Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)

2012-07-15T23:59:59.000Z

219

Jacek Dobaczewski Density functional theory and energy  

E-Print Network [OSTI]

Jacek Dobaczewski Density functional theory and energy density functionals in nuclear physics Jacek Functional #12;Jacek Dobaczewski Mean-Field Theory Density Functional Theory · mean-field one? Density Functional Theory: A variational method that uses observables as variational parameters. #12;Jacek

Dobaczewski, Jacek

220

Density Functional Theory (DFT) Rob Parrish  

E-Print Network [OSTI]

Density Functional Theory (DFT) Rob Parrish robparrish@gmail.com 1 #12;Agenda · The mechanism Easy to do this Why? Because of Hermitian Operators: Kinetic Energy Density: #12;Density Functional The density completely defines the observable state of the system: The way in which it does so (the functional

Sherrill, David

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Cumulative sum quality control for calibrated breast density measurements  

SciTech Connect (OSTI)

Purpose: Breast density is a significant breast cancer risk factor. Although various methods are used to estimate breast density, there is no standard measurement for this important factor. The authors are developing a breast density standardization method for use in full field digital mammography (FFDM). The approach calibrates for interpatient acquisition technique differences. The calibration produces a normalized breast density pixel value scale. The method relies on first generating a baseline (BL) calibration dataset, which required extensive phantom imaging. Standardizing prospective mammograms with calibration data generated in the past could introduce unanticipated error in the standardized output if the calibration dataset is no longer valid. Methods: Sample points from the BL calibration dataset were imaged approximately biweekly over an extended timeframe. These serial samples were used to evaluate the BL dataset reproducibility and quantify the serial calibration accuracy. The cumulative sum (Cusum) quality control method was used to evaluate the serial sampling. Results: There is considerable drift in the serial sample points from the BL calibration dataset that is x-ray beam dependent. Systematic deviation from the BL dataset caused significant calibration errors. This system drift was not captured with routine system quality control measures. Cusum analysis indicated that the drift is a sign of system wear and eventual x-ray tube failure. Conclusions: The BL calibration dataset must be monitored and periodically updated, when necessary, to account for sustained system variations to maintain the calibration accuracy.

Heine, John J.; Cao Ke; Beam, Craig [Cancer Prevention and Control Division, Moffitt Cancer Center, 12902 Magnolia Drive, Tampa, Florida 33612 (United States); Division of Epidemiology and Biostatistics, School of Public Health, University of Illinois at Chicago, 1603 W. Taylor St., Chicago, Illinois 60612 (United States)

2009-12-15T23:59:59.000Z

222

Gravimeter yields rock density for cavern during operations  

SciTech Connect (OSTI)

Designing underground cavities and especially planning for caverns in salt formations for storage require investigations of several questions that are posed in this paper. A downhole gravimeter can determine rock density in a natural gas storage cavern while it is in operation or still being solution mined. Operating conditions or solution mining in progress precludes use of a standard density tool during conventional well-logging procedures. Rock density is one of the principal input parameters for rock mechanical investigations in specifying optimum pressure levels in storage caverns. The advantages and disadvantages of the system, as well as of the technical logging procedures, follow. The gravimeter tool: measures rock densities up to approximately 20 m into the formation; logs through casing (independent of a drilling rig); is unaffected by drilling mud; is unaffected by size and variation of caliber. But it also: does not measure continuously; makes logging time-consuming and requires a certain mobilization time; delivers data whose accuracy depends o the homogeneity of the formation or level of information available on the structure in question.

Folle, S.; Rolfs, O. [Kavernen Bau- and Betriebs-GmbH, Hannover (Germany)

1996-01-22T23:59:59.000Z

223

Electron density estimations derived from spacecraft potential measurements on Cluster in tenuous plasma regions  

E-Print Network [OSTI]

in the solar wind, the magnetosheath, and the plasmashere by the use of CIS ion density and WHISPER electron, in operation from early 2001 in a high inclination orbit, have provided data over nearly half of the 11-year are in the magnetotail from approximately beginning of July to end of October, and the high inclination orbit makes

California at Berkeley, University of

224

Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations  

SciTech Connect (OSTI)

Thin films of V{sub 2}O{sub 5} were prepared by sputter deposition onto transparent and electrically conducting substrates and were found to be X-ray amorphous. Their electrochemical density of states was determined by chronopotentiometry and displayed a pronounced low-energy peak followed by an almost featureless contribution at higher energies. These results were compared with density functional theory calculations for amorphous V{sub 2}O{sub 5}. Significant similarities were found between measured data and computations; specifically, the experimental low-energy peak corresponds to a split-off part of the conduction band apparent in the computations. Furthermore, the calculations approximately reproduce the experimental band gap observed in optical measurements.

Lykissa, Iliana; Li, Shu-Yi; Granqvist, Claes G.; Niklasson, Gunnar A., E-mail: gunnar.niklasson@angstrom.uu.se [Department of Engineering Sciences, The ngstrm Laboratory, Uppsala University, P.O. Box 534, SE-75121 Uppsala (Sweden); Ramzan, Muhammad [Department of Physics and Astronomy, The ngstrm Laboratory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden); Chakraborty, Sudip; Ahuja, Rajeev [Department of Physics and Astronomy, The ngstrm Laboratory, Uppsala University, P.O. Box 516, SE-75120 Uppsala (Sweden); Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm (Sweden)

2014-05-14T23:59:59.000Z

225

On the mathematical treatment of the Born-Oppenheimer approximation  

E-Print Network [OSTI]

Motivated by a paper by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigourous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common use of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by B.T. Sutcliffe and R.G. Woolley. The paper neither contains mathematical statements nor proofs. Instead we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.

Thierry Jecko

2014-04-24T23:59:59.000Z

226

Numerical Test of Born-Oppenheimer Approximation in Chaotic Systems  

E-Print Network [OSTI]

We study the validity of the Born-Oppenheimer approximation in chaotic dynamics. Using numerical solutions of autonomous Fermi accelerators, we show that the general adiabatic conditions can be interpreted as the narrowness of the chaotic region in phase space.

Jeong-Bo Shim; Mahir S. Hussein; Martina Hentschel

2009-08-04T23:59:59.000Z

227

The local potential approximation in the background field formalism  

E-Print Network [OSTI]

Working within the familiar local potential approximation, and concentrating on the example of a single scalar field in three dimensions, we show that the commonly used approximation method of identifying the total and background fields, leads to pathologies in the resulting fixed point structure and the associated spaces of eigenoperators. We then show how a consistent treatment of the background field through the corresponding modified shift Ward identity, can cure these pathologies, restoring universality of physical quantities with respect to the choice of dependence on the background field, even within the local potential approximation. Along the way we point out similarities to what has been previously found in the f(R) approximation in asymptotic safety for gravity.

I. Hamzaan Bridle; Juergen A. Dietz; Tim R. Morris

2014-03-20T23:59:59.000Z

228

APPROXIMATE HARTREE TYPE WAVE FUNCTIONS AND MATRIX ELEMENTS FOR...  

Office of Scientific and Technical Information (OSTI)

APPROXIMATE HARTREE TYPE WAVE FUNCTIONS AND MATRIX ELEMENTS FOR THE K AND L SHELLS OF ATOMS AND IONS Re-direct Destination: Temp Data Fields Meyerott, R.E. Temp Data Storage 3:...

229

A multiscale approximation algorithm for the cardinality constrained knapsack problem  

E-Print Network [OSTI]

I develop a multiscale approximation algorithm for the cardinality constrained knapsack problem. The algorithm consists of three steps: a rounding and reduction step where a hierarchical representation of the problem data ...

Krishnan, Bharath Kumar

2006-01-01T23:59:59.000Z

230

Generalized eikonal approximation for strong-field ionization  

E-Print Network [OSTI]

We develop the eikonal perturbation theory to describe the strong-field ionization by finite laser pulses. This approach in the first order with respect to the binding potential (the so-called generalized eikonal approximation) avoids a singularity at the potential center. Thus, in contrast to the ordinary eikonal approximation, it allows to treat rescattering phenomena in terms of quantum trajectories. We demonstrate how the first Born approximation and its domain of validity follow from eikonal perturbation theory. Using this approach, we study the coherent diffraction patterns in photoelectron energy spectra and their modifications induced by the interaction of photoelectrons with the atomic potential. Along with these first results, we discuss the prospects of using the generalized eikonal approximation to study strong-field ionization from multi-centered atomic systems and to study other strong-field phenomena.

Vlez, F Cajiao; Kami?ski, J Z

2015-01-01T23:59:59.000Z

231

Human sciences The human sciences database contains approximately 254 academic  

E-Print Network [OSTI]

Human sciences The human sciences database contains approximately 254 academic journals and statistical reports on the following subjects: (comparative literature, theology, history and geography, education, psychology, arts, languages and Library Science) Social sciences The social sciences database

232

Penumbra Maps: Approximate Soft Shadows in Real-Time  

E-Print Network [OSTI]

;Penumbra Map Assumptions · A hard shadow is a reasonable approximation for a shadow's umbra · Object silhouettes remain constant over light's surface #12;Key Insight · When using a hard shadow as the umbra, all

Wyman, Chris

233

Approximate Dynamic Programming with Affine ADDs Scott Sanner  

E-Print Network [OSTI]

Approximate Dynamic Programming with Affine ADDs Scott Sanner NICTA and ANU Canberra, Australia and Multiagent Systems (AAMAS 2010), van der Hoek, Kaminka, Lespérance, Luck and Sen (eds.), May, 10­14, 2010

Sanner, Scott

234

SPLITTING MANIFOLD APPROXIMATE FIBRATIONS J. L. BRYANT AND P. KIRBY  

E-Print Network [OSTI]

SPLITTING MANIFOLD APPROXIMATE FIBRATIONS J. L. BRYANT AND P. KIRBY Abstract. Suppose M, embeddings. Partially supported by NSF grant DMS-9626624. 1 #12; 2 J. L. BRYANT AND P. KIRBY 2. Definitions

Aluffi, Paolo

235

Approximate Associative Memristive Memory for Energy-Efficient GPUs  

E-Print Network [OSTI]

Approximate Associative Memristive Memory for Energy-Efficient GPUs Abbas Rahimi, Amirali Ghofrani at the architectural and algorithmic levels. At the hardware level, energy-efficiency techniques that employ voltage

Liebling, Michael

236

Approximation algorithms for grammar-based data compression  

E-Print Network [OSTI]

This thesis considers the smallest grammar problem: find the smallest context-free grammar that generates exactly one given string. We show that this problem is intractable, and so our objective is to find approximation ...

Lehman, Eric (Eric Allen), 1970-

2002-01-01T23:59:59.000Z

237

Regularity and approximation of systems arising in electromagnetic interrogation of  

E-Print Network [OSTI]

Regularity and approximation of systems arising in electromagnetic interrogation of dielectric describes the electromagnetic interrogation of dielectric materials. We address the well describing the electromagnetic in- terrogation of dielectric materials. Let E and H be the intensities

238

Approximate translation : media, narrative, and experience in urban design  

E-Print Network [OSTI]

Approximate translation is developed as a design process through which the place-embedded history of an urban environment can be understood, allowing for better design and intervention in that urban environment. Generally, ...

Crisman, Jonathan

2013-01-01T23:59:59.000Z

239

Approximating the Minimum Spanning Tree Weight in Sublinear Time  

E-Print Network [OSTI]

Approximating the Minimum Spanning Tree Weight in Sublinear Time Bernard Chazelle #3; Ronitt a parameter 0 minimum spanning tree- components algorithm picks O(1=#15; 2 ) vertices in the graph and then grows \\local spanning trees" whose

Trevisan, Luca

240

Adaptive Gaussian Predictive Process Approximation Surya T Tokdar  

E-Print Network [OSTI]

exploration of Gaussian process models, including Bayesian treatments. For theoreti- cal details on commonAdaptive Gaussian Predictive Process Approximation Surya T Tokdar Duke University Abstract We address the issue of knots selection for Gaussian predictive process methodology. Predictive process

West, Mike

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

Approximate dynamic programming with applications in multi-agent systems  

E-Print Network [OSTI]

This thesis presents the development and implementation of approximate dynamic programming methods used to manage multi-agent systems. The purpose of this thesis is to develop an architectural framework and theoretical ...

Valenti, Mario J. (Mario James), 1976-

2007-01-01T23:59:59.000Z

242

PLASMA Approximate Dynamic Programming finally cracks the locomotive optimization problem  

E-Print Network [OSTI]

PLASMA ­ Approximate Dynamic Programming finally cracks the locomotive optimization problem schedules and new operating policies. PLASMA is currently running at Norfolk Southern for strategic of PLASMA: Each locomotive is modeled individually, making it possible to capture both horsepower

Powell, Warren B.

243

The time-dependent Born-Oppenheimer approximation  

E-Print Network [OSTI]

We explain why the conventional argument for deriving the time-dependent Born-Oppenheimer approximation is incomplete and review recent mathematical results, which clarify the situation and at the same time provide a systematic scheme for higher order corrections. We also present a new elementary derivation of the correct second-order time-dependent Born-Oppenheimer approximation and discuss as applications the dynamics near a conical intersection of potential surfaces and reactive scattering.

Gianluca Panati; Herbert Spohn; Stefan Teufel

2007-12-28T23:59:59.000Z

244

Probability distribution of the vacuum energy density  

SciTech Connect (OSTI)

As the vacuum state of a quantum field is not an eigenstate of the Hamiltonian density, the vacuum energy density can be represented as a random variable. We present an analytical calculation of the probability distribution of the vacuum energy density for real and complex massless scalar fields in Minkowski space. The obtained probability distributions are broad and the vacuum expectation value of the Hamiltonian density is not fully representative of the vacuum energy density.

Duplancic, Goran; Stefancic, Hrvoje [Theoretical Physics Division, Rudjer Boskovic Institute, P.O. Box 180, HR-10002 Zagreb (Croatia); Glavan, Drazen [Department of Physics, Faculty of Science, University of Zagreb, P.O. Box 331, HR-10002 Zagreb (Croatia)

2010-12-15T23:59:59.000Z

245

Distribution of ion current density on a rotating spherical cap substrate during ion-assisted deposition  

SciTech Connect (OSTI)

The uniformity of ion density is critical for applications relying on the ion assisted deposition technique for the fabrication of the high quality thin films. The authors propose and describe here a method allowing one to calculate the ion density distribution on spherical substrate holders under stationary and rotating conditions for different positions of the ion source. The ion beam shape was approximated by a cos{sup n} function, and the ion current density was represented by a function inversely proportional to the distance from the ion source in accordance with our experimental results. As an example, a calculation of the current density distribution on the spherical cap substrate was performed for a broad beam ion source operated with an anode current of 3?A. The authors propose an approach for process optimization with respect to the ion source position and its inclination, in terms of uniformity and absolute value of the ion current density.

Marushka, Viktor; Zabeida, Oleg, E-mail: oleg.zabeida@polymtl.ca; Martinu, Ludvik [Engineering Physics Department, Polytechnique Montral, P.O. Box 6079, Downtown station, Montreal, Quebec H3C 3A7 (Canada)

2014-11-01T23:59:59.000Z

246

Shorter Tours by Nicer Ears 7/5-approximation for graphic TSP,  

E-Print Network [OSTI]

case called Graphic TSP: approximation ratio 1.5 - (Gharan, Saberi, Singh [2011]) approximation ratio 1, Saberi, Singh [2011]) approximation ratio 1.461 (Momke, Svensson [2011]) approximation ratio 1

Vygen, Jens

247

Affine maps of density matrices  

E-Print Network [OSTI]

For quantum systems described by finite matrices, linear and affine maps of matrices are shown to provide equivalent descriptions of evolution of density matrices for a subsystem caused by unitary Hamiltonian evolution in a larger system; an affine map can be replaced by a linear map, and a linear map can be replaced by an affine map. There may be significant advantage in using an affine map. The linear map is generally not completely positive, but the linear part of an equivalent affine map can be chosen to be completely positive and related in the simplest possible way to the unitary Hamiltonian evolution in the larger system.

Thomas F. Jordan

2004-11-21T23:59:59.000Z

248

Combining Density Functional Theory and Density Matrix Functional Theory Daniel R. Rohr1  

E-Print Network [OSTI]

Combining Density Functional Theory and Density Matrix Functional Theory Daniel R. Rohr1 , Julien and CNRS, 4 place Jussieu, 75252 Paris, France We combine density-functional theory with density cleavage is an ubiquitous process for chemistry. Density-matrix functional theory (DMFT) (see, e.g., Refs

Paris-Sud XI, Université de

249

Ensemble density variational methods with self- and ghost-interaction-corrected functionals  

SciTech Connect (OSTI)

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introduced by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.

Pastorczak, Ewa [Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, ul. Wroblewskiego 15, 93-590 Lodz (Poland)] [Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, ul. Wroblewskiego 15, 93-590 Lodz (Poland); Pernal, Katarzyna, E-mail: pernalk@gmail.com [Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz (Poland)] [Institute of Physics, Lodz University of Technology, ul. Wolczanska 219, 90-924 Lodz (Poland)

2014-05-14T23:59:59.000Z

250

CONVERGENCE OF DERIVATIVE APPROXIMATIONS IN THE INVERSE CONDUCTIVITY PROBLEM  

E-Print Network [OSTI]

., Bowling Green State University, Bowling Green, OH, 43403­0221 1 #12; CONVERGENCE OF FRECH ' ET DERIVATIVES of steady­state voltage potential and current density at the boundary @\\Omega from one or more (say, m ?? 1

Wade, Gordon

251

High density behaviour of nuclear symmetry energy  

E-Print Network [OSTI]

Role of the isospin asymmetry in nuclei and neutron stars, with an emphasis on the density dependence of the nuclear symmetry energy, is discussed. The symmetry energy is obtained using the isoscalar as well as isovector components of the density dependent M3Y effective interaction. The constants of density dependence of the effective interaction are obtained by reproducing the saturation energy per nucleon and the saturation density of spin and isospin symmetric cold infinite nuclear matter. Implications for the density dependence of the symmetry energy in case of a neutron star are discussed, and also possible constraints on the density dependence obtained from finite nuclei are compared.

D. N. Basu; Tapan Mukhopadhyay

2006-12-27T23:59:59.000Z

252

Variational principles with Pad approximants for tearing mode analysis  

SciTech Connect (OSTI)

Tearing modes occur in several distinct physical regimes, and it is often important to compute the inner layer response for these modes with various effects. There is a need for an approximate and efficient method of solving the inner layer equations in all these regimes. In this paper, we introduce a method of solving the inner layer equations based on using a variational principle with Pad approximants. For all the regimes considered, the main layer equations to be solved are inhomogeneous, and Pad approximants give a convenient and efficient method of satisfying the correct asymptotic behavior at the edge of the layer. Results using this variational principlePad approximant method in three of these regimes is presented. These regimes are the constant-? resistive-inertial (RI) regime, the constant-? viscoresistive regime, and the non-constant-? inviscid tearing regime. The last regime includes the constant-? RI regime and the inertial regime. The results show that reasonable accuracy can be obtained very efficiently with Pad approximants having a small number of parameters.

Cole, Andrew J. [Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States)] [Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States); Finn, John M. [Applied Mathematics and Plasma Physics, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)] [Applied Mathematics and Plasma Physics, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)

2014-03-15T23:59:59.000Z

253

Anisotropic Homogeneous Cosmologies in the Post-Newtonian Approximation  

E-Print Network [OSTI]

In this paper we explore how far the post-Newtonian theory goes in overcoming the difficulties associated with anisotropic homogeneous cosmologies in the Newtonian approximation. It will be shown that, unlike in the Newtonian case, the cosmological equations of the post-Newtonian approximation are much more in the spirit of general relativity with regard to the nine Bianchi types and issues of singularities. The situations of vanishing rotation and vanishing shear are treated separately. The homogeneous Bianchi I model is considered as an example of a rotation-free cosmology with anisotropy. It is found in the Newtonian approximation that there are arbitrary functions that need to be given for all time if the initial value problem is to be well-posed, while in the post-Newtonian case there is no such need. For the general case of a perfect fluid only the post-Newtonian theory can satisfactorily describe the effects of pressure. This is in accordance with findings in an earlier paper where the post-Newtonian approximation was applied to homogeneous cosmologies. For a shear-free anisotropic homogeneous cosmology the Newtonian theory of Heckmann and Sch\\"ucking is explored. Comparisons with its relativistic and post-Newtonian counterparts are made. In the Newtonian theory solutions exist to which there are no analogues in general relativity. The post-Newtonian approximation may provide a way out.

Tamath Rainsford

2000-07-23T23:59:59.000Z

254

SHOCK EMERGENCE IN SUPERNOVAE: LIMITING CASES AND ACCURATE APPROXIMATIONS  

SciTech Connect (OSTI)

We examine the dynamics of accelerating normal shocks in stratified planar atmospheres, providing accurate fitting formulae for the scaling index relating shock velocity to the initial density and for the post-shock acceleration factor as functions of the polytropic and adiabatic indices which parameterize the problem. In the limit of a uniform initial atmosphere, there are analytical formulae for these quantities. In the opposite limit of a very steep density gradient, the solutions match the outcome of shock acceleration in exponential atmospheres.

Ro, Stephen; Matzner, Christopher D. [Department of Astronomy and Astrophysics, University of Toronto, 50 St. George St., Toronto, ON M5S 3H4 (Canada)

2013-08-10T23:59:59.000Z

255

Laboratory testing of high energy density capacitors for electric vehicles  

SciTech Connect (OSTI)

Laboratory tests of advanced, high energy density capacitors in the Battery Test Laboratory of the Idaho National Engineering Laboratory have been performed to investigate their suitability for load-leveling the battery in an electric vehicle. Two types of devices were tested -- 3 V, 70 Farad, spiral wound, carbon-based, single cell devices and 20 V, 3. 5 Farad, mixed-oxide, multi-cell bipolar devices. The energy density of the devices, based on energy stored during charge to the rated voltage, was found to be 1--2 Wh/kg, which agreed well with that claimed by the manufacturers. Constant power discharge tests were performed at power densities up to 1500 W/kg. Discharges at higher power densities could have been performed had equipment been available to maintain constant power during discharges of less than one second. It was found that the capacitance of the devices were rate dependent with the rate dependency of the carbon-based devices being higher than that of the mixed-oxide devices. The resistance of both types of devices were relatively low being 20--30 milliohms. Testing done in the study showed that the advanced high energy density capacitors can be charged and discharged over cycles (PSFUDS) which approximate the duty cycle that would be encountered if the devices are used to load-level the battery in an electric vehicle. Thermal tests of the advanced capacitors in an insulated environment using the PSFUDS cycle showed the devices do not overheat with their temperatures increasing only 4--5{degrees}C for tests that lasted 5--7 hours. 7 refs., 33 figs., 11 tabs.

Burke, A.F.

1991-10-01T23:59:59.000Z

256

Non-perturbative QCD amplitudes in quenched and eikonal approximations  

SciTech Connect (OSTI)

Even though approximated, strong coupling non-perturbative QCD amplitudes remain very difficult to obtain. In this article, in eikonal and quenched approximations at least, physical insights are presented that rely on the newly-discovered property of effective locality. The present article also provides a more rigorous mathematical basis for the crude approximations used in the previous derivation of the binding potential of quarks and nucleons. Furthermore, the techniques of Random Matrix calculus along with Meijer G-functions are applied to analyze the generic structure of fermionic amplitudes in QCD. - Highlights: We discuss the physical insight of effective locality to QCD fermionic amplitudes. We show that an unavoidable delta function goes along with the effective locality property. The generic structure of QCD fermion amplitudes is obtained through Random Matrix calculus.

Fried, H.M. [Physics Department, Brown University, Providence, RI 02912 (United States); Grandou, T., E-mail: Thierry.Grandou@inln.cnrs.fr [Universit de Nice-Sophia Antipolis, Institut Non Linaire de Nice, UMR 6618 CNRS 7335, 1361 routes des Lucioles, 06560 Valbonne (France); Sheu, Y.-M., E-mail: ymsheu@alumni.brown.edu [Universit de Nice-Sophia Antipolis, Institut Non Linaire de Nice, UMR 6618 CNRS 7335, 1361 routes des Lucioles, 06560 Valbonne (France)

2014-05-15T23:59:59.000Z

257

Analytical approximations for x-ray cross sections III  

SciTech Connect (OSTI)

This report updates our previous work that provided analytical approximations to cross sections for both photoelectric absorption of photons by atoms and incoherent scattering of photons by atoms. This representation is convenient for use in programmable calculators and in computer programs to evaluate these cross sections numerically. The results apply to atoms of atomic numbers between 1 and 100 and for photon energiesgreater than or equal to10 eV. The photoelectric cross sections are again approximated by four-term polynomials in reciprocal powers of the photon energy. There are now more fitting intervals, however, than were used previously. The incoherent-scattering cross sections are based on the Klein-Nishina relation, but use simpler approximate equations for efficient computer evaluation. We describe the averaging scheme for applying these atomic results to any composite material. The fitting coefficients are included in tables, and the cross sections are shown graphically. 100 graphs, 1 tab.

Biggs, F; Lighthill, R

1988-08-01T23:59:59.000Z

258

Question of the Week: What are Your Greatest Energy Concerns...  

Broader source: Energy.gov (indexed) [DOE]

close due to frame distortion. This leaves airgaps. I am always forced to use the plastic sheets to prevent drafts. Replacement windows are costly, but may need to be...

259

Oak Ridge Removes Laboratory's Greatest Source of Groundwater  

Broader source: Energy.gov (indexed) [DOE]

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarly Careerlumens_placard-green.epsEnergy Second Quarter4,(National31Department

260

Peer Exchange Calls Inspire New Lessons Learned Greatest Hits | Department  

Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

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 Delicious RankCombustion | Department ofT ib l L d F SSalesOE0000652Grow Your EnergyTechnology toPaul M.of Energy

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to obtain the most current and comprehensive results.


261

What the World's GREATEST Energy Managers Do Differently | Department of  

Broader source: Energy.gov (indexed) [DOE]

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May Jun Jul(Summary) "ofEarlyEnergyDepartment ofDepartment of Energy WhileTanklessLES'Neighborhood ProgramEnergyA

262

JAMES E. HANSEN World's Greatest Crime against Humanity and Nature  

E-Print Network [OSTI]

in the face of another tragedy. Air pollution from coal kills over 1,000,000 people per year in China. Life expectancy in North China is reduced at least five years, and those living suffer many health effects. One in clean air. What makes me sick is the realization that climate change and air pollution were both

Hansen, James E.

263

What the World's Greatest Energy Managers Do Differently  

Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

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 Delicious RankCombustion |Energy Usage »of| Department ofDepartment ofAnnouncement |Renewableis EIA? And Whatit

264

Risk Bounds for Mixture Density Estimation  

E-Print Network [OSTI]

In this paper we focus on the problem of estimating a bounded density using a finite combination of densities from a given class. We consider the Maximum Likelihood Procedure (MLE) and the greedy procedure described by ...

Rakhlin, Alexander

2004-01-27T23:59:59.000Z

265

Perturbative stability of the approximate Killing field eigenvalue problem  

E-Print Network [OSTI]

An approximate Killing field may be defined on a compact, Riemannian geometry by solving an eigenvalue problem for a certain elliptic operator. This paper studies the effect of small perturbations in the Riemannian metric on the resulting vector field. It shows that small metric perturbations, as measured using a Sobolev-type supremum norm on the space of Riemannian geometries on a fixed manifold, yield small perturbations in the approximate Killing field, as measured using a Hilbert-type square integral norm. It also discusses applications to the problem of computing the spin of a generic black hole in general relativity.

Christopher Beetle; Shawn Wilder

2013-12-31T23:59:59.000Z

266

Dynamical entanglement versus symmetry and dynamics of classical approximations  

SciTech Connect (OSTI)

It is shown that dynamical entanglement between two qubits depends on the symmetry of the quantum model. On the other hand, the latter is reflected in the qualitative properties of the dynamics of a classical approximation of the quantum system. For generic separable pure initial states, the dynamical entanglement is larger if the system is less symmetric and its classical approximation is chaotic. The influence of different types of Markov environments on the established relation between the dynamical entanglement, symmetry and the classical dynamics is also studied.

Buric, Nikola [Department of Physics and Mathematics, Faculty of Pharmacy, University of Beograd, Vojvode Stepe 450, 11000 Belgrade (Serbia and Montenegro)

2006-05-15T23:59:59.000Z

267

On the approximation of crack shapes found during inservice inspection  

SciTech Connect (OSTI)

This paper addresses the characterization of axial internal flaw found during inservice inspection of a pipe. J-integral distribution for various flaw shapes is obtained using line spring finite, element method. The peak J-value and its distribution across the crack is found to be characteristic feature of each shape. The triangular shape yields peak J-value away from the center, the point of depth. The elliptic approximation results in large overestimate of J-value for unsymmetric flaws. Triangular approximation is recommended for such flaws so that further service can be obtained from the component.

Bhate, S.R.; Chawla, D.S.; Kushwaha, H.S. [Bhabha Atomic Research Centre, Bombay (India)] [and others

1997-04-01T23:59:59.000Z

268

On a non approximated approach to Extended Thermodynamics for dense gases and macromolecular fluids  

E-Print Network [OSTI]

Recently the 14 moments model of Extended Thermodynamics for dense gases and macromolecular fluids has been considered and an exact solution, of the restrictions imposed by the entropy principle and that of Galilean relativity, has been obtained through a non relativistic limit. Here we prove uniqueness of the above solution and exploit other pertinent conditions such us the convexity of the function $h'$ related to the entropy density, the problem of subsystems and the fact that the flux in the conservation law of mass must be the moment of order 1 in the conservation law of momentum. Also the solution of this last condition is here obtained without using expansions around equilibrium. The results present interesting aspects which were not suspected when only approximated solutions of this problem were known.

M. C. Carrisi; M. A. Mele; S. Pennisi

2007-12-21T23:59:59.000Z

269

Complete equation of state for neutron stars using the relativistic Hartree-Fock approximation  

SciTech Connect (OSTI)

We construct the equation of state in a wide-density range for neutron stars within relativistic Hartree-Fock approximation. The properties of uniform and nonuniform nuclear matter are studied consistently. The tensor couplings of vector mesons to baryons due to exchange contributions (Fock terms) are included, and the change of baryon internal structure in matter is also taken into account using the quark-meson coupling model. The Thomas-Fermi calculation is adopted to describe nonuniform matter, where the lattice of nuclei and the neutron drip out of nuclei are considered. Even if hyperons exist in the core of a neutron star, we obtain the maximum neutron-star mass of 1.95M{sub ?}, which is consistent with the recently observed massive pulsar, PSR J1614-2230. In addition, the strange vector (?) meson also plays a important role in supporting a massive neutron star.

Miyatsu, Tsuyoshi; Cheoun, Myung-Ki [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Yamamuro, Sachiko; Nakazato, Ken'ichiro [Department of Physics, Faculty of Science and Technology, Tokyo University of Science (TUS), Noda 278-8510 (Japan)

2014-05-02T23:59:59.000Z

270

Stellar electron-capture rates calculated with the finite-temperature relativistic random-phase approximation  

SciTech Connect (OSTI)

We introduce a self-consistent microscopic theoretical framework for modeling the process of electron capture on nuclei in stellar environment, based on relativistic energy density functionals. The finite-temperature relativistic mean-field model is used to calculate the single-nucleon basis and the occupation factors in a target nucleus, and J{sup {pi}}=0{sup {+-}}, 1{sup {+-}}, and 2{sup {+-}} charge-exchange transitions are described by the self-consistent finite-temperature relativistic random-phase approximation. Cross sections and rates are calculated for electron capture on {sup 54,56}Fe and {sup 76,78}Ge in stellar environment, and results compared with predictions of similar and complementary model calculations.

Niu, Y. F. [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Paar, N.; Vretenar, D. [Physics Department, Faculty of Science, University of Zagreb, Zagreb (Croatia); Meng, J. [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Department of Physics, University of Stellenbosch, Stellenbosch 7602 (South Africa)

2011-04-15T23:59:59.000Z

271

Oxides having high energy densities  

DOE Patents [OSTI]

Certain disclosed embodiments generally relate to oxide materials having relatively high energy and/or power densities. Various aspects of the embodiments are directed to oxide materials having a structure B.sub.i(M.sub.jY.sub.k)O.sub.2, for example, a structure Li.sub.j(Ni.sub.jY.sub.k)O.sub.2 such as Li(Ni.sub.0.5Mn.sub.0.5)O.sub.2. In this structure, Y represents one or more atoms, each independently selected from the group consisting of alkaline earth metals, transition metals, Group 14 elements, Group 15, or Group 16 elements. In some embodiments, such an oxide material may have an O3 crystal structure, and/or a layered structure such that the oxide comprises a plurality of first, repeating atomic planes comprising Li, and a plurality of second, repeating atomic planes comprising Ni and/or Y.

Ceder, Gerbrand; Kang, Kisuk

2013-09-10T23:59:59.000Z

272

Benchmark tests and spin adaptation for the particle-particle random phase approximation  

SciTech Connect (OSTI)

The particle-particle random phase approximation (pp-RPA) provides an approximation to the correlation energy in density functional theory via the adiabatic connection [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)]. It has virtually no delocalization error nor static correlation error for single-bond systems. However, with its formal O(N{sup 6}) scaling, the pp-RPA is computationally expensive. In this paper, we implement a spin-separated and spin-adapted pp-RPA algorithm, which reduces the computational cost by a substantial factor. We then perform benchmark tests on the G2/97 enthalpies of formation database, DBH24 reaction barrier database, and four test sets for non-bonded interactions (HB6/04, CT7/04, DI6/04, and WI9/04). For the G2/97 database, the pp-RPA gives a significantly smaller mean absolute error (8.3 kcal/mol) than the direct particle-hole RPA (ph-RPA) (22.7 kcal/mol). Furthermore, the error in the pp-RPA is nearly constant with the number of atoms in a molecule, while the error in the ph-RPA increases. For chemical reactions involving typical organic closed-shell molecules, pp- and ph-RPA both give accurate reaction energies. Similarly, both RPAs perform well for reaction barriers and nonbonded interactions. These results suggest that the pp-RPA gives reliable energies in chemical applications. The adiabatic connection formalism based on pairing matrix fluctuation is therefore expected to lead to widely applicable and accurate density functionals.

Yang, Yang; Steinmann, Stephan N.; Peng, Degao [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)] [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Aggelen, Helen van, E-mail: Helen.VanAggelen@UGent.be [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Department of Inorganic and Physical Chemistry, Ghent University, 9000 Ghent (Belgium); Yang, Weitao, E-mail: Weitao.Yang@duke.edu [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)] [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)

2013-11-07T23:59:59.000Z

273

The Critical Density and the Effective Excitation Density of Commonly Observed Molecular Dense Gas Tracers  

E-Print Network [OSTI]

The optically thin critical densities and the effective excitation densities to produce a 1 K km/s (or 0.818 Jy km/s $(\\frac{\

Shirley, Yancy L

2015-01-01T23:59:59.000Z

274

Density Functional Theory Models for Radiation Damage  

E-Print Network [OSTI]

Density Functional Theory Models for Radiation Damage S.L. Dudarev EURATOM/CCFE Fusion Association, DFT Abstract Density functional theory models developed over the past decade provide unique phenomena. Density functional theory models have effectively created a new paradigm for the scientific

275

Time Dependent Density Functional Theory An introduction  

E-Print Network [OSTI]

Time Dependent Density Functional Theory An introduction Francesco Sottile LSI, Ecole Polytechnique) Time Dependent Density Functional Theory Palaiseau, 26 May 2014 1 / 62 #12;Outline 1 Introduction: why and Resources Francesco Sottile (ETSF) Time Dependent Density Functional Theory Palaiseau, 26 May 2014 2 / 62

Botti, Silvana

276

Density functional theory George F. Bertsch  

E-Print Network [OSTI]

Density functional theory George F. Bertsch #3; Institute for Nuclear Theory and Department of Physics University of Tsukuba Tsukuba 305-8577 Japan Abstract Density functional theory is a remarkably Time-dependent density functional theory: the equations 34 A Optical properties

Bertsch George F.

277

DENSITY FUNCTIONAL THEORY, THE MODERN TREATMENT OF  

E-Print Network [OSTI]

DENSITY FUNCTIONAL THEORY, THE MODERN TREATMENT OF ELECTRON CORRELATIONS E.K.U. Gross and Stefan The basic idea of density functional theory is to describe a many-electron system exclusively and completely-consistent scheme, known as the Kohn-Sham scheme [2], is the heart of modern density functional theory

Gross, E.K.U.

278

Combining Conjugate Direction Methods with Stochastic Approximation of Gradients  

E-Print Network [OSTI]

Combining Conjugate Direction Methods with Stochastic Approximation of Gradients #3; Nicol N-8092 Zurich, Switzerland http://www.icos.ethz.ch/ Abstract The method of conjugate directions provides from conjugate gra- dient in the stochastic (online) setting, us- ing fast Hessian-gradient products

Schraudolph, Nicol N.

279

Combining Conjugate Direction Methods with Stochastic Approximation of Gradients  

E-Print Network [OSTI]

Combining Conjugate Direction Methods with Stochastic Approximation of Gradients Nicol N-8092 Zurich, Switzerland http://www.icos.ethz.ch/ Abstract The method of conjugate directions provides conjugate gra- dient in the stochastic (online) setting, us- ing fast Hessian-gradient products to set up

Schraudolph, Nicol N.

280

APPROXIMATE INVERSE PRECONDITIONING FOR THE CONJUGATE GRADIENT METHOD  

E-Print Network [OSTI]

APPROXIMATE INVERSE PRECONDITIONING FOR THE CONJUGATE GRADIENT METHOD ON A VECTOR COMPUTER Michele definite matrix, by the preconditioned conjugate gradient method (PCG) (see, e.g., [4]). It is well of the conjugate gradient method reduces to computing a matrix vector product with G, an operation which offers

Tma, Miroslav

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While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

On the mathematical treatment of the Born-Oppenheimer approximation  

SciTech Connect (OSTI)

Motivated by the paper by Sutcliffe and Woolley [On the quantum theory of molecules, J. Chem. Phys. 137, 22A544 (2012)], we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigorous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common use of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by Sutcliffe and Woolley. The paper neither contains mathematical statements nor proofs. Instead, we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.

Jecko, Thierry, E-mail: thierry.jecko@u-cergy.fr [AGM, UMR 8088 du CNRS, Universit de Cergy-Pontoise, Dpartement de mathmatiques, site de Saint Martin, 2 avenue Adolphe Chauvin, F-95000 Pontoise (France)] [AGM, UMR 8088 du CNRS, Universit de Cergy-Pontoise, Dpartement de mathmatiques, site de Saint Martin, 2 avenue Adolphe Chauvin, F-95000 Pontoise (France)

2014-05-15T23:59:59.000Z

282

Decoupling electrons and nuclei without the Born-Oppenheimer approximation  

E-Print Network [OSTI]

Decoupling electrons and nuclei without the Born-Oppenheimer approximation Patrick Cassam. The EN-GMFCI is a new paradigm for quantum chemistry that bypasses the tradi- tional Born-Oppenheimer (BO;1 Introduction The Born-Oppenheimer (BO) potential energy surface (PES) is one of the main paradigm of quantum

Paris-Sud XI, Université de

283

Preprint UC Davis Math 199930 A continuum approximation for the  

E-Print Network [OSTI]

Preprint UC Davis Math 1999­30 A continuum approximation for the excitations of the (1; 1 and Shannon Starr Department of Mathematics University of California, Davis Davis, CA 95616­8633, USA bolina, with an appropriate scaling, the energy of low­ lying excitations of the (1; 1; : : : ; 1) interface in the d

284

HEREDITARY APPROXIMATION PROPERTY W. B. JOHNSON AND A. SZANKOWSKI  

E-Print Network [OSTI]

HEREDITARY APPROXIMATION PROPERTY W. B. JOHNSON AND A. SZANKOWSKI Abstract. If X is a Banach space, trace formula. Johnson was supported in part by NSF DMS-0500292, DMS-1001321, and the U.S.-Israel Binational Science Foundation. 1 #12;2 W. B. JOHNSON AND A. SZANKOWSKI subsymmetric basis unless

Johnson, William B.

285

Approximate hedging problem with transaction costs in stochastic volatility markets  

E-Print Network [OSTI]

Approximate hedging problem with transaction costs in stochastic volatility markets Thai Huu Nguyen stochastic volatility markets with transaction costs using a new form for enlarged volatility in Leland between the present setting and high frequency markets with transaction costs. Possibilities to improve

Paris-Sud XI, Université de

286

Approximate Minimum-Energy Multicasting in Wireless Ad Hoc Networks  

E-Print Network [OSTI]

and a set of destination nodes, the problem is to build a minimum-energy multicast tree for the requestApproximate Minimum-Energy Multicasting in Wireless Ad Hoc Networks Weifa Liang, Senior Member, IEEE Abstract--A wireless ad hoc network consists of mobile nodes that are equipped with energy

Liang, Weifa

287

Approximate Solutions and Performance Bounds for the Sensor Placement Problem  

E-Print Network [OSTI]

to place environmental sensors for an area where there are large amounts of distributed solar PV and whereApproximate Solutions and Performance Bounds for the Sensor Placement Problem Muhammad Uddin@cc.tuat.ac.jp Abstract--This paper considers the placement of m sensors at n > m possible locations. Given noisy

Kavcic, Aleksandar

288

Approximation schemes for covering and scheduling on related machines  

E-Print Network [OSTI]

Approximation schemes for covering and scheduling on related machines Yossi Azar1 ,Leah Epstein2 1 Abstract. We consider the problem of assigning a set of jobs to m par- allel related machines so as to maximize the minimum load over the machines. This situation corresponds to a case that a system which con

Azar, Yossi

289

Approximation schemes for covering and scheduling on related machines  

E-Print Network [OSTI]

Approximation schemes for covering and scheduling on related machines Yossi Azar 1 ,Leah Epstein 2­Aviv University. y Abstract. We consider the problem of assigning a set of jobs to m par­ allel related machines so as to maximize the minimum load over the machines. This situation corresponds to a case

Epstein, Leah

290

Di usion Approximation of Radiative Transfer Equations in a Channel  

E-Print Network [OSTI]

direction. 1 #12; 1 Introduction Radiative transport equations were #12;rst used to describe the propagationDi#11;usion Approximation of Radiative Transfer Equations in a Channel Guillaume Bal Department by a di#11;usion equation. However, the thickness of the crust is of the order of the transport mean free

Bal, Guillaume

291

Numerical study on the validity of the diffusion approximation  

E-Print Network [OSTI]

of photons can be accurately modeled by the radiative transport equation (RTE).9,10 Because and the radiative transport as implemented by Monte Carlo simulation in the cases of point and ball sources. Our of the difficulties in handling the RTE directly, the diffusion approximation to the transport equation has been

Virginia Tech

292

L^p Bernstein Inequalities and Radial Basis Function Approximation  

E-Print Network [OSTI]

inequalities are a recent development in the theory of RBF approximation, and on Rd, only L2 results are known for RBFs with algebraically decaying Fourier transforms (e.g. the Sobolev splines and thin-plate splines). We will therefore extend what is known...

Ward, John P.

2012-10-19T23:59:59.000Z

293

Managing Approximate Models in Evolutionary Aerodynamic Design Optimization  

E-Print Network [OSTI]

Managing Approximate Models in Evolutionary Aerodynamic Design Optimization Yaochu Jin yaochu jin­ mization problems that are discontinuous, multi­modal and multi­objective [1, 2]. Aerodynamic structural to high complexity of the aerodynamic analysis and large number of evaluations needed in the evolutionary

Coello, Carlos A. Coello

294

Aqua: A Fast Decision Support System Using Approximate Query Answers  

E-Print Network [OSTI]

commercial relational DBMS. Aqua precomputes synopses (special sta- tistical summaries) of the original data and stores them in the DBMS. It provides approximate an- swers (with quality guarantees) by rewriting on top of any SQL- compliant DBMS managing a data warehouse. Aqua pre- computes statistical summaries

Gibbons, Phillip B.

295

Exact and Approximate Sampling by Systematic Stochastic Search  

E-Print Network [OSTI]

Exact and Approximate Sampling by Systematic Stochastic Search Vikash Mansinghka MIT BCS & CSAIL exact samples over high-dimensional spaces from exact sam- ples over lower-dimensional subspaces. Our do this by generalizing ideas from classic AI search to the stochastic setting. Just as systematic

Tenenbaum, Josh

296

Self-similar and charged spheres in the diffusion approximation  

E-Print Network [OSTI]

We study spherical, charged and self--similar distributions of matter in the diffusion approximation. We propose a simple, dynamic but physically meaningful solution. For such a solution we obtain a model in which the distribution becomes static and changes to dust. The collapse is halted with damped mass oscillations about the absolute value of the total charge.

Barreto, W

1999-01-01T23:59:59.000Z

297

Fractal Inverse Problem: Approximation Formulation and Differential Methods  

E-Print Network [OSTI]

Fractal Inverse Problem: Approximation Formulation and Differential Methods ´Eric Gu´erin1 Introduction 1.1 Fractal Inverse Problem The fractal inverse problem is an important research area with a great number of potential application fields. It consists in finding a fractal model or code that generates

Guérin, Eric

298

Approximating the Minimum Spanning Tree Weight in Sublinear Time  

E-Print Network [OSTI]

Approximating the Minimum Spanning Tree Weight in Sublinear Time #3; Bernard Chazelle y Ronitt a parameter 0 minimum span- ning tree in the graph and then grows \\local spanning trees" whose sizes are speci#12;ed by a stochastic process. From

Goldwasser, Shafi

299

Calculating reactor transfer functions by Pade approximation via Lanczos algorithm  

E-Print Network [OSTI]

Calculating reactor transfer functions by Pade? approximation via Lanczos algorithm Zhifeng Kuang a function of a reactor, i.e. the neutron noise induced by a localised perturbation is calculated in one, *,1 , Imre Pa? zsit a , Axel Ruhe b a Department of Reactor Physics, Chalmers University of Technology

Pázsit, Imre

300

On Approximating the Translational Velocity of Vortex Rings  

E-Print Network [OSTI]

from this configuration and the system scaling. Here, the accuracy of this approximation is presented orifice in a flat plate contain a converging radial component of velocity. For both configurations. By this definition, the piston velocity is the average jet velocity passing through the orifice independent

Mohseni, Kamran

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

Gerla Giangiacomo Fuzzy logic. Mathematical tools for approximate reasoning. (English)  

E-Print Network [OSTI]

the author's approach to fuzzy control. Based upon a certain version of fuzzified logical programming, viz. Herbrand models for fuzzy logics, the author interprets lists of fuzzy control rules by fuzzy logicGerla Giangiacomo Fuzzy logic. Mathematical tools for approximate reasoning. (English) [B] Trends

Gerla, Giangiacomo

302

LIMIT THEOREMS AND APPROXIMATIONS WITH APPLICATIONS TO INSURANCE RISK AND  

E-Print Network [OSTI]

LIMIT THEOREMS AND APPROXIMATIONS WITH APPLICATIONS TO INSURANCE RISK AND QUEUEING THEORY of philosophy Jose H. Blanchet August 2004 #12;c° Copyright by Jose H. Blanchet 2004 All Rights Reserved ii #12 and quality as a dissertation for the degree of Doctor of Philosophy. Peter W. Glynn (Principal Adviser) I

Blanchet, Jose H.

303

Improved Approximations for Max Set Splitting and Max NAE SAT  

E-Print Network [OSTI]

Improved Approximations for Max Set Splitting and Max NAE SAT #3; Jiawei Zhang and Yinyu Ye y Nanjing, 210093, P.R.China August 16, 2000, Revised January 22, 2001. #3; This research was supported Fudan University, Shanghai, R.R.China. z This work was done while the author was visiting Computational

Ye, Yinyu

304

Optimal sampling efficiency in Monte Carlo sampling with an approximate potential  

SciTech Connect (OSTI)

Building on the work of Iftimie et al., Boltzmann sampling of an approximate potential (the 'reference' system) is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is evaluated at a higher level of approximation (the 'full' system) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. For reference system chains of sufficient length, consecutive full energies are statistically decorrelated and thus far fewer are required to build ensemble averages with a given variance. Without modifying the original algorithm, however, the maximum reference chain length is too short to decorrelate full configurations without dramatically lowering the acceptance probability of the composite move. This difficulty stems from the fact that the reference and full potentials sample different statistical distributions. By manipulating the thermodynamic variables characterizing the reference system (pressure and temperature, in this case), we maximize the average acceptance probability of composite moves, lengthening significantly the random walk between consecutive full energy evaluations. In this manner, the number of full energy evaluations needed to precisely characterize equilibrium properties is dramatically reduced. The method is applied to a model fluid, but implications for sampling high-dimensional systems with ab initio or density functional theory (DFT) potentials are discussed.

Coe, Joshua D [Los Alamos National Laboratory; Shaw, M Sam [Los Alamos National Laboratory; Sewell, Thomas D [U MISSOURI

2009-01-01T23:59:59.000Z

305

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules  

SciTech Connect (OSTI)

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of biological chromophores. Reference results for the geometries, relative energies, and branching planes of conical intersections are obtained using ab initio multireference configuration interaction with single and double excitations (MRCISD). They are compared with the results from more approximate methods, namely, the state-interaction state-averaged restricted ensemble-referenced Kohn-Sham method, spin-flip time-dependent density functional theory, and a semiempirical MRCISD approach using an orthogonalization-corrected model. It is demonstrated that these approximate methods reproduce the ab initio reference data very well, with root-mean-square deviations in the optimized geometries of the order of 0.1 or less and with reasonable agreement in the computed relative energies. A detailed analysis of the branching plane vectors shows that all currently applied methods yield similar nuclear displacements for escaping the strong non-adiabatic coupling region near the conical intersections. Our comparisons support the use of the tested quantum-chemical methods for modeling the photochemistry of large organic and biological systems.

Nikiforov, Alexander; Gamez, Jose A.; Thiel, Walter [Max-Planck-Institut fr Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mlheim an der Ruhr (Germany); Huix-Rotllant, Miquel [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, D-60438 Frankfurt am Main (Germany); Filatov, Michael, E-mail: mike.filatov@gmail.com [Mulliken Center for Theoretical Chemistry, Institut fr Physikalische und Theoretische Chemie, Universitt Bonn, Beringstr. 4, D-53115 Bonn (Germany)

2014-09-28T23:59:59.000Z

306

Aerodynamic Focusing Of High-Density Aerosols  

SciTech Connect (OSTI)

High-density micron-sized particle aerosols might form the basis for a number of applications in which a material target with a particular shape might be quickly ionized to form a cylindrical or sheet shaped plasma. A simple experimental device was built in order to study the properties of high-density aerosol focusing for 1#22; m silica spheres. Preliminary results recover previous findings on aerodynamic focusing at low densities. At higher densities, it is demonstrated that the focusing properties change in a way which is consistent with a density dependent Stokes number.

Ruiz, D. E.; Fisch, Nathaniel

2014-02-24T23:59:59.000Z

307

Nanoscale density fluctuations in swift heavy ion irradiated amorphous SiO{sub 2}  

SciTech Connect (OSTI)

We report on the observation of nanoscale density fluctuations in 2 {mu}m thick amorphous SiO{sub 2} layers irradiated with 185 MeV Au ions. At high fluences, in excess of approximately 5 x 10{sup 12} ions/cm{sup 2}, where the surface is completely covered by ion tracks, synchrotron small angle x-ray scattering measurements reveal the existence of a steady state of density fluctuations. In agreement with molecular dynamics simulations, this steady state is consistent with an ion track ''annihilation'' process, where high-density regions generated in the periphery of new tracks fill in low-density regions located at the center of existing tracks.

Kluth, P.; Giulian, R.; Ridgway, M. C. [Department of Electronic Materials Engineering, Australian National University, Canberra ACT 0200 (Australia); Pakarinen, O. H.; Djurabekova, F.; Nordlund, K. [Department of Physics and Helsinki Institute of Physics, University of Helsinki, Helsinki (Finland); Byrne, A. P. [Department of Nuclear Physics, Australian National University, Canberra ACT 0200 (Australia)

2011-12-15T23:59:59.000Z

308

KH Computational Physics-2009 Density Functional Theory (DFT) Density Functional Theory  

E-Print Network [OSTI]

KH Computational Physics- 2009 Density Functional Theory (DFT) Density Functional Theory of interacting particles. Kristjan Haule, 2009 ­2­ #12;KH Computational Physics- 2009 Density Functional Theory functional of n. Kristjan Haule, 2009 ­3­ #12;KH Computational Physics- 2009 Density Functional Theory (DFT

Haule, Kristjan

309

Population Density Population density (persons per square kilometer) layers, for 1990  

E-Print Network [OSTI]

Population Density Africa Population density (persons per square kilometer) layers, for 1990 the 12 population density classes. Source information: http://sedac.ciesin.columbia.edu/gpw/. ´ Robinson://sedac.ciesin.columbia.edu/place/ Publish Date: 03/13/07 0 1,000 km Population Density 2000 0 Persons \\ Sq.Km 0-2 Persons \\ Sq.Km 2

Columbia University

310

Dot Density Maps Dot density maps, or dot maps, portray the geographic distribution of discrete phenomena  

E-Print Network [OSTI]

Dot Density Maps Dot density maps, or dot maps, portray the geographic distribution of discrete for representing geographic patterns. Dot density maps are particularly useful for understanding global distribution of the mapped phenomenon and comparing relative densities of different regions on the map. Dot

Klippel, Alexander

311

Measuring the Density Fluctuation From the Cluster Gas Mass Function  

E-Print Network [OSTI]

We investigate the gas mass function of clusters of galaxies to measure the density fluctuation spectrum on cluster scales. The baryon abundance confined in rich clusters is computed from the gas mass function and compared with the mean baryon density in the universe which is predicted by the Big Bang Nucleosynthesis. This baryon fraction and the slope of the gas mass function put constraints on $\\sigma_8$, the rms linear fluctuation on scales of $8h^{-1}\\Mpc$, and the slope of the fluctuation spectrum, where $h$ is the Hubble constant in units of 100 $\\kms \\oMpc$. We find $\\sigma_8 = 0.80 \\pm 0.15$ and $n \\sim -1.5$ for $0.5 \\le h \\le 0.8$, where we assume that the density spectrum is approximated by a power law on cluster scales: $\\sigma(r) \\propto r^{-{3+n\\over{2}}}$. Our value of $\\sigma_8$ is independent of the density parameter, $\\Omega_0$, and thus we can estimate $\\Omega_0$ by combining $\\sigma_8$ obtained in this study with those from $\\Omega_0$-dependent analyses to date. We find that $\\sigma_8(\\Omega_0)$ derived from the cluster abundance such as the temperature function gives $\\Omega_0 \\sim 0.5$ while $\\sigma_8(\\Omega_0)$ measured from the peculiar velocity field of galaxies gives $\\Omega_0 \\sim 0.2-1$, depending on the technique used to analyze peculiar velocity data. Constraints are also derived for open, spatially flat, and tilted Cold Dark Matter models and for Cold + Hot Dark Matter models.

Kazuhiro Shimasaku

1997-01-27T23:59:59.000Z

312

Quasielastic electron-deuteron scattering in the weak binding approximation  

SciTech Connect (OSTI)

We perform a global analysis of all available electron-deuteron quasielastic scattering data using Q^2-dependent smearing functions that describe inclusive inelastic e-d scattering within the weak binding approximation. We study the dependence of the cross sections on the deuteron wave function and the off-shell extrapolation of the elastic electron-nucleon cross section, which show particular sensitivity at x >> 1. The excellent overall agreement with data over a large range of Q^2 and x suggest a limited need for effects beyond the impulse approximation, with the exception of the very high-x or very low-Q^2 regions, where short-distance effects in the deuteron become more relevant.

Ethier, Jacob J. [William and Mary College, JLAB; Doshi, Nidhi P. [Carnegie Mellon University; Malace, Simona P. [JLAB; Melnitchouk, Wally [JLAB

2014-06-01T23:59:59.000Z

313

Exploring approximations to the GW self-energy ionic gradients  

E-Print Network [OSTI]

The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high and thus represent strong limitations to its widespread application. In the present study, we explore two less demanding alternatives for the calculation of electron-phonon coupling matrix elements on the many-body perturbation theory level. Namely, we test the accuracy of the static Coulomb-hole plus screened-exchange (COHSEX) approximation and further of the constant screening approach, where variations of the screened Coulomb potential W upon small changes of the atomic positions along the vibrational eigenmodes are neglected. We find this latter approximation to be the most reliable, whereas the static COHSEX ansatz leads to substantial errors. Our conclusions are validated in a few paradigmatic cases: diamond, graphene and the C60 fullerene. These findings open the way f...

Faber, C; Attaccalite, C; Cannuccia, E; Duchemin, I; Deutsch, T; Blase, X

2015-01-01T23:59:59.000Z

314

Product-state Approximations to Quantum Ground States  

E-Print Network [OSTI]

The local Hamiltonian problem consists of estimating the ground-state energy (given by the minimum eigenvalue) of a local quantum Hamiltonian. First, we show the existence of a good product-state approximation for the ground-state energy of 2-local Hamiltonians with one or more of the following properties: (1) high degree, (2) small expansion, or (3) a ground state with sublinear entanglement with respect to some partition into small pieces. The approximation based on degree is a surprising difference between quantum Hamiltonians and classical CSPs (constraint satisfaction problems), since in the classical setting, higher degree is usually associated with harder CSPs. The approximation based on low entanglement, in turn, was previously known only in the regime where the entanglement was close to zero. Since the existence of a low-energy product state can be checked in NP, the result implies that any Hamiltonian used for a quantum PCP theorem should have: (1) constant degree, (2) constant expansion, (3) a "volume law" for entanglement with respect to any partition into small parts. Second, we show that in several cases, good product-state approximations not only exist, but can be found in polynomial time: (1) 2-local Hamiltonians on any planar graph, solving an open problem of Bansal, Bravyi, and Terhal, (2) dense k-local Hamiltonians for any constant k, solving an open problem of Gharibian and Kempe, and (3) 2-local Hamiltonians on graphs with low threshold rank, via a quantum generalization of a recent result of Barak, Raghavendra and Steurer. Our work introduces two new tools which may be of independent interest. First, we prove a new quantum version of the de Finetti theorem which does not require the usual assumption of symmetry. Second, we describe a way to analyze the application of the Lasserre/Parrilo SDP hierarchy to local quantum Hamiltonians.

Fernando G. S. L. Brando; Aram W. Harrow

2014-12-15T23:59:59.000Z

315

Nonlocal independent pixel approximation: Direct and inverse problems  

SciTech Connect (OSTI)

The independent pixel approximation (IPA), which treats radiative properties of each pixel independently by using standard plane-parallel calculations preserves scale-invariance found in the analyses of the horizontal variability of liquid water in marine stratocumulus clouds. Several studies, however, report a violation of scale-invariance in LANDSAT cloud radiance fields that are much smoother than cloud structure on small scales. This shows a limitation of IPA on small scales: it is unable to simulate the smooth small-scale behavior that is due to the horizontal photon transport. This paper introduces a nonlocal independent pixel approximation (NIPA) that extends the IPA by incorporating empirically the smoothing effects of horizontal interpixel fluxes through a convolution product of the IPA and an approximate Green function for radiative transfer. The authors also address the inverse problem of cloud optical depth retrieval from satellite data, showing how NIPA can be used to overcome the limitations of current IPA-based methods at small scales.

Marshak, A. [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch] [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch; [Univ. of Maryland Baltimore County, Baltimore, MD (United States). Joint Center for Earth Systems Technology; Davis, A. [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch] [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch; [Science Systems and Applications, Inc., Lanham, MD (United States); Cahalan, R.F.; Wiscombe, W. [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch] [NASA Goddard Space Flight Center, Greenbelt, MD (United States). Climate and Radiation Branch

1998-01-01T23:59:59.000Z

316

Corrections to Eikonal Approximation for Nuclear Scattering at Medium Energies  

E-Print Network [OSTI]

The upcoming Facility for Rare Isotope Beams (FRIB) at the National Superconducting Cyclotron Laboratory (NSCL) at Michigan State University has reemphasized the importance of accurate modeling of low energy nucleus-nucleus scattering. Such calculations have been simplified by using the eikonal approximation. As a high energy approximation, however, its accuracy suffers for the medium energy beams that are of current experimental interest. A prescription developed by Wallace \\cite{Wallace:1971zz,Wallace:1973iu} that obtains the scattering propagator as an expansion around the eikonal propagator (Glauber approach) has the potential to extend the range of validity of the approximation to lower energies. Here we examine the properties of this expansion, and calculate the first-, second-, and third-order corrections for the scattering of a spinless particle off of a ${}^{40}$Ca nucleus, and for nuclear breakup reactions involving ${}^{11}$Be. We find that, including these corrections extends the lower bound of the range of validity of the down to energies of 40 MeV. At that energy the corrections provide as much as a 15\\% correction to certain processes.

Micah Buuck; Gerald A. Miller

2014-06-12T23:59:59.000Z

317

The periodic standing-wave approximation: post-Minkowski computation  

E-Print Network [OSTI]

The periodic standing wave method studies circular orbits of compact objects coupled to helically symmetric standing wave gravitational fields. From this solution an approximation is extracted for the strong field, slowly inspiralling motion of black holes and binary stars. Previous work on this model has dealt with nonlinear scalar models, and with linearized general relativity. Here we present the results of the method for the post-Minkowski (PM) approximation to general relativity, the first step beyond linearized gravity. We compute the PM approximation in two ways: first, via the standard approach of computing linearized gravitational fields and constructing from them quadratic driving sources for second-order fields, and second, by solving the second-order equations as an ``exact'' nonlinear system. The results of these computations have two distinct applications: (i) The computational infrastructure for the ``exact'' PM solution will be directly applicable to full general relativity. (ii) The results will allow us to begin supplying initial data to collaborators running general relativistic evolution codes.

Christopher Beetle; Benjamin Bromley; Napolen Hernndez; Richard H. Price

2007-08-08T23:59:59.000Z

318

A density theorem for asymptotically hyperbolic initial data satisfying the dominant energy condition  

E-Print Network [OSTI]

When working with asymptotically hyperbolic initial data sets for general relativity it is convenient to assume certain simplifying properties. We prove that the subset of initial data with such properties is dense in the set of physically reasonable asymptotically hyperbolic initial data sets. More specifically, we show that an asymptotically hyperbolic initial data set with non-negative local energy density can be approximated by an initial data set with strictly positive local energy density and a simple structure at infinity, while changing the mass arbitrarily little. The argument follows an argument used by Eichmair, Huang, Lee, and Schoen in the asymptotically Euclidean case.

Dahl, Mattias

2015-01-01T23:59:59.000Z

319

Excitation energies of molecules within time-independent density functional theory  

SciTech Connect (OSTI)

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Hemanadhan, M., E-mail: hemanadh@iitk.ac.in; Harbola, Manoj K., E-mail: hemanadh@iitk.ac.in [Department of Physics, Indian Institute of Technology Kanpur, Kanpur-208016 (India)

2014-04-24T23:59:59.000Z

320

Quartz resonator fluid density and viscosity monitor  

DOE Patents [OSTI]

A pair of thickness-shear mode resonators, one smooth and one with a textured surface, allows fluid density and viscosity to be independently resolved. A textured surface, either randomly rough or regularly patterned, leads to trapping of liquid at the device surface. The synchronous motion of this trapped liquid with the oscillating device surface allows the device to weigh the liquid; this leads to an additional response that depends on liquid density. This additional response enables a pair of devices, one smooth and one textured, to independently resolve liquid density and viscosity; the difference in responses determines the density while the smooth device determines the density-viscosity product, and thus, the pair determines both density and viscosity.

Martin, Stephen J. (Albuquerque, NM); Wiczer, James J. (Albuquerque, NM); Cernosek, Richard W. (Albuquerque, NM); Frye, Gregory C. (Cedar Crest, NM); Gebert, Charles T. (Albuquerque, NM); Casaus, Leonard (Bernalillo, NM); Mitchell, Mary A. (Tijeras, NM)

1998-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Density gradient free electron collisionally excited X-ray laser  

DOE Patents [OSTI]

An operational X-ray laser (30) is provided that amplifies 3p-3s transition X-ray radiation along an approximately linear path. The X-ray laser (30) is driven by a high power optical laser. The driving line focused optical laser beam (32) illuminates a free-standing thin foil (34) that may be associated with a substrate (36) for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the X-ray laser gain medium. The X-ray laser (30) may be driven by more than one optical laser beam (32, 44). The X-ray laser (30) has been successfully demonstrated to function in a series of experimental tests.

Campbell, Edward M. (Pleasanton, CA); Rosen, Mordecai D. (Berkeley, CA)

1989-01-01T23:59:59.000Z

322

Density gradient free electron collisionally excited x-ray laser  

DOE Patents [OSTI]

An operational x-ray laser is provided that amplifies 3p-3s transition x-ray radiation along an approximately linear path. The x-ray laser is driven by a high power optical laser. The driving line focused optical laser beam illuminates a free-standing thin foil that may be associated with a substrate for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the x-ray laser gain medium. The x-ray laser may be driven by more than one optical laser beam. The x-ray laser has been successfully demonstrated to function in a series of experimental tests.

Campbell, E.M.; Rosen, M.D.

1984-11-29T23:59:59.000Z

323

Considering Air Density in Wind Power Production  

E-Print Network [OSTI]

In the wind power production calculations the air density is usually considered as constant in time. Using the CIPM-2007 equation for the density of moist air as a function of air temperature, air pressure and relative humidity, we show that it is worth taking the variation of the air density into account, because higher accuracy can be obtained in the calculation of the power production for little effort.

Farkas, Zn

2011-01-01T23:59:59.000Z

324

Considering Air Density in Wind Power Production  

E-Print Network [OSTI]

In the wind power production calculations the air density is usually considered as constant in time. Using the CIPM-2007 equation for the density of moist air as a function of air temperature, air pressure and relative humidity, we show that it is worth taking the variation of the air density into account, because higher accuracy can be obtained in the calculation of the power production for little effort.

Zn Farkas

2011-03-11T23:59:59.000Z

325

Method of synthesizing a low density material  

DOE Patents [OSTI]

A novel method of synthesizing a polymeric material of low density of the order of 50mg/cc or less. Such a low density material has applications in many areas including laser target fabrication. The method comprises preparing a polymer blend of two incompatible polymers as a major and a minor phase by mixing them and extruding the mixture, and then selectively extracting the major component, to yield a fine, low density structure.

Lorensen, L.E.; Monaco, S.B.

1987-02-27T23:59:59.000Z

326

Betatron radiation from density tailored plasmas  

E-Print Network [OSTI]

Betatron radiation from density tailored plasmas K. Tathe resulting betatron radiation spectrum can therefore bepro?le, the betatron radiation emitted by theses electrons

Ta Phuoc, Kim

2010-01-01T23:59:59.000Z

327

Some challenges for Nuclear Density Functional Theory  

E-Print Network [OSTI]

We discuss some of the challenges that the DFT community faces in its quest for the truly universal energy density functional applicable over the entire nuclear chart.

T. Duguet; K. Bennaceur; T. Lesinski; J. Meyer

2006-06-20T23:59:59.000Z

328

3-D capacitance density imaging system  

DOE Patents [OSTI]

A three-dimensional capacitance density imaging of a gasified bed or the like in a containment vessel is achieved using a plurality of electrodes provided circumferentially about the bed in levels and along the bed in channels. The electrodes are individually and selectively excited electrically at each level to produce a plurality of current flux field patterns generated in the bed at each level. The current flux field patterns are suitably sensed and a density pattern of the bed at each level determined. By combining the determined density patterns at each level, a three-dimensional density image of the bed is achieved. 7 figs.

Fasching, G.E.

1988-03-18T23:59:59.000Z

329

Double-hybrid density-functional theory applied to molecular crystals  

E-Print Network [OSTI]

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\\o}ller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional gives lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.

Sharkas, Kamal; Maschio, Lorenzo; Civalleri, Bartolomeo

2014-01-01T23:59:59.000Z

330

Ground state properties and high pressure behavior of plutonium dioxide: Systematic density functional calculations  

E-Print Network [OSTI]

Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically study the structural, electronic, mechanical, thermodynamic properties, and pressure induced structural transition of PuO$_{2}$. To properly describe the strong correlation in the Pu $5f$ electrons, the local density approximation$+U$ and the generalized gradient approximation$+U$ theoretical formalisms have been employed. We optimize the $U$ parameter in calculating the total energy, lattice parameters, and bulk modulus at the nonmagnetic, ferromagnetic, and antiferromagnetic configurations for both ground state fluorite structure and high pressure cotunnite structure. The best agreement with experiments is obtained by tuning the effective Hubbard parameter $U$ at around 4 eV within the LDA$+U$ approach. After carefully testing the validity of the ground state, we further in...

Zhang, Ping; Zhao, Xian-Geng

2010-01-01T23:59:59.000Z

331

Time-dependent density functional theory quantum transport simulation in non-orthogonal basis  

SciTech Connect (OSTI)

Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.

Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung; Chen, Guan Hua, E-mail: ghc@everest.hku.hk [Department of Chemistry, The University of Hong Kong, Pokfulam Road (Hong Kong); Zheng, Xiao [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)] [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2013-12-14T23:59:59.000Z

332

Ionic density distributions near the charged colloids: Spherical electric double layers  

SciTech Connect (OSTI)

We have studied the structure of the spherical electric double layers on charged colloids by a density functional perturbation theory, which is based both on the modified fundamental-measure theory for the hard spheres and on the one-particle direct correlation functional (DCF) for the electronic residual contribution. The contribution of one-particle DCF has been approximated as the functional integration of the second-order correlation function of the ionic fluids in a bulk phase. The calculated result is in very good agreement with the computer simulations for the ionic density distributions and the zeta potentials over a wide range of macroion sizes and electrolyte concentrations, and compares with the results of Yu et al. [J. Chem. Phys. 120, 7223 (2004)] and modified Poisson-Boltzmann approximation [L. B. Bhuiyan and C. W. Outhwaite, Condens. Matter Phys. 8, 287 (2005)]. The present theory is able to provide interesting insights about the charge inversion phenomena occurring at the interface.

Kim, Eun-Young; Kim, Soon-Chul, E-mail: sckim@andong.ac.kr [Department of Physics, Andong National University, Andong 760-749 (Korea, Republic of)] [Department of Physics, Andong National University, Andong 760-749 (Korea, Republic of)

2013-11-21T23:59:59.000Z

333

Global hybrids from the semiclassical atom theory satisfying the local density linear response  

E-Print Network [OSTI]

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\\% o...

Fabiano, E; Cortona, P; Della Sala, F

2015-01-01T23:59:59.000Z

334

E-Print Network 3.0 - approximate solution method Sample Search...  

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

numerical solution of partial differential... , Meshfree Approximation Methods with Matlab, Lecture Notes, IIT, 2005. Other required material... data approximation with radial...

335

E-Print Network 3.0 - approximate ensemble treatments Sample...  

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

assim- ilation system is that the ensemble approximates a ran- dom sample from the analysis pdf (HSM00... and the degree to which the ensemble approximates ... Source:...

336

aerial density profiles: Topics by E-print Network  

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

present an analytic approach to predict gas density and temperature profiles in dark matter haloes. We assume that the gas density profile traces the dark matter density profile...

337

Condition on the KohnSham kinetic energy and modern parametrization of the ThomasFermi density  

E-Print Network [OSTI]

; published online 20 January 2009 We study the asymptotic expansion of the neutral-atom energy as the atomic-correlation energy, EXC n , must be approximated. But a direct, orbital-free DFT could be constructed if onlyCondition on the Kohn­Sham kinetic energy and modern parametrization of the Thomas­Fermi density

Burke, Kieron

338

Chirality dependence of the density-of-states singularities in carbon nanotubes S. Reich and C. Thomsen  

E-Print Network [OSTI]

approach and yields the energy splitting for an arbitary chiral angle in metallic nanotubes. SemiconductingChirality dependence of the density-of-states singularities in carbon nanotubes S. Reich and C-of-states singularities in single-walled car- bon nanotubes. Our approximation goes beyond the lowest-order, isotropic

Nabben, Reinhard

339

Compton scattering from positronium and validity of the impulse approximation  

SciTech Connect (OSTI)

The cross sections for Compton scattering from positronium are calculated in the range from 1 to 100 keV incident photon energy. The calculations are based on the A{sup 2} term of the photon-electron or photon-positron interaction. Unlike in hydrogen, the scattering occurs from two centers and the interference effect plays an important role for energies below 8 keV. Because of the interference, the criterion for validity of the impulse approximation for positronium is more restrictive compared to that for hydrogen.

Kaliman, Z.; Pisk, K.; Pratt, R. H. [Department of Physics, University of Rijeka, Rijeka (Croatia); Rudjer Boskovic Institute, P. O. Box 180, Zagreb (Croatia) and University of Dubrovnik, Dubrovnik (Croatia); Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States)

2011-05-15T23:59:59.000Z

340

High density laser-driven target  

DOE Patents [OSTI]

A high density target for implosion by laser energy composed of a central quantity of fuel surrounded by a high-Z pusher shell with a low-Z ablator-pusher shell spaced therefrom forming a region filled with low-density material.

Lindl, John D. (San Ramon, CA)

1981-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Density Estimation Trees in High Energy Physics  

E-Print Network [OSTI]

Density Estimation Trees can play an important role in exploratory data analysis for multidimensional, multi-modal data models of large samples. I briefly discuss the algorithm, a self-optimization technique based on kernel density estimation, and some applications in High Energy Physics.

Anderlini, Lucio

2015-01-01T23:59:59.000Z

342

Density of simulated americium/curium melter feed solution  

SciTech Connect (OSTI)

Vitrification will be used to stabilize an americium/curium (Am/Cm) solution presently stored in F-Canyon for eventual transport to Oak Ridge National Laboratory and use in heavy isotope production programs. Prior to vitrification, a series of in-tank oxalate precipitation and nitric/oxalic acid washes will be used to separate these elements and lanthanide fission products from the bulk of the uranium and metal impurities present in the solution. Following nitric acid dissolution and oxalate destruction, the solution will be denitrated and evaporated to a dissolved solids concentration of approximately 100 g/l (on an oxide basis). During the Am/Cm vitrification, an airlift will be used to supply the concentrated feed solution to a constant head tank which drains through a filter and an in-line orifice to the melter. Since the delivery system is sensitive to the physical properties of the feed, a simulated solution was prepared and used to measure the density as a function of temperature between 20 to 70{degrees} C. The measured density decreased linearly at a rate of 0.0007 g/cm3/{degree} C from an average value of 1.2326 g/cm{sup 3} at 20{degrees} C to an average value of 1.1973g/cm{sup 3} at 70{degrees} C.

Rudisill, T.S.

1997-09-22T23:59:59.000Z

343

Density of Spray-Formed Materials  

SciTech Connect (OSTI)

Spray Forming is an advanced materials processing technology that transforms molten metal into a near-net-shape solid by depositing atomized droplets onto a substrate. Depending on the application, the spray-formed material may be used in the as-deposited condition or it may undergo post-deposition processing. Regardless, the density of the as-deposited material is an important issue. Porosity is detrimental because it can significantly reduce strength, toughness, hardness and other properties. While it is not feasible to achieve fully-dense material in the as-deposited state, density greater than 99% of theoretical density is possible if the atomization and impact conditions are optimized. Thermal conditions at the deposit surface and droplet impact angle are key processing parameters that influence the density of the material. This paper examines the factors that contribute to porosity formation during spray forming and illustrates that very high as-deposited density is achieved by optimizing processing parameters.

Kevin M. McHugh; Volker Uhlenwinkel; Nils Ellendr

2008-06-01T23:59:59.000Z

344

Density functional theory for carbon dioxide crystal  

SciTech Connect (OSTI)

We present a density functional approach to describe the solid?liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.

Chang, Yiwen; Mi, Jianguo, E-mail: mijg@mail.buct.edu.cn; Zhong, Chongli [State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China)

2014-05-28T23:59:59.000Z

345

Neutral depletion and the helicon density limit  

SciTech Connect (OSTI)

It is straightforward to create fully ionized plasmas with modest rf power in a helicon. It is difficult, however, to create plasmas with density >10{sup 20} m{sup ?3}, because neutral depletion leads to a lack of fuel. In order to address this density limit, we present fast (1 MHz), time-resolved measurements of the neutral density at and downstream from the rf antenna in krypton helicon plasmas. At the start of the discharge, the neutral density underneath the antenna is reduced to 1% of its initial value in 15 ?s. The ionization rate inferred from these data implies that the electron temperature near the antenna is much higher than the electron temperature measured downstream. Neutral density measurements made downstream from the antenna show much slower depletion, requiring 14 ms to decrease by a factor of 1/e. Furthermore, the downstream depletion appears to be due to neutral pumping rather than ionization.

Magee, R. M.; Galante, M. E.; Carr, J. Jr.; Lusk, G.; McCarren, D. W.; Scime, E. E. [West Virginia University, Morgantown, West Virginia 26506 (United States)] [West Virginia University, Morgantown, West Virginia 26506 (United States)

2013-12-15T23:59:59.000Z

346

Approximation Theorems Related to the Coupon Collector's Problem  

E-Print Network [OSTI]

This Ph.D. thesis concerns the version of the classical coupon collector's problem, when a collector samples with replacement a set of $n\\ge 2$ distinct coupons so that at each time any one of the $n$ coupons is drawn with the same probability $1/n$. For a fixed integer $m\\in\\{0,1,\\ldots,n-1\\}$, the coupon collector's waiting time $W_{n,m}$ is the random number of draws the collector performs until he acquires $n-m$ distinct coupons for the first time. The basic goal of the thesis is to approximate the distribution of the coupon collector's appropriately centered and normalized waiting time with well-known measures with high accuracy, and in many cases prove asymptotic expansions for the related probability distribution functions and mass functions. The approximating measures are chosen from five different measure families. Three of them -- the Poisson distributions, the normal distributions and the Gumbel-like distributions -- are probability measure families whose members occur as limiting laws in the limit...

Psfai, Anna

2010-01-01T23:59:59.000Z

347

Wood density measurement protocol J Chave Page 1 Measuring wood density for tropical forest trees  

E-Print Network [OSTI]

Wood density measurement protocol ­ J Chave Page 1 Measuring wood density for tropical forest trees Diversité Biologique Université Paul Sabatier 31000 Toulouse, France 1. Introduction Wood is a biological, that transport the sap along the stem and they are filled by water. The density of tree wood is an interesting

Chave, Jérôme

348

Testing the kinetic energy functional: Kinetic energy density as a density functional  

E-Print Network [OSTI]

is to the exchange-correlation energy as a functional of the density. A large part of the total energy, the kinetic contexts. For finite systems these forms integrate to the same global ki- netic energy, but they differTesting the kinetic energy functional: Kinetic energy density as a density functional Eunji Sim

Burke, Kieron

349

Structure formation: a spherical model for the evolution of the density distribution  

E-Print Network [OSTI]

Within the framework of hierarchical clustering we show that a simple Press-Schechter-like approximation, based on spherical dynamics, provides a good estimate of the evolution of the density field in the quasi-linear regime up to $\\Sigma \\sim 1$. Moreover, it allows one to recover the exact series of the cumulants of the probability distribution of the density contrast in the limit $\\Sigma \\to 0$ which sheds some light on the rigorous result and on ``filtering''. We also obtain similar results for the divergence of the velocity field. Next, we extend this prescription to the highly non-linear regime, using a stable-clustering approximation. Then we recover a specific scaling of the counts-in-cells which is indeed seen in numerical simulations, over a well-defined range. To this order we also introduce an explicit treatment of the behaviour of underdensities, which takes care of the normalization and is linked to the low-density bubbles and the walls one can see in numerical simulations. We compare this to a 1-dimensional adhesion model, and we present the consequences of our prescription for the power-law tail and the cutoff of the density distribution.

P. Valageas

1998-07-02T23:59:59.000Z

350

Effective shell model Hamiltonians from density functional theory: quadrupolar and pairing correlations  

E-Print Network [OSTI]

We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We test our method in the deformed N=Z sd-shell nuclei Ne-20, Mg-24 and Ar-36, starting from the Hartree-Fock plus BCS approximation of the USD shell model interaction. A similar procedure is then followed using the SLy4 Skyrme energy density functional in the particle-hole channel plus a zero-range density-dependent force in the pairing channel. Using the ground-state solution of this density functional theory at the Hartree-Fock plus BCS level, an effective shell model Hamiltonian is constructed. We use this mapped Hamiltonian to extract quadrupolar and pairing correlation energies beyond the mean field approximation. The rescaling of the mass quadrupole operator in the truncated shell model space is found to be almost independent of the coupling strength used in the pairing channel of the underlying mean-field theory.

R. Rodriguez-Guzman; Y. Alhassid; G. F. Bertsch

2007-09-04T23:59:59.000Z

351

Periodic subsystem density-functional theory  

SciTech Connect (OSTI)

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 KohnSham 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 KohnSham 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.

Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); Ceresoli, Davide [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); CNR-ISTM, Institute of Molecular Sciences and Technologies, Milano (Italy)

2014-11-07T23:59:59.000Z

352

Density Prediction of Uranium-6 Niobium Ingots  

SciTech Connect (OSTI)

The densities of uranium-6 niobium (U-Nb) alloys have been compiled from a variety of literature sources such as Y-12 and Rocky Flats datasheets. We also took advantage of the 42 well-pedigreed, homogeneous baseline U-Nb alloys produced under the Enhanced Surveillance Program for density measurements. Even though U-Nb alloys undergo two-phase transitions as the Nb content varies from 0 wt. % to 8 wt %, the theoretical and measured densities vary linearly with Nb content. Therefore, the effect of Nb content on the density was modeled with a linear regression. From this linear regression, a homogeneous ingot of U-6 wt.% Nb would have a density of 17.382 {+-} 0.040 g/cc (95% CI). However, ingots produced at Y-12 are not homogeneous with respect to the Nb content. Therefore, using the 95% confidence intervals, the density of a Y-12 produced ingot would vary from 17.310 {+-} 0.043 g/cc at the center to 17.432 {+-} 0.039 g/cc at the edge. Ingots with larger Nb inhomogeneities will also have larger variances in the density.

D.F.Teter; P.K. Tubesing; D.J.Thoma; E.J.Peterson

2003-04-15T23:59:59.000Z

353

Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure  

E-Print Network [OSTI]

The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular density functional theory, coexistence is not taken into account. Hydration structures and energies of nanometer-scale hydrophobic solutes are thus incorrect. In this article, we propose a bridge functional that corrects this thermodynamic inconsistency by introducing a metastable gas phase for the homogeneous solvent. We show how this can be done by a third order expansion of the functional around the bulk liquid density that imposes the right pressure and the correct second order derivatives. Although this theory is not limited to water, we apply it to study hydrophobic solvation in water at room temperature and pressure and compare the results to all-atom simulations. With this correction, molecular density functional theory gives, at a modest computational cost, quantita...

Jeanmairet, Guillaume; Sergiievskyi, Volodymyr; Borgis, Daniel

2015-01-01T23:59:59.000Z

354

Approximate Weighted Matching On Emerging Manycore and Multithreaded Architectures  

SciTech Connect (OSTI)

Graph matching is a prototypical combinatorial problem with many applications in computer science and scientific computing, but algorithms for computing optimal matchings are challenging to parallelize. Approximate matching algorithms provide an alternate route for parallelization, and in many contexts compute near-optimal matchings for large-scale graphs. We present sharedmemory parallel implementations for computing half-approximate weighted matching on state-of-the-art multicore (Intel Nehalem and AMD Magny-Cours), manycore (Nvidia Tesla and Nvidia Fermi) and massively multithreaded (Cray XMT) platforms. We provide two implementations: the first implementation uses shared work queues, and is suited to all these platforms; the second implementation is based on dataflow principles, and exploits the architectural features of the Cray XMT. Using a carefully chosen dataset that exhibits characteristics from a wide range of real-world applications, we show scalable performance across different platforms. In particular, for one instance of the input, an R-MAT graph (RMAT-G), we show speedups of: about 32 on 48 cores of an AMD Magny-Cours; 7 on 8 cores of Intel Nehalem; 3 on Nvidia Tesla and 10 on Nvidia Fermi relative to one core of Intel Nehalem; and 60 on 128 processors of Cray XMT. We demonstrate good weak and strong scaling for graphs with up to a billion edges using up to 12, 800 threads. Given the breadth of this work, we focus on simplicity and portability of software rather than excessive fine-tuning for each platform. To the best of our knowledge, this is the first such large-scale study of the half-approximate weighted matching problem on shared-memory platforms. Driven by the critical enabling role of combinatorial algorithms such as matching in scientific computing and the emergence of informatics applications, there is a growing demand to support irregular computations on current and future computing platforms. In this context, we evaluate the capability of emerging multithreaded platforms to tolerate latency induced by irregular memory access patterns, and to support fine-grained parallelism via light-weight synchronization mechanisms. By contrasting the architectural features of these platforms against the Cray XMT, which is specifically designed to support irregular memory-intensive applications, we delineate the impact of these choices on performance.

Halappanavar, Mahantesh; Feo, John T.; Villa, Oreste; Tumeo, Antonino; Pothen, Alex

2012-11-30T23:59:59.000Z

355

Density dependence of the room temperature thermal conductivity of atomic layer deposition-grown amorphous alumina (Al{sub 2}O{sub 3})  

SciTech Connect (OSTI)

We report on the thermal conductivity of atomic layer deposition-grown amorphous alumina thin films as a function of atomic density. Using time domain thermoreflectance, we measure the thermal conductivity of the thin alumina films at room temperature. The thermal conductivities vary ?35% for a nearly 15% change in atomic density and are substrate independent. No density dependence of the longitudinal sound speeds is observed with picosecond acoustics. The density dependence of the thermal conductivity agrees well with a minimum limit to thermal conductivity model that is modified with a differential effective-medium approximation.

Gorham, Caroline S.; Gaskins, John T.; Hopkins, Patrick E., E-mail: phopkins@virginia.edu [Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Parsons, Gregory N.; Losego, Mark D. [Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States)

2014-06-23T23:59:59.000Z

356

Low density, resorcinol-formaldehyde aerogels  

DOE Patents [OSTI]

The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer ''clusters''. The covalent crosslinking of these ''clusters'' produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density less than or equal to100 mg/cc; cell size less than or equal to0.1 microns). The aerogels are transparent,dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 A/degree/. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron. 1 fig., 1 tab.

Pekala, R.W.

1988-05-26T23:59:59.000Z

357

Low density, resorcinol-formaldehyde aerogels  

DOE Patents [OSTI]

The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "Clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density.ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100.circle.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

Pekala, Richard W. (Pleasant Hill, CA)

1991-01-01T23:59:59.000Z

358

Low density, resorcinol-formaldehyde aerogels  

SciTech Connect (OSTI)

The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density .ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 .ANG.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

Pekala, Richard W. (Pleasant Hill, CA)

1989-01-01T23:59:59.000Z

359

Low density, resorcinol-formaldehyde aerogels  

DOE Patents [OSTI]

The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer clusters. The covalent crosslinking of these clusters produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density [<=]100 mg/cc; cell size [<=]0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 [angstrom]. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

Pekala, R.W.

1989-10-10T23:59:59.000Z

360

Instabilities in the Nuclear Energy Density Functional  

E-Print Network [OSTI]

In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations of the nuclear ground-state density. The aim of this contribution is to raise questions about the origin and nature of these instabilities, the techniques used to diagnose and prevent them, and the domain of density functions in which one should expect a nuclear EDF to be stable.

M. Kortelainen; T. Lesinski

2010-02-05T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

On Corrections to the Born-Oppenheimer Approximation  

E-Print Network [OSTI]

This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but treats both adiabatic and non-adiabatic corrections using perturbation theory. The adiabatic corrections include all terms that do not explicitly involve the nuclear wavefunctions, so that the nuclei move on a single electronic potential surface. The non-adiabatic corrections, which allow the nuclei to move on more than one potential surface, include coupling between the electronic and nuclear wavefunctions. The method is related to an approach first proposed by Born and Huang, but it differs in the methodology and in the definition of the electronic wavefunctions and potential surfaces. A simple example is worked out to illustrate the mechanics of the technique. The report also includes a review of previous work.

Gerald I. Kerley

2013-06-24T23:59:59.000Z

362

Improved first order mean spherical approximation for simple fluids  

E-Print Network [OSTI]

A perturbation approach based on the first-order mean spherical approximation (FMSA) is proposed. It consists in adopting a hard-sphere plus short-range attractive Yukawa fluid as the novel reference system, over which the perturbative solution of the Ornstein-Zernike equation is performed. A choice of the optimal range of the reference attraction is discussed. The results are compared against conventional FMSA/HS theory and Monte-Carlo simulation data for compressibility factor and vapor-liquid phase diagrams of the medium-ranged Yukawa fluid. Proposed theory keeps the same level of simplicity and transparency, as the conventional FMSA/HS approach does, but shows to be more accurate.

S. Hlushak; A. Trokhymchuk; I. Nezbeda

2012-02-20T23:59:59.000Z

363

Fast quantum algorithms for approximating some irreducible representations of groups  

E-Print Network [OSTI]

We consider the quantum complexity of estimating matrix elements of unitary irreducible representations of groups. For several finite groups including the symmetric group, quantum Fourier transforms yield efficient solutions to this problem. Furthermore, quantum Schur transforms yield efficient solutions for certain irreducible representations of the unitary group. Beyond this, we obtain poly(n)-time quantum algorithms for approximating matrix elements from all the irreducible representations of the alternating group A_n, and all the irreducible representations of polynomial highest weight of U(n), SU(n), and SO(n). These quantum algorithms offer exponential speedup in worst case complexity over the fastest known classical algorithms. On the other hand, we show that average case instances are classically easy, and that the techniques analyzed here do not offer a speedup over classical computation for the estimation of group characters.

Stephen P. Jordan

2009-04-21T23:59:59.000Z

364

Quantifier elimination for approximate Beals-Kartashova factorization  

E-Print Network [OSTI]

The only known constructive factorization algorithm for linear partial differential operators (LPDOs) is Beals-Kartashova (BK) factorization \\cite{bk2005}. One of the most interesting features of BK-factorization: at the beginning all the first-order factors are constructed and afterwards the factorization condition(s) should be checked. This leads to the important application area - namely, numerical simulations which could be simplified substantially if instead of computation with one LPDE of order $n$ we will be able to proceed computations with $n$ LPDEs all of order 1. In numerical simulations it is not necessary to fulfill factorization conditions exactly but with some given accuracy, which we call approximate factorization. The idea of the present paper is to look into the feasibility of solving problems of this kind using quantifier elinination by cylindrical algebraic decomposition.

Elena Kartashova; Scott McCallum

2007-01-07T23:59:59.000Z

365

Non-power law behavior of the radial profile of phase-space density of halos  

SciTech Connect (OSTI)

We study the pseudo phase-space density, ?(r)/?{sup 3}(r), of ?CDM dark matter halos with and without baryons (baryons+DM, and pure DM), by using the model introduced in Del Popolo (2009), which takes into account the effect of dynamical friction, ordered and random angular momentum, baryons adiabatic contraction and dark matter baryons interplay. We examine the radial dependence of ?(r)/?{sup 3}(r) over 9 orders of magnitude in radius for structures on galactic and cluster of galaxies scales. We find that ?(r)/?{sup 3}(r) is approximately a power-law only in the range of halo radius resolved by current simulations (down to 0.1% of the virial radius) while it has a non-power law behavior below the quoted scale, with inner profiles changing with mass. The non-power-law behavior is more evident for halos constituted both of dark matter and baryons while halos constituted just of dark matter and with angular momentum chosen to reproduce a Navarro-Frenk-White (NFW) density profile, are characterized by an approximately power-law behavior. The results of the present paper lead to conclude that density profiles of the NFW type are compatible with a power-law behavior of ?(r)/?{sup 3}(r), while those flattening to the halo center, like those found in Del Popolo (2009) or the Einasto profile, or the Burkert profile, cannot produce radial profile of the pseudo-phase-space density that are power-laws at all radii. The results argue against universality of the pseudo phase-space density and as a consequence argue against universality of density profiles constituted by dark matter and baryons as also discussed in Del Popolo (2009)

Popolo, A. Del, E-mail: adelpopolo@oact.inaf.it [Dipartimento di Fisica e Astronomia, University Of Catania, Viale Andrea Doria 6, 95125 Catania (Italy)

2011-07-01T23:59:59.000Z

366

ANALYTIC APPROXIMATION OF CARBON CONDENSATION ISSUES IN TYPE II SUPERNOVAE  

SciTech Connect (OSTI)

I present analytic approximations for some issues related to condensation of graphite, TiC, and silicon carbide in oxygen-rich cores of supernovae of Type II. Increased understanding, which mathematical analysis can support, renders researchers more receptive to condensation in O-rich supernova gases. Taking SN 1987A as typical, my first analysis shows why the abundance of CO molecules reaches an early maximum in which free carbon remains more abundant than CO. This analysis clarifies why O-rich gas cannot oxidize C if {sup 56}Co radioactivity is as strong as in SN 1987A. My next analysis shows that the CO abundance could be regarded as being in chemical equilibrium if the CO molecule is given an effective binding energy rather than its laboratory dissociation energy. The effective binding energy makes the thermal dissociation rate of CO equal to its radioactive dissociation rate. This preserves possible relevance for the concept of chemical equilibrium. My next analysis shows that the observed abundances of CO and SiO molecules in SN 1987A rule out frequent suggestions that equilibrium condensation of SUNOCONs has occurred following atomic mixing of the He-burning shell with more central zones in such a way as to reproduce roughly the observed spectrum of isotopes in SUNOCONs while preserving C/O > 1. He atoms admixed along with the excess carbon would destroy CO and SiO molecules, leaving their observed abundances unexplained. The final analysis argues that a chemical quasiequilibrium among grains (but not gas) may exist approximately during condensation, so that its computational use is partially justified as a guide to which mineral phases would be stable against reactions with gas. I illustrate this point with quasiequilibrium calculations by Ebel and Grossman that have shown that graphite is stable even when O/C >1 if prominent molecules are justifiably excluded from the calculation of chemical equilibrium.

Clayton, Donald D., E-mail: claydonald@gmail.com [Department of Physics and Astronomy, Clemson University, Clemson, SC (United States)

2013-01-01T23:59:59.000Z

367

Shock compression of low-density foams  

SciTech Connect (OSTI)

Shock compression of very low density micro-cellular materials allows entirely new regimes of hot fluid states to be investigated experimentally. Using a two-stage light-gas gun to generate strong shocks, temperatures of several eV are readily achieved at densities of roughly 0.5--1 g/cm{sup 3} in large, uniform volumes. The conditions in these hot, expanded fluids are readily found using the Hugoniot jump conditions. We will briefly describe the basic methodology for sample preparation and experimental measurement of shock velocities. We present data for several materials over a range of initial densities. This paper will explore the applications of these methods for investigations of equations of state and phase diagrams, spectroscopy, and plasma physics. Finally, we discus the need for future work on these and related low-density materials.

Holmes, N.C.

1993-07-01T23:59:59.000Z

368

Breast Density and Cancer | GE Global Research  

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

Breast Cancer Awareness Series: Understanding Breast Density Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click to share (Opens in...

369

Magnetic fields and density functional theory  

SciTech Connect (OSTI)

A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

Salsbury Jr., Freddie

1999-02-01T23:59:59.000Z

370

Separation of carbon nanotubes in density gradients  

DOE Patents [OSTI]

The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.

Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)

2012-02-07T23:59:59.000Z

371

Density controlled carbon nanotube array electrodes  

DOE Patents [OSTI]

CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.

Ren, Zhifeng F. (Newton, MA); Tu, Yi (Belmont, MA)

2008-12-16T23:59:59.000Z

372

Separation of carbon nanotubes in density gradients  

DOE Patents [OSTI]

The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.

Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)

2010-02-16T23:59:59.000Z

373

Inverse diffusion from knowledge of power densities  

E-Print Network [OSTI]

This paper concerns the reconstruction of a diffusion coefficient in an elliptic equation from knowledge of several power densities. The power density is the product of the diffusion coefficient with the square of the modulus of the gradient of the elliptic solution. The derivation of such internal functionals comes from perturbing the medium of interest by acoustic (plane) waves, which results in small changes in the diffusion coefficient. After appropriate asymptotic expansions and (Fourier) transformation, this allow us to construct the power density of the equation point-wise inside the domain. Such a setting finds applications in ultrasound modulated electrical impedance tomography and ultrasound modulated optical tomography. We show that the diffusion coefficient can be uniquely and stably reconstructed from knowledge of a sufficient large number of power densities. Explicit expressions for the reconstruction of the diffusion coefficient are also provided. Such results hold for a large class of boundary...

Bal, Guillaume; Monard, Francois; Triki, Faouzi

2011-01-01T23:59:59.000Z

374

QCD Level Density from Maximum Entropy Method  

E-Print Network [OSTI]

We propose a method to calculate the QCD level density directly from the thermodynamic quantities obtained by lattice QCD simulations with the use of the maximum entropy method (MEM). Understanding QCD thermodynamics from QCD spectral properties has its own importance. Also it has a close connection to phenomenological analyses of the lattice data as well as experimental data on the basis of hadronic resonances. Our feasibility study shows that the MEM can provide a useful tool to study QCD level density.

Shinji Ejiri; Tetsuo Hatsuda

2005-09-24T23:59:59.000Z

375

Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number  

SciTech Connect (OSTI)

Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.

Levy, Mel, E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States) [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Department of Physics, North Carolina A and T State University, Greensboro, North Carolina 27411 (United States); Department of Chemistry, Tulane University, New Orleans, Louisiana 70118 (United States); Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W., E-mail: ayers@mcmaster.ca, E-mail: mlevy@tulane.edu [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario (Canada)

2014-05-14T23:59:59.000Z

376

Ionic Asymmetry and Solvent Excluded Volume Effects on Spherical Electric Double Layers: A Density Functional Approach  

SciTech Connect (OSTI)

In this article we present a classical density functional theory for electrical double layers of spherical macroions that extends the capabilities of conventional approaches by accounting for electrostatic ion correlations, size asymmetry and excluded volume effects. The approach is based on a recent approximation introduced by Hansen-Goos and Roth for the hard sphere excess free energy of inhomogeneous fluids (J. Chem. Phys. 124, 154506). It accounts for the proper and efficient description of the effects of ionic asymmetry and solvent excluded volume, especially at high ion concentrations and size asymmetry ratios including those observed in experimental studies. Additionally, we utilize a leading functional Taylor expansion approximation of the ion density profiles. In addition, we use the Mean Spherical Approximation for multi-component charged hard sphere fluids to account for the electrostatic ion correlation effects. These approximations are implemented in our theoretical formulation into a suitable decomposition of the excess free energy which plays a key role in capturing the complex interplay between charge correlations and excluded volume effects. We perform Monte Carlo simulations in various scenarios to validate the proposed approach, obtaining a good compromise between accuracy and computational cost. We use the proposed computational approach to study the effects of ion size, ion size asymmetry and solvent excluded volume on the ion profiles, integrated charge, mean electrostatic potential, and ionic coordination number around spherical macroions in various electrolyte mixtures. Our results show that both solvent hard sphere diameter and density play a dominant role in the distribution of ions around spherical macroions, mainly for experimental water molarity and size values where the counterion distribution is characterized by a tight binding to the macroion, similar to that predicted by the Stern model.

Medasani, Bharat; Ovanesyan, Zaven; Thomas, Dennis G.; Sushko, Maria L.; Marucho, Marcelo

2014-05-29T23:59:59.000Z

377

Nuclear energy density optimization: Shell structure  

E-Print Network [OSTI]

Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose constraints on all the parameters of the functional, selected data on single-particle splittings in spherical doubly-magic nuclei have been included into the experimental dataset. The agreement with both bulk and spectroscopic nuclear properties achieved by the resulting UNEDF2 parameterization is comparable with UNEDF1. While there is a small improvement on single-particle spectra and binding energies of closed shell nuclei, the reproduction of fission barriers and fission isomer excitation energies has degraded. As compared to previous UNEDF parameterizations, the parameter confidence interval for UNEDF2 is narrower. In particular, our results overlap well with those obtained in previous systematic studies of the spin-orbit and tensor terms. UNEDF2 can be viewed as an all-around Skyrme EDF that performs reasonably well for both global nuclear properties and shell structure. However, after adding new data aiming to better constrain the nuclear functional, its quality has improved only marginally. These results suggest that the standard Skyrme energy density has reached its limits and significant changes to the form of the functional are needed.

M. Kortelainen; J. McDonnell; W. Nazarewicz; E. Olsen; P. -G. Reinhard; J. Sarich; N. Schunck; S. M. Wild; D. Davesne; J. Erler; A. Pastore

2014-04-28T23:59:59.000Z

378

Moment Closure Approximations in a Genetic Negative Feedback Circuit  

E-Print Network [OSTI]

Auto-regulation, a process wherein a protein negatively regulates its own production, is a common motif in gene expression networks. Negative feedback in gene expression plays a critical role in buffering intracellular fluctuations in protein concentrations around optimal value. Due to the nonlinearities present in these feedbacks, moment dynamics are typically not closed, in the sense that the time derivative of the lower-order statistical moments of the protein copy number depends on high-order moments. Moment equations are closed by expressing higher-order moments as nonlinear functions of lower-order moments, a technique commonly referred to as moment closure. Here, we compare the performance of different moment closure techniques. Our results show that the commonly used closure method, which assumes a priori that the protein population counts are normally distributed, performs poorly. In contrast, conditional derivative matching, a novel closure scheme proposed here provides a good approximation to the exact moments across different parameter regimes. In summary our study provides a new moment closure method for studying stochastic dynamics of genetic negative feedback circuits, and can be extended to probe noise in more complex gene networks.

Mohammad Soltani; Cesar Vargas; Niraj Kumar; Rahul Kulkarni; Abhyudai Singh

2014-05-15T23:59:59.000Z

379

Kudzu (Pueraria montana) community responses to herbicides, burning, and high-density loblolly pine  

SciTech Connect (OSTI)

Kudzu is an aggressive, nonnative vine that currently dominates an estimated 810,000 ha of mesic forest communities in the eastern United States. To test an integrated method of weed control, abundances of kudzu and other plant species were compared during 4 yr after six herbicide treatments (clopyralid, triclopyr, metsulfuron, picloram 1 2,4-D, tebuthiuron, and a nonsprayed check), in which loblolly pines were planted at three densities (0, 1, and 4 seedlings m22) to induce competition and potentially delay kudzu recovery. This split-plot design was replicated on each of the four kudzu-dominated sites near Aiken, SC. Relative light intensity (RLI) and soil water content (SWC) were measured periodically to identify mechanisms of interference among plant species. Two years after treatment (1999), crown coverage of kudzu averaged , 2% in herbicide plots compared with 93% in the nonsprayed check, and these differences were maintained through 2001, except in clopyralid plots where kudzu cover increased to 15%. In 2001, pine interference was associated with 33, 56, and 67% reductions in biomass of kudzu, blackberry, and herbaceous vegetation, respectively. RLI in kudzu-dominated plots (4 to 15% of full sun) generally was less than half that of herbicide-treated plots. SWC was greatest in tebuthiuron plots, where total vegetation cover averaged 26% compared with 77 to 111% in other plots. None of the treatments eradicated kudzu, but combinations of herbicides and induced pine competition delayed its recovery.

T.B. Harrington; L.T. Rader-Dixon; J.W. Taylor, Jr.

2003-11-01T23:59:59.000Z

380

A Bayesian Probability Calculus for Density Matrices  

E-Print Network [OSTI]

One of the main concepts in quantum physics is a density matrix, which is a symmetric positive definite matrix of trace one. Finite probability distributions are a special case where the density matrix is restricted to be diagonal. Density matrices are mixtures of dyads, where a dyad has the form uu' for any any unit column vector u. These unit vectors are the elementary events of the generalized probability space. Perhaps the simplest case to see that something unusual is going on is the case of uniform density matrix, i.e. 1/n times identity. This matrix assigns probability 1/n to every unit vector, but of course there are infinitely many of them. The new normalization rule thus says that sum of probabilities over any orthonormal basis of directions is one. We develop a probability calculus based on these more general distributions that includes definitions of joints, conditionals and formulas that relate these, i.e. analogs of the theorem of total probability, various Bayes rules for the calculation of posterior density matrices, etc. The resulting calculus parallels the familiar 'classical' probability calculus and always retains the latter as a special case when all matrices are diagonal. Whereas the classical Bayesian methods maintain uncertainty about which model is 'best', the generalization maintains uncertainty about which unit direction has the largest variance. Surprisingly the bounds also generalize: as in the classical setting we bound the negative log likelihood of the data by the negative log likelihood of the MAP estimator.

Manfred K. Warmuth; Dima Kuzmin

2014-08-09T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

Orbital-optimized density cumulant functional theory  

SciTech Connect (OSTI)

In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-particle density matrix and two-particle density cumulant, circumventing the computation of the wavefunction. To achieve this, the one-particle density matrix is decomposed exactly into the mean-field (idempotent) and correlation components. While the latter can be entirely derived from the density cumulant, the former must be obtained by choosing a specific set of orbitals. In the original DCFT formulation [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] the orbitals were determined by diagonalizing the effective Fock operator, which introduces partial orbital relaxation. Here we present a new orbital-optimized formulation of DCFT where the energy is variationally minimized with respect to orbital rotations. This introduces important energy contributions and significantly improves the description of the dynamic correlation. In addition, it greatly simplifies the computation of analytic gradients, for which expressions are also presented. We offer a perturbative analysis of the new orbital stationarity conditions and benchmark their performance for a variety of chemical systems.

Sokolov, Alexander Yu., E-mail: asokolov@uga.edu; Schaefer, Henry F. [Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 (United States)] [Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

2013-11-28T23:59:59.000Z

382

Tracing spiral density waves in M81  

E-Print Network [OSTI]

We use SPITZER IRAC 3.6 and 4.5micron near infrared data from the Spitzer Infrared Nearby Galaxies Survey (SINGS), optical B, V and I and 2MASS Ks band data to produce mass surface density maps of M81. The IRAC 3.6 and 4.5micron data, whilst dominated by emission from old stellar populations, is corrected for small-scale contamination by young stars and PAH emission. The I band data are used to produce a mass surface density map by a B-V colour-correction, following the method of Bell and de Jong. We fit a bulge and exponential disc to each mass map, and subtract these components to reveal the non-axisymmetric mass surface density. From the residual mass maps we are able to extract the amplitude and phase of the density wave, using azimuthal profiles. The response of the gas is observed via dust emission in the 8micron IRAC band, allowing a comparison between the phase of the stellar density wave and gas shock. The relationship between this angular offset and radius suggests that the spiral structure is reasonably long lived and allows the position of corotation to be determined.

S. Kendall; R. C. Kennicutt; C. Clarke; M. D. Thornley

2008-04-15T23:59:59.000Z

383

ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY  

E-Print Network [OSTI]

Chapter 5 ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY Yan Alexander Wang and Emily A Theory (DFT), there was the Thomas-Fermi (TF) model, which uses the electron density ¢¡ r£ (a function-dependent DFT Density-Functional Theory DI density-independent DM1 first-order reduced density matrix EDF energy

Wang, Yan Alexander

384

Extreme density-driven delocalization error for a model solvated-electron system  

SciTech Connect (OSTI)

Delocalization (or charge-transfer) error is one of the scarce but spectacular failures of density-functional theory. It is particularly apparent in extensively delocalized molecules, and manifests in the calculation of bandgaps, reaction barriers, and dissociation limits. Even though delocalization error is always present in the self-consistent electron density, the differences from reference densities are often quite subtle and the error tends to be driven by the exchange-correlation energy expression. In this article, we propose a model system (the Kevan model) where approximate density functionals predict dramatically different charge distributions because of delocalization error. The model system consists of an electron trapped in a water hexamer and is a finite representation of an experimentally observed class of solids: electrides. The Kevan model is of fundamental interest because it allows the estimation of charge transfer error without recourse to fractional charge calculations, but our results are also relevant in the context of the modeling of confined electrons in density-functional theory.

Johnson, Erin R., E-mail: ejohnson29@ucmerced.edu; Otero-de-la-Roza, A., E-mail: aoterodelaroza@ucmerced.edu; Dale, Stephen G., E-mail: sdale@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States)

2013-11-14T23:59:59.000Z

385

E-Print Network 3.0 - approximate l-state solutions Sample Search...  

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

where C... 'o','x','+'. Omit C for a connected graph. APPROXIMATE SOLUTIONS The matlab commands eul, rk2, and rk4 can be used... to obtain approximate solutions of the ......

386

Low-rank approximations with sparse factors II: penalized methods with discrete Newton-like iterations  

E-Print Network [OSTI]

H. Zha, and H. Simon. Low-rank Approximations with Sparse5) H. Simon and H. Zhao Low-rank matrix approximation usingZhang. Matrices with low-rank-plus-shift structure: partial

Simon, Horst

2011-01-01T23:59:59.000Z

387

A 1:52-Approximation Algorithm for the Uncapacitated Facility Location Problem  

E-Print Network [OSTI]

A 1:52-Approximation Algorithm for the Uncapacitated Facility Location Problem Mohammad Mahdian #3: Approximation Algorithms for UFLP 2 Algorithm In [5], Jain, Mahdian, and Saberi proposed a greedy algorithm

Ye, Yinyu

388

High power density solid oxide fuel cells  

DOE Patents [OSTI]

A method for producing ultra-high power density solid oxide fuel cells (SOFCs). The method involves the formation of a multilayer structure cells wherein a buffer layer of doped-ceria is deposited intermediate a zirconia electrolyte and a cobalt iron based electrode using a colloidal spray deposition (CSD) technique. For example, a cobalt iron based cathode composed of (La,Sr)(Co,Fe)O (LSCF) may be deposited on a zirconia electrolyte via a buffer layer of doped-ceria deposited by the CSD technique. The thus formed SOFC have a power density of 1400 mW/cm.sup.2 at 600.degree. C. and 900 mW/cm.sup.2 at 700.degree. C. which constitutes a 2-3 times increased in power density over conventionally produced SOFCs.

Pham, Ai Quoc; Glass, Robert S.

2004-10-12T23:59:59.000Z

389

Statistical approach to nuclear level density  

SciTech Connect (OSTI)

We discuss the level density in a finite many-body system with strong interaction between the constituents. Our primary object of applications is the atomic nucleus but the same techniques can be applied to other mesoscopic systems. We calculate and compare nuclear level densities for given quantum numbers obtained by different methods, such as nuclear shell model (the most successful microscopic approach), our main instrument - moments method (statistical approach), and Fermi-gas model; the calculation with the moments method can use any shell-model Hamiltonian excluding the spurious states of the center-of-mass motion. Our goal is to investigate statistical properties of nuclear level density, define its phenomenological parameters, and offer an affordable and reliable way of calculation.

Sen'kov, R. A.; Horoi, M. [Department of Physics, Central Michigan University, Mount Pleasant, MI 48859 (United States); Zelevinsky, V. G. [Department of Physics and Astronomy and National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824-1321 (United States)

2014-10-15T23:59:59.000Z

390

Neutron Matter from Low to High Density  

E-Print Network [OSTI]

Neutron matter is an intriguing nuclear system with multiple connections to other areas of physics. Considerable progress has been made over the last two decades in exploring the properties of pure neutron fluids. Here we begin by reviewing work done to explore the behavior of very low density neutron matter, which forms a strongly paired superfluid and is thus similar to cold Fermi atoms, though at energy scales differing by many orders of magnitude. We then increase the density, discussing work that ties the study of neutron matter with the determination of the properties of neutron-rich nuclei and neutron-star crusts. After this, we review the impact neutron matter at even higher densities has on the mass-radius relation of neutron stars, thereby making contact with astrophysical observations.

Gandolfi, Stefano; Carlson, J

2015-01-01T23:59:59.000Z

391

Fabrication of low density ceramic material  

DOE Patents [OSTI]

A precursor mixture and a method of making a low-density ceramic structural material are disclosed. The precursor mixture includes hollow microballoons, typically made of glass, together with a cementing agent capable of being cured by microwave irradiation. A preferred cementing agent is liquid hydrated potassium silicate, which is mixed with the glass microballoons to form a slurry. Upon irradiation the potassium silicate is dehydrated to form a solid porous matrix in which the microballoons are evenly distributed. Ground glass or other filling agents may be included in the slurry to enhance the properties of the final product. Low-density structural ceramics having densities on the order of 0.1 to 0.3 are obtained.

Meek, T.T.; Blake, R.D.; Sheinberg, H.

1985-01-01T23:59:59.000Z

392

Markov Jump Processes Approximating a Non-Symmetric Generalized Diffusion  

SciTech Connect (OSTI)

Consider a non-symmetric generalized diffusion X( Dot-Operator ) in Double-Struck-Capital-R {sup d} determined by the differential operator A(x) = -{Sigma}{sub ij} {partial_derivative}{sub i}a{sub ij}(x){partial_derivative}{sub j} + {Sigma}{sub i} b{sub i}(x){partial_derivative}{sub i}. In this paper the diffusion process is approximated by Markov jump processes X{sub n}( Dot-Operator ), in homogeneous and isotropic grids G{sub n} Subset-Of Double-Struck-Capital-R {sup d}, which converge in distribution in the Skorokhod space D([0,{infinity}), Double-Struck-Capital-R {sup d}) to the diffusion X( Dot-Operator ). The generators of X{sub n}( Dot-Operator ) are constructed explicitly. Due to the homogeneity and isotropy of grids, the proposed method for d{>=}3 can be applied to processes for which the diffusion tensor {l_brace}a{sub ij}(x){r_brace}{sub 11}{sup dd} fulfills an additional condition. The proposed construction offers a simple method for simulation of sample paths of non-symmetric generalized diffusion. Simulations are carried out in terms of jump processes X{sub n}( Dot-Operator ). For piece-wise constant functions a{sub ij} on Double-Struck-Capital-R {sup d} and piece-wise continuous functions a{sub ij} on Double-Struck-Capital-R {sup 2} the construction and principal algorithm are described enabling an easy implementation into a computer code.

Limic, Nedzad, E-mail: nlimic@math.hr [University of Zagreb, Dept. of Mathematics (Croatia)

2011-08-15T23:59:59.000Z

393

Density matrix of black hole radiation  

E-Print Network [OSTI]

Hawking's model of black hole evaporation is not unitary and leads to a mixed density matrix for the emitted radiation, while the Page model describes a unitary evaporation process in which the density matrix evolves from an almost thermal state to a pure state. We compare a recently proposed model of semiclassical black hole evaporation to the two established models. In particular, we study the density matrix of the outgoing radiation and determine how the magnitude of the off-diagonal corrections differs for the three frameworks. For Hawking's model, we find power-law corrections to the two-point functions that induce exponentially suppressed corrections to the off-diagonal elements of the full density matrix. This verifies that the Hawking result is correct to all orders in perturbation theory and also allows one to express the full density matrix in terms of the single-particle density matrix. We then consider the semiclassical theory for which the corrections, being non-perturbative from an effective field-theory perspective, are much less suppressed and grow monotonically in time. In this case, the R\\'enyi entropy for the outgoing radiation is shown to grow linearly at early times; but this growth slows down and the entropy eventually starts to decrease at the Page time. In addition to comparing models, we emphasize the distinction between the state of the radiation emitted from a black hole, which is highly quantum, and that of the radiation emitted from a typical classical black body at the same temperature.

Lasma Alberte; Ram Brustein; Andrei Khmelnitsky; A. J. M. Medved

2015-02-09T23:59:59.000Z

394

3D Scattered Data Approximation with Adaptive Compactly Supported Radial Basis Functions  

E-Print Network [OSTI]

¾ ¼ ½ indicating the confidence of ? . Our aim is to construct a function Ý ´?µ such that its zero level-set ´?µ , ? ?, we construct ´?µ approximating ? in the follow- ing form suggested in [27] ¾ ´?µ · ´ ? µ approximation of ?. For each approximation center , we construct ´?µ as a local quadratic approximation of ?

Kazhdan, Michael

395

E-Print Network 3.0 - approximate kinetic equations Sample Search...  

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

equation. Reactor kinetics and Summary: equations, prompt jump approximation; subcritical reactor kinetics, circulating fuel reactor dynamics 5... solution to neutron...

396

Configuration Interactions Constrained by Energy Density Functionals  

E-Print Network [OSTI]

A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified model that reproduced the EDF binding-energy in the limit of single-Slater determinants, but can also be used for obtaining energy spectra and correlation energies with renormalized nucleon-nucleon interactions. The three-body and/or density-dependent terms that are necessary for good nuclear saturation properties are contained in the EDF. Applications to binding energies and spectra of nuclei in the region above 208Pb are given.

B. Alex Brown; Angelo Signoracci; Morten Hjorth-Jensen

2010-09-24T23:59:59.000Z

397

Josephson oscillations of charge density waves  

SciTech Connect (OSTI)

The formation of charge density waves in solids was originally proposed as a possible mechanism for superconductivity by Froehlich. Although the experimentally discovered materials with charge density waves (CDW)s are found to have finite resistivity as a result of impurity pinning, they nevertheless reveal many interesting features including motion which is analogous to a resistively shunted Josephson junction of superconductors. The noise spectrum of CDW systems is reviewed with particular emphasis on interactions with normal as well as magnetic impurities. Future prospects for observing an amplitude variation of the noise signals induced by a magnetic field are proposed.

Ruvalds, J.; Tua, P.F.

1985-01-01T23:59:59.000Z

398

Error Analysis in Nuclear Density Functional Theory  

E-Print Network [OSTI]

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the formation of elements in the universe or the mechanisms that power stars and reactors. The predictive power of the theory depends on the amount of physics embedded in the energy density functional as well as on efficient ways to determine a small number of free parameters and solve the DFT equations. In this article, we discuss the various sources of uncertainties and errors encountered in DFT and possible methods to quantify these uncertainties in a rigorous manner.

Nicolas Schunck; Jordan D. McDonnell; Jason Sarich; Stefan M. Wild; Dave Higdon

2014-07-11T23:59:59.000Z

399

Low density, microcellular foams, preparation, and articles  

DOE Patents [OSTI]

A microcellular low-density foam of poly(4-methyl-1-pentene) particularly useful for forming targets for inertial confinement fusion has been developed. Articles made from the foam have been machined to tolerances of 0.0001 inch, although the densities of the fragile foam are low (about 10 to about 100 mg/cc) and the cell sizes are small (about 10 to about 30 ..mu..m). Methods for forming the foam and articles are given. The yield strength of the foam of the invention is higher than was obtained in other structures of this same material.

Young, A.T.

1982-03-03T23:59:59.000Z

400

A Time{Dependent Born{Oppenheimer Approximation with Exponentially Small Error Estimates  

E-Print Network [OSTI]

A Time{Dependent Born{Oppenheimer Approximation with Exponentially Small Error Estimates George A{ Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses. The small parameter that governs the approximation is the usual Born{Oppenheimer expansion parameter #15

Joye, Alain

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

A Time--Dependent Born--Oppenheimer Approximation with Exponentially Small Error Estimates  

E-Print Network [OSTI]

A Time--Dependent Born--Oppenheimer Approximation with Exponentially Small Error Estimates George A--dependent Born-- Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose parameter that governs the approximation is the usual Born--Oppenheimer expansion parameter #, where # 4

Hagedorn, George A.

402

Motivation Green's functions The GW Approximation The Bethe-Salpeter Equation Introduction to Green's functions  

E-Print Network [OSTI]

Motivation Green's functions The GW Approximation The Bethe-Salpeter Equation Introduction to Green=whiteMotivation Green's functions The GW Approximation The Bethe-Salpeter Equation Outline 1 Motivation 2 Green's functions 3 The GW Approximation 4 The Bethe-Salpeter Equation #12;bg=whiteMotivation Green's functions

Botti, Silvana

403

Convergence of the Approximation Scheme to American Option Pricing via the Discrete Morse Semiflow  

SciTech Connect (OSTI)

We consider the approximation scheme to the American call option via the discrete Morse semiflow, which is a minimizing scheme of a time semi-discretized variational functional. In this paper we obtain a rate of convergence of approximate solutions and the convergence of approximate free boundaries. We mainly apply the theory of variational inequalities and that of viscosity solutions to prove our results.

Ishii, Katsuyuki, E-mail: ishii@maritime.kobe-u.ac.jp [Kobe University, Graduate School of Maritime Sciences (Japan); Omata, Seiro, E-mail: omata@kenroku.kanazawa-u.ac.jp [Kanazawa University, School of Mathematics and Physics, Institute of Science and Engineering (Japan)

2011-12-15T23:59:59.000Z

404

PD Dr. Martin Stetter, Siemens AG 1 Lernen von Datenmodellen: Approximation  

E-Print Network [OSTI]

PD Dr. Martin Stetter, Siemens AG 1 Lernen von Datenmodellen: Approximation Bayes`sches Schlieen: Approximation #12;PD Dr. Martin Stetter, Siemens AG 2 Ziel maschinellen Lernens (=statistische Inferenz) Man Datenmodellen: Approximation #12;PD Dr. Martin Stetter, Siemens AG 3 Bayes`sches Schlieen Es gilt, die Daten

Popeea, Corneliu - Chair for Foundations of Software Reliability and Theoretical Computer Science

405

Calculation of nuclear spin-spin coupling constants using frozen density embedding  

SciTech Connect (OSTI)

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

Gtz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States)] [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)] [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2014-03-14T23:59:59.000Z

406

Galaxy ecology: groups and low-density environments in the SDSS and 2dFGRS  

E-Print Network [OSTI]

We analyse the observed correlation between galaxy environment and H-alpha emission line strength, using volume-limited samples and group catalogues of 24968 galaxies drawn from the 2dF Galaxy Redshift Survey (Mb<-19.5) and the Sloan Digital Sky Survey (Mr<-20.6). We characterise the environment by 1) Sigma_5, the surface number density of galaxies determined by the projected distance to the 5th nearest neighbour; and 2) rho1.1 and rho5.5, three-dimensional density estimates obtained by convolving the galaxy distribution with Gaussian kernels of dispersion 1.1 Mpc and 5.5 Mpc, respectively. We find that star-forming and quiescent galaxies form two distinct populations, as characterised by their H-alpha equivalent width, EW(Ha). The relative numbers of star-forming and quiescent galaxies varies strongly and continuously with local density. However, the distribution of EW(Ha) amongst the star-forming population is independent of environment. The fraction of star-forming galaxies shows strong sensitivity to the density on large scales, rho5.5, which is likely independent of the trend with local density, rho1.1. We use two differently-selected group catalogues to demonstrate that the correlation with galaxy density is approximately independent of group velocity dispersion, for sigma=200-1000 km/s. Even in the lowest density environments, no more than ~70 per cent of galaxies show significant H-alpha emission. Based on these results, we conclude that the present-day correlation between star formation rate and environment is a result of short-timescale mechanisms that take place preferentially at high redshift, such as starbursts induced by galaxy-galaxy interactions.

Michael Balogh; Vince Eke; Chris Miller; Ian Lewis; Richard Bower; Warrick Couch; Robert Nichol; Joss Bland-Hawthorn; Ivan K. Baldry; Carlton Baugh; Terry Bridges; Russell Cannon; Shaun Cole; Matthew Colless; Chris Collins; Nicholas Cross; Gavin Dalton; Roberto De Propris; Simon P. Driver; George Efstathiou; Richard S. Ellis; Carlos S. Frenk; Karl Glazebrook; Percy Gomez; Alex Gray; Edward Hawkins; Carole Jackson; Ofer Lahav; Stuart Lumsden; Steve Maddox; Darren Madgwick; Peder Norberg; John A. Peacock; Will Percival; Bruce A. Peterson; Will Sutherland; Keith Taylor

2004-01-05T23:59:59.000Z

407

Time Dependent Density Functional Theory Application to Extended Systems  

E-Print Network [OSTI]

Time Dependent Density Functional Theory Application to Extended Systems Francesco Sottile Facility (ETSF) Donostia, 25 July 2007 Time Dependent Density Functional Theory Francesco Sottile #12 Density Functional Theory Francesco Sottile #12;Linear Periodic systems ALDA The Quest for the Holy

Botti, Silvana

408

Mechanical constraints enhance electrical energy densities of soft dielectrics  

E-Print Network [OSTI]

Mechanical constraints enhance electrical energy densities of soft dielectrics Lin Zhang, Qiming, the dielectric will breakdown electrically. The breakdown limits the electrical energy density of the dielectric electric fields and thus increase their electrical energy densities. The mechanical constraints suppress

Ferrari, Silvia

409

neutron density. The neutron density (nn) of the source was modeled by solving the simul-  

E-Print Network [OSTI]

neutron density. The neutron density (nn) of the source was modeled by solving the simul- taneousT is the thermal neutron velocity, l is the decay constant, Ns is the s-process abun- dance, bs? is the maxwellian-averaged neutron capture cross-section, and t0 is the average neutron exposure (21). The branching decay of 186Re

West, Stuart

410

On the Determination of the Mean Cosmic Matter Density and the Amplitude of Density Fluctuations  

E-Print Network [OSTI]

The cosmological implications from a new estimate of the local X-ray galaxy cluster abundance are summarized. The results are then compared to independent observations. It is suggested that `low' values for the mean cosmic matter density and the amplitude of mass density fluctuations currently do not appear unreasonable observationally.

Thomas H. Reiprich

2002-07-02T23:59:59.000Z

411

Testing the accuracy of the Hydro-PM approximation in numerical simulations of the Lyman-alpha forest  

E-Print Network [OSTI]

We implement the hydro-PM (HPM) technique (Gnedin & Hui 1998) in the hydrodynamical simulation code GADGET-II and quantify the differences between this approximate method and full hydrodynamical simulations of the Lyman-alpha forest in a concordance LCDM model. At redshifts z=3 and z=4, the differences between the gas and dark matter (DM) distributions, as measured by the one-point distribution of density fluctuations, the density power spectrum and the flux power spectrum, systematically decrease with increasing resolution of the HPM simulqation. However, reducing these differences to less than a few percent requires a significantly larger number of grid-cells than particles, with a correspondingly larger demand for memory. Significant differences in the flux decrement distribution remain even for very high resolution hydro-PM simulations, particularly at low redshift. At z=2, the differences between the flux power spectra obtained from HPM simulations and full hydrodynamical simulations are generally large and of the order of 20-30 %, and do not decrease with increasing resolution of the HPM simulation. This is due to the presence of large amounts of shock-heated gas, a situation which is not adequately modelled by the HPM approximation. We confirm the results of Gnedin & Hui (1998) that the statistical properties of the flux distribution are discrepant by > 5-20 % when compared to full hydrodynamical simulations. The discrepancies in the flux power spectrum are strongly scale- and redshift-dependent and extend to large scales. Considerable caution is needed in attempts to use calibrated HPM simulations for quantitative predictions of the flux power spectrum and other statistical properties of the Lyman-alpha forest.

Matteo Viel; Martin G. Haehnelt; Volker Springel

2006-04-20T23:59:59.000Z

412

Theoretical Electron Density Distributions for Fe- and Cu-Sulfide...  

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

Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Theoretical Electron Density Distributions for Fe- and Cu-Sulfide...

413

High power density supercapacitors using locally aligned carbon nanotube electrodes  

E-Print Network [OSTI]

High power density supercapacitors using locally alignedof high power density supercapacitors and other similarcells [6], and for supercapacitors [718]. As unique energy

Du, C S; Yeh, J; Pan, Ning

2005-01-01T23:59:59.000Z

414

Novel and Optimized Materials Phases for High Energy Density...  

Broader source: Energy.gov (indexed) [DOE]

Novel and Optimized Materials Phases for High Energy Density Batteries Novel and Optimized Materials Phases for High Energy Density Batteries 2013 DOE Hydrogen and Fuel Cells...

415

TEMPO-based Catholyte for High Energy Density Nonaqueous Redox...  

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

TEMPO-based Catholyte for High Energy Density Nonaqueous Redox Flow Batteries. TEMPO-based Catholyte for High Energy Density Nonaqueous Redox Flow Batteries. Abstract: We will...

416

High Energy Density Laboratory Plasmas Program | National Nuclear...  

National Nuclear Security Administration (NNSA)

Photo Gallery Jobs Apply for Our Jobs Our Jobs Working at NNSA Blog Home High Energy Density Laboratory Plasmas Program High Energy Density Laboratory Plasmas Program...

417

Estimating density of Florida Key deer  

E-Print Network [OSTI]

for this species since 1968; however, a need to evaluate the precision of existing and alternative survey methods (i.e., road counts, mark-recapture, infrared-triggered cameras [ITC]) was desired by USFWS. I evaluated density estimates from unbaited ITCs and road...

Roberts, Clay Walton

2006-08-16T23:59:59.000Z

418

RICE UNIVERSITY Screened Coulomb Hybrid Density Functionals  

E-Print Network [OSTI]

in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy Approved, Thesis Committee-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional is designed to produce exchange energies comparable to traditional hybrids while only using the short range, screened HF exchange. #12;The accuracy of the HSE

Scuseria, Gustavo E.

419

THE QCD PHASE DIAGRAM AT FINITE DENSITY.  

SciTech Connect (OSTI)

We study the density of states method to explore the phase diagram of the chiral transition on the temperature and quark chemical potential plane. Four quark flavours are used in the analysis. Though the method is quite expensive small lattices show an indication for a triple-point connecting three different phases on the phase diagram.

SCHMIDT, C.; FODOR, Z.; KATZ, S.

2005-07-25T23:59:59.000Z

420

Density Functional Theory Approach to Nuclear Fission  

E-Print Network [OSTI]

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.

N. Schunck

2013-01-20T23:59:59.000Z

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421

Modern applications of covariant density functional theory  

E-Print Network [OSTI]

Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial deformations. In the second part we discuss a microscopic theory of quantum phase transitions (QPT) based on the relativistic generator coordinate method.

P. Ring; H. Abusara; A. V. Afanasjev; G. A. Lalazissis; T. Niksic; D. Vretenar

2011-09-19T23:59:59.000Z

422

Density Perturbations for Running Cosmological Constant  

E-Print Network [OSTI]

The dynamics of density and metric perturbations is investigated for the previously developed model where the decay of the vacuum energy into matter (or vice versa) is due to the renormalization group (RG) running of the cosmological constant (CC) term. The evolution of the CC depends on the single parameter \

Julio C. Fabris; Ilya L. Shapiro; Joan Sola

2007-01-26T23:59:59.000Z

423

Drawing Electron Density Maps Tutorial : J. Reibenspies  

E-Print Network [OSTI]

file Choose the difference map #12;Step 2 · If necessary generate full molecule in XSEED or XP shift key to pan) #12;Step 4 · All ball and stick plot to spice it up ZOOMED #12;Step 5 · Save screen the electron density in the macocyclic void in order to understand the disorder #12;Step one · In the INS

Meagher, Mary

424

Density waves in the Calogero model - revisited  

SciTech Connect (OSTI)

The Calogero model bears, in the continuum limit, collective excitations in the form of density waves and solitary modulations of the density of particles. This sector of the spectrum of the model was investigated, mostly within the framework of collective-field theory, by several authors, over the past 15 years or so. In this work we shall concentrate on periodic solutions of the collective BPS-equation (also known as 'finite amplitude density waves'), as well as on periodic solutions of the full static variational equations which vanish periodically (also known as 'large amplitude density waves'). While these solutions are not new, we feel that our analysis and presentation add to the existing literature, as we explain in the text. In addition, we show that these solutions also occur in a certain two-family generalization of the Calogero model, at special points in parameter space. A compendium of useful identities associated with Hilbert transforms, including our own proofs of these identities, appears in Appendix A. In Appendix B we also elucidate in the present paper some fine points having to do with manipulating Hilbert-transforms, which appear ubiquitously in the collective field formalism. Finally, in order to make this paper self-contained, we briefly summarize in Appendix C basic facts about the collective field formulation of the Calogero model.

Bardek, V. [Rudjer Boskovic Institute, Bijenicka c.54, HR-10002 Zagreb (Croatia)], E-mail: bardek@irb.hr; Feinberg, J. [Department of Physics, University of Haifa at Oranim, Tivon 36006 (Israel); Department of Physics, Technion-Israel Inst. of Technology, Haifa 32000 (Israel); KITP, University of California, Santa Barbara, CA 93106-4030 (United States)], E-mail: joshua@physics.technion.ac.il; Meljanac, S. [Rudjer Boskovic Institute, Bijenicka c.54, HR-10002 Zagreb (Croatia)], E-mail: meljanac@irb.hr

2010-03-15T23:59:59.000Z

425

Photovoltaic retinal prosthesis with high pixel density  

E-Print Network [OSTI]

Photovoltaic retinal prosthesis with high pixel density Keith Mathieson1,4 , James Loudin1 to stimulating electrodes via intraocular cables. We present a photovoltaic subretinal prosthesis, in which pixel, demonstrating the possibility of a fully integrated photovoltaic retinal prosthesis with high

Palanker, Daniel

426

Master's Thesis Density Functional Theory for  

E-Print Network [OSTI]

of the information found during my work. v #12;vi #12;Contents Abstract #12;Abstract This thesis presents a number of results for basic quantum mechanical models intended to be used in the development of density functional theory for systems with edges. Following previous work

Armiento, Rickard

427

Methods to enhance blanket power density  

SciTech Connect (OSTI)

The overall objective of this task is to investigate the extent to which the power density in the FED/INTOR breeder blanket test modules can be enhanced by artificial means. Assuming a viable approach can be developed, it will allow advanced reactor blanket modules to be tested on FED/INTOR under representative conditions.

Hsu, P.Y.; Miller, L.G.; Bohn, T.S.; Deis, G.A.; Longhurst, G.R.; Masson, L.S.; Wessol, D.E.; Abdou, M.A.

1982-06-01T23:59:59.000Z

428

Self-interaction corrections in density functional theory  

SciTech Connect (OSTI)

Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizscker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds.

Tsuneda, Takao, E-mail: ttsuneda@yamanashi.ac.jp [Fuel Cell Nanomaterials Center, University of Yamanashi, Kofu 400-0021 (Japan)] [Fuel Cell Nanomaterials Center, University of Yamanashi, Kofu 400-0021 (Japan); Hirao, Kimihiko [Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 650-0047 (Japan)] [Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 650-0047 (Japan)

2014-05-14T23:59:59.000Z

429

Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends  

E-Print Network [OSTI]

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent field (SCF) theory and a time-dependent Ginzburg-Landau type theory with the random phase approximation (GRPA). The SCF theory is known to be accurate in evaluating the free energy of the polymer systems in both weak and strong segregation regions although it has a disadvantage of the requirement of a considerable amount of computational cost. On the other hand, the GRPA theory has an advantage of much smaller amount of required computational cost than the SCF theory while its applicability is limited to the weak segregation region. To make the accuracy of the SCF theory and the high-performance of the GRPA theory compatible, we adjust the chemical potential of the GRPA theory by using the SCF theory every constant time steps in the dynamic simulations. The performance of the GRPA and the hybrid theories is tested by using several systems composed of an A/B homopolymer, an AB diblock copolymer, or an ABC triblock copolymer. Using the hybrid theory, we succeeded in reproducing the metastable complex phase-separated domain structures of an ABC triblock copolymer observed by experiments.

Takashi Honda; Toshihiro Kawakatsu

2006-09-05T23:59:59.000Z

430

?Linear Gas Jet with Tailored Density Profile"  

SciTech Connect (OSTI)

Supersonic, highly collimated gas jets and gas-filled capillary discharge waveguides are two primary targets of choice for Laser Plasma Accelerators (LPA) . Present gas jets have lengths of only 2-4 mm at densities of 1-4E19 cm-3, sufficient for self trapping and electron acceleration to energies up to ~150 MeV. Capillary structures 3 cm long have been used to accelerate beams up to 1 GeV. Capillary discharges used in LPAs serve to guide the pump laser and optimize the energy gain. A wall-stabilized capillary discharge provides a transverse profile across the channel that helps guide the laser and combat diffraction. Gas injection via a fast nozzle at one end provides some longitudinal density control, to improve the coupling. Gas jets with uniform or controlled density profiles may be used to control electron bunch injection and are being integrated into capillary experiments to add tuning of density. The gas jet for electron injection has not yet been optimized. Our Ph-I results have provided the LPA community with an alternative path to realizing a 2-3GeV electron bunch using just a gas jet. For example, our slit/blade combination gives a 15-20mm long acceleration path with tunable density profile, serving as an alternative to a 20-mm long capillary discharge with gas injection at one end. In Ph-II, we will extend these results to longer nozzles, to see whether we can synthesize 30 or 40-mm long plasma channels for LPAs.

KRISHNAN, Mahadevan

2012-12-10T23:59:59.000Z

431

Transport and optical properties of warm dense aluminum in the two-temperature regime: Ab initio calculation and semiempirical approximation  

SciTech Connect (OSTI)

This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical, and thermal conductivities were obtained in the ab initio calculation which is based on the quantum molecular dynamics, density functional theory, and the Kubo-Greenwood formula. Then the semiempirical approximation was constructed based on the results of our simulation. This approximation yields the dependences ?{sub 1{sub D{sub C}}}?1/T{sub i}{sup 0.25} and K?T{sub e}/T{sub i}{sup 0.25} for the static electrical conductivity and thermal conductivity, respectively, for liquid aluminum at ??=?2.70?g/cm{sup 3}, 3?kK???T{sub i}???T{sub e}???20?kK. Our results are well described by the Drude model with the effective relaxation time ??T{sub i}{sup ?0.25}. We have considered a number of other models for the static electrical and thermal conductivities of aluminum, they are all reduced in the low-temperature limit to the Drude model with different expressions for the relaxation time ?. Our results are not consistent with the models in which ??T{sub i}{sup ?1} and support the models which use the expressions with the slower decrease of the relaxation time.

Knyazev, D. V. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg. 2, Moscow 125412 (Russian Federation); Moscow Institute of Physics and Technology (State University), Institutskiy per. 9, Dolgoprudny, Moscow Region 141700 (Russian Federation); State Scientific Center of the Russian FederationInstitute for Theoretical and Experimental Physics of National Research Centre Kurchatov Institute, Bolshaya Cheremushkinskaya 25, 117218 Moscow (Russian Federation); Levashov, P. R. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg. 2, Moscow 125412 (Russian Federation); Tomsk State University, Lenin Prospekt 36, Tomsk 634050 (Russian Federation)

2014-07-15T23:59:59.000Z

432

Growth mechanism of atomic layer deposition of zinc oxide: A density functional theory approach  

SciTech Connect (OSTI)

Atomic layer deposition of zinc oxide (ZnO) using diethylzinc (DEZ) and water is studied using density functional theory. The reaction pathways between the precursors and ZnO surface sites are discussed. Both reactions proceed by the formation of intermediate complexes on the surface. The Gibbs free energy of the formation of these complexes is positive at temperatures above ?120?C and ?200?C for DEZ and water half-reactions, respectively. Spectroscopic ellipsometry results show that the growth per cycle changes at approximately the same temperatures.

Afshar, Amir; Cadien, Kenneth C., E-mail: kcadien@ualberta.ca [Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 2V4 (Canada)

2013-12-16T23:59:59.000Z

433

Relativistic and ponderomotive self-focusing of a laser beam in a radially inhomogeneous plasma. I. Paraxial approximation  

SciTech Connect (OSTI)

The propagation of a high-irradiance laser beam in a plasma whose optical index depends nonlinearly on the light intensity is investigated through both theoretical and numerical analyses. The nonlinear effects examined herein are the relativistic decrease of the plasma frequency and the ponderomotive expelling of the electrons. This paper is devoted to focusing and defocusing effects of a beam assumed to remain cylindrical and for a plasma supposed homogeneous along the propagation direction but radially inhomogeneous with a parabolic density profile. A two-parameter perturbation expansion is used; these two parameters, assumed small with respect to unity, are the ratio of the laser wavelength to the radial electric-field gradient length and the ratio of the plasma frequency to the laser frequency. The laser field is described in the context of a time envelope and spatial paraxial approximations. An analytical expression is provided for the critical beam power beyond which self-focusing appears; it depends strongly on the plasma inhomogeneity and suggests the plasma density tailoring in order to lower this critical power. The beam energy radius evolution is obtained as a function of the propagation distance by numerically solving the paraxial equation given by the two-parameter expansion. The relativistic mass variation is shown to dominate the ponderomotive effect. For strong laser fields, self-focusing saturates due to corrections of fourth order in the electric field involved by both contributions.

Brandi, H.S.; Manus, C.; Mainfray, G. (Service des Photons, Atomes et Molecules, Centre d' Etudes de Saclay, Bat. 522, 91191 Gif-sur-Yvette Cedex (France)); Lehner, T. (Laboratoire PMI, Ecole Polytechnique, 91128 Palaiseau (France)); Bonnaud, G. (Commissariat a l'Energie Atomique, Centre d'Etudes de Limeil-Valenton, 94195 Villeneuve-St-Georges (France))

1993-10-01T23:59:59.000Z

434

Computation of the current density in nonlinear materials subjected to large current pulses  

SciTech Connect (OSTI)

The finite element method and the finite difference method are used to calculate the current distribution in two nonlinear conductors. The first conductor is a small ferromagnetic wire subjected to a current pulse that rises to 10,000 Amperes in 10 microseconds. Results from the transient thermal and transient magnetic solvers of the finite element code FLUX2D are used to compute the current density in the wire. The second conductor is a metal oxide varistor. Maxwell's equations, Ohm's law and the varistor relation for the resistivity and the current density of {rho} = {alpha}j{sup {minus}{beta}} are used to derive a nonlinear differential equation. The solutions of the differential equation are obtained by a finite difference approximation and a shooting method. The behavior predicted by these calculations is in agreement with experiments. 9 refs., 6 figs.

Hodgdon, M.L.; Hixson, R.S.; Parsons, W.M.

1990-01-01T23:59:59.000Z

435

Oblique interactions of dust density waves  

SciTech Connect (OSTI)

Self-excited dust density waves (DDWs) are studied in a striped electrode device. In addition to the usual perpendicularly (with respect to the electrode) propagating DDWs, which have been frequently observed in dusty plasma experiments on the ground, a low-frequency oblique mode is also observed. This low-frequency oblique DDW has a frequency much lower than the dust plasma frequency and its spontaneous excitation is observed even with a very low dust density. It is found that the low-frequency oblique mode can exist either separately or together with the usual perpendicular mode. In the latter case, a new mode arises as a result of the interactions between the perpendicular and the oblique modes. The experiments show that these three modes satisfy the wave coupling conditions in both the frequencies and the wave-vectors.

Wang, Zhelchui [Los Alamos National Laboratory; Li, Yang - Fang [MAX-PLANCK INSTITUTE; Hou, Lujing [MAX-PLANCK INSTITUTE; Jiang, Ke [MAX-PLANCK INSTITUTE; Wu, De - Jin [CHINA; Thomas, Hubertus M [MAX-PLANCK INSTITUTE; Morfill, Gregor E [MAX-PLANCK INSTITUTE

2010-01-01T23:59:59.000Z

436

Global coherence of dust density waves  

SciTech Connect (OSTI)

The coherence of self-excited three-dimensional dust density waves has been experimentally investigated by comparing global and local wave properties. For that purpose, three-dimensional dust clouds have been confined in a radio frequency plasma with thermophoretic levitation. Global wave properties have been measured from the line-of-sight integrated dust density obtained from homogenous light extinction measurements. Local wave properties have been obtained from thin, two-dimensional illuminated laser slices of the cloud. By correlating the simultaneous global and local wave properties, the spatial coherence of the waves has been determined. We find that linear waves with small amplitudes tend to be fragmented, featuring an incoherent wave field. Strongly non-linear waves with large amplitudes, however, feature a strong spatial coherence throughout the dust cloud, indicating a high level of synchronization.

Killer, Carsten; Melzer, Andr [Institut fr Physik, Ernst-Moritz-Arndt-Universitt Greifswald, 17489 Greifswald (Germany)

2014-06-15T23:59:59.000Z

437

Development of Silica Aerogel with Any Density  

E-Print Network [OSTI]

AbstractNew production methods of silica aerogel with high and low refractive indices have been developed. A very slow shrinkage of alcogel at room temperature has made possible producing aerogel with high refractive indices of up to 1.265 without cracks. Even higher refractive indices than 1.08, the transmission length of the aerogel obtained from this technique has been measured to be about 10 to 20 mm at 400 nm wave length. A mold made of alcogel which endures shrinkage in the supercritical drying process has provided aerogel with the extremely low density of 0.009g/cm 3, which corresponds to the refractive index of 1.002. We have succeeded producing aerogel with a wide range of densities. I.

M. Tabata; I. Adachi; T. Fukushima; H. Kawai; H. Kishimoto; A. Kuratani; H. Nakayama; S. Nishida; T. Noguchi; K. Okudaira; Y. Tajima; H. Yano; H. Yokogawa; H. Yoshida

438

DENSITY FUNCTIONAL THEORY OF NORMAL AND SUPERCONDUCTING ELECTRON LIQUIDS: EXPLICIT  

E-Print Network [OSTI]

DENSITY FUNCTIONAL THEORY OF NORMAL AND SUPERCONDUCTING ELECTRON LIQUIDS: EXPLICIT FUNCTIONALS VIA?th University Nathan, Queensland 4111, Australia Abstract The basic idea of density functional theory is to map potential which is a functional of the density. The central task of density functional theory is to #12;nd

Gross, E.K.U.

439

The 2dF Galaxy Redshift Survey: luminosity functions by density environment and galaxy type  

E-Print Network [OSTI]

We use the 2dF Galaxy Redshift Survey to measure the dependence of the bJ-band galaxy luminosity function on large-scale environment, defined by density contrast in spheres of radius 8h-1Mpc, and on spectral type, determined from principal component analysis. We find that the galaxy populations at both extremes of density differ significantly from that at the mean density. The population in voids is dominated by late types and shows, relative to the mean, a deficit of galaxies that becomes increasingly pronounced at magnitudes brighter than M_bJ-5log10h <-18.5. In contrast, cluster regions have a relative excess of very bright early-type galaxies with M_bJ-5log10h < -21. Differences in the mid to faint-end population between environments are significant: at M_bJ-5log10h=-18 early and late-type cluster galaxies show comparable abundances, whereas in voids the late types dominate by almost an order of magnitude. We find that the luminosity functions measured in all density environments, from voids to clusters, can be approximated by Schechter functions with parameters that vary smoothly with local density, but in a fashion which differs strikingly for early and late-type galaxies. These observed variations, combined with our finding that the faint-end slope of the overall luminosity function depends at most weakly on density environment, may prove to be a significant challenge for models of galaxy formation.

Darren J. Croton; Glennys R. Farrar; Peder Norberg; Matthew Colless; John A. Peacock; I. K. Baldry; C. M. Baugh; J. Bland-Hawthorn; T. Bridges; R. Cannon; S. Cole; C. Collins; W. Couch; G. Dalton; R. De Propris; S. P. Driver; G. Efstathiou; R. S. Ellis; C. S. Frenk; K. Glazebrook; C. Jackson; O. Lahav; I. Lewis; S. Lumsden; S. Maddox; D. Madgwick; B. A. Peterson; W. Sutherland; K. Taylor

2005-02-08T23:59:59.000Z

440

Energy-momentum Density of Gravitational Waves  

E-Print Network [OSTI]

In this paper, we elaborate the problem of energy-momentum in general relativity by energy-momentum prescriptions theory. Our aim is to calculate energy and momentum densities for the general form of gravitational waves. In this connection, we have extended the previous works by using the prescriptions of Bergmann and Tolman. It is shown that they are finite and reasonable. In addition, using Tolman prescription, exactly, leads to same results that have been obtained by Einstein and Papapetrou prescriptions.

Amir M. Abbassi; Saeed Mirshekari

2014-11-29T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Mapping densities in a noisy state space  

E-Print Network [OSTI]

Weak noise smooths out fractals in a chaotic state space and introduces a maximum attainable resolution to its structure. The balance of noise and deterministic stretching/contraction in each neighborhood introduces local invariants of the dynamics that can be used to partition the state space. We study the local discrete-time evolution of a density in a two-dimensional hyperbolic state space, and use the asymptotic eigenfunctions for the noisy dynamics to formulate a new state space partition algorithm.

Domenico Lippolis

2013-03-05T23:59:59.000Z

442

Density functional theory for colloidal mixtures of hard platelets, rods, and spheres  

E-Print Network [OSTI]

A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are characteristic for each species are given and it is shown how convolutions of pairs of weight functions recover each Mayer bond of the ternary mixture and hence ensure the correct second virial expansion of the excess free energy functional. The case of sphere-platelet overlap relies on the same approximation as does Rosenfeld's functional for strictly two-dimensional hard disks. We explicitly control contributions to the excess free energy that are of third order in density. Analytic expressions relevant for the application of the theory to states with planar translational and cylindrical rotational symmetry, e.g. to describe behavior at planar smooth walls, are given. For binary sphere-platelet mixtures, in the appropriate limit of small platelet densities, the theory differs from that used in a recent treatment [L. Harnau and S. Dietrich, Phys. Rev. E 71, 011504 (2004)]. As a test case of our approach we consider the isotropic-nematic bulk transition of pure hard platelets, which we find to be weakly first order, with values for the coexistence densities and the nematic order parameter that compare well with simulation results.

Ansgar Esztermann; Hendrik Reich; Matthias Schmidt

2005-11-18T23:59:59.000Z

443

Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density functional theory  

E-Print Network [OSTI]

We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive-definite pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio L = 0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.

Christos N. Likos; Bianca M. Mladek; Dieter Gottwald; Gerhard Kahl

2007-02-22T23:59:59.000Z

444

Correlated density-dependent chiral forces for infinite matter calculations within the Green's function approach  

E-Print Network [OSTI]

The properties of symmetric nuclear and pure neutron matter are investigated within an extended self-consistent Green's function method that includes the effects of three-body forces. We use the ladder approximation for the study of infinite nuclear matter and incorporate the three-body interaction by means of a density-dependent two-body force. This force is obtained via a correlated average over the third particle, with an in-medium propagator consistent with the many-body calculation we perform. We analyze different prescriptions in the construction of the average and conclude that correlations provide small modifications at the level of the density-dependent force. Microscopic as well as bulk properties are studied, focusing on the changes introduced by the density dependent two-body force. The total energy of the system is obtained by means of a modified Galitskii-Migdal-Koltun sum rule. Our results validate previously used uncorrelated averages and extend the availability of chirally motivated forces to a larger density regime.

Arianna Carbone; Arnau Rios; Artur Polls

2014-11-19T23:59:59.000Z

445

High Energy Density Utracapacitors: Low-Cost, High Energy and Power Density, Nanotube-Enhanced Ultracapacitors  

SciTech Connect (OSTI)

Broad Funding Opportunity Announcement Project: FastCAP is improving the performance of an ultracapacitora battery-like electronic device that can complement, and possibly even replace, an HEV or EV battery pack. Ultracapacitors have many advantages over conventional batteries, including long lifespans (over 1 million cycles, as compared to 10,000 for conventional batteries) and better durability. Ultracapacitors also charge more quickly than conventional batteries, and they release energy more quickly. However, ultracapacitors have fallen short of batteries in one key metric: energy densityhigh energy density means more energy storage. FastCAP is redesigning the ultracapacitors internal structure to increase its energy density. Ultracapacitors traditionally use electrodes made of irregularly shaped, porous carbon. FastCAPs ultracapacitors are made of tiny, aligned carbon nanotubes. The nanotubes provide a regular path for ions moving in and out of the ultracapacitors electrode, increasing the overall efficiency and energy density of the device.

None

2010-04-01T23:59:59.000Z

446

Low-lying dipole response in the stable {sup 40,48}Ca nuclei within the second random-phase approximation  

SciTech Connect (OSTI)

The low-lying dipole strength distributions of {sup 40}CaCa and {sup 48}Ca, in the energy region between 5 and 10 MeV, are studied within the second random phase approximation (RPA) with Skyrme interaction. Standard RPA models do not usually predict any presence of strength in this energy region, while experimentally a significant amount of strength is found. The inclusion of the 2 particle -2 hole configurations allows to obtain a description in a rather good agreement with the experimental data. The properties of the most collective state are analyzed in terms of its 1 particle -1 hole nature and its transition densities.

Gambacurta, D.; Grasso, M.; Catara, F. [GANIL,CEA/DSM-CNRS/IN2P3, Caen (France); Institut de Physique Nucleaire, Universite Paris-Sud, IN2P3-CNRS, F-91406 Orsay Cedex (France); Dipartimento di Fisica e Astronomia dell'Universita di and INFN Catania (Italy)

2012-10-20T23:59:59.000Z

447

A quasi-Gaussian approximation for the probability distribution of correlation functions  

E-Print Network [OSTI]

Context. Whenever correlation functions are used for inference about cosmological parameters in the context of a Bayesian analysis, the likelihood function of correlation functions needs to be known. Usually, it is approximated as a multivariate Gaussian, though this is not necessarily a good approximation. Aims. We show how to calculate a better approximation for the probability distribution of correlation functions, which we call "quasi-Gaussian". Methods. Using the exact univariate PDF as well as constraints on correlation functions previously derived, we transform the correlation functions to an unconstrained variable for which the Gaussian approximation is well justified. From this Gaussian in the transformed space, we obtain the quasi-Gaussian PDF. The two approximations for the probability distributions are compared to the "true" distribution as obtained from simulations. Additionally, we test how the new approximation performs when used as likelihood in a toy-model Bayesian analysis. Results. The quas...

Wilking, Philipp

2013-01-01T23:59:59.000Z

448

A complete analytic inversion of supernova lines in the Sobolev approximation  

E-Print Network [OSTI]

D . & Branch, D . 1990, in Supernovae, ed. J . C . Wheeler &radia tive transfer supernovae Lawrence Berkeley Nationalgradients, such as supernovae. The Sobolev approximation has

Kasen, Daniel; Branch, David; Baron, E.; Jeffery, David

2001-01-01T23:59:59.000Z

449

E-Print Network 3.0 - approximation Sample Search Results  

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

Irvine Collection: Mathematics ; Computer Technologies and Information Sciences 14 A MATLAB implementation for best approximation of two-term log-sum-exp function Summary: A...

450

E-Print Network 3.0 - approximately massless bound Sample Search...  

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

Company Summary: and of their supersymmetric partners are reliably calculated in the tree approximation in the effective low energy theory... . At this point, a judicious...

451

E-Print Network 3.0 - approximative neutrino transport Sample...  

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

neutrino transport Page: << < 1 2 3 4 5 > >> 1 Solar Neutrinos: Solved and Unsolved Problems John N. Bahcall Summary: neutrino emission by its approximate dependence upon the...

452

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

E-Print Network [OSTI]

??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 (more)

Cheon, Sooyoung

2007-01-01T23:59:59.000Z

453

An optimum approximation of n-point correlation functions of random heterogeneous material systems  

SciTech Connect (OSTI)

An approximate solution for n-point correlation functions is developed in this study. In the approximate solution, weight functions are used to connect subsets of (n-1)-point correlation functions to estimate the full set of n-point correlation functions. In previous related studies, simple weight functions were introduced for the approximation of three and four-point correlation functions. In this work, the general framework of the weight functions is extended and derived to achieve optimum accuracy for approximate n-point correlation functions. Such approximation can be utilized to construct global n-point correlation functions for a system when there exist limited information about these functions in a subset of space. To verify its accuracy, the new formulation is used to approximate numerically three-point correlation functions from the set of two-point functions directly evaluated from a virtually generated isotropic heterogeneous microstructure representing a particulate composite system. Similarly, three-point functions are approximated for an anisotropic glass fiber/epoxy composite system and compared to their corresponding reference values calculated from an experimental dataset acquired by computational tomography. Results from both virtual and experimental studies confirm the accuracy of the new approximation. The new formulation can be utilized to attain a more accurate approximation to global n-point correlation functions for heterogeneous material systems with a hierarchy of length scales.

Baniassadi, M., E-mail: m.baniassadi@ut.ac.ir [School of Mechanical Engineering, College of Engineering, University of Tehran, P.O. Box 11155-4563, Tehran (Iran, Islamic Republic of); University of Strasbourg, ICube/CNRS, 2 Rue Boussingault, 67000 Strasbourg (France); Safdari, M.; Geubelle, P. H. [Aerospace Engineering Department, University of Illinois, 104 S Wright St., Urbana, Illinois 61801 (United States)] [Aerospace Engineering Department, University of Illinois, 104 S Wright St., Urbana, Illinois 61801 (United States); Garmestani, H. [School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive N.W., Atlanta, Georgia 30332-0245 (United States)] [School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive N.W., Atlanta, Georgia 30332-0245 (United States); Ahzi, S. [University of Strasbourg, ICube/CNRS, 2 Rue Boussingault, 67000 Strasbourg (France) [University of Strasbourg, ICube/CNRS, 2 Rue Boussingault, 67000 Strasbourg (France); School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive N.W., Atlanta, Georgia 30332-0245 (United States); Remond, Y. [University of Strasbourg, ICube/CNRS, 2 Rue Boussingault, 67000 Strasbourg (France)] [University of Strasbourg, ICube/CNRS, 2 Rue Boussingault, 67000 Strasbourg (France)

2014-02-21T23:59:59.000Z

454

E-Print Network 3.0 - approximate matrix decompositions Sample...  

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

for: approximate matrix decompositions Page: << < 1 2 3 4 5 > >> 1 Predictive low-rank decomposition for kernel Francis Bach Summary: problems General purpose matrix...

455

E-Print Network 3.0 - approximate pseudo-maximum likelihood Sample...  

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

et al., 2004), and quasi-likelihood (Hjort... the adjusted composite likelihood ratio statistic W W with an approximate 2 q distribution, where denotes... . (2004) further...

456

E-Print Network 3.0 - approximate dynamic programming Sample...  

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

dynamic programming Search Powered by Explorit Topic List Advanced Search Sample search results for: approximate dynamic programming Page: << < 1 2 3 4 5 > >> 1 :'...

457

E-Print Network 3.0 - accurate two-phase approximate Sample Search...  

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

of British Columbia Collection: Mathematics 15 Proceedings of FEDSM2005 2005 ASME Fluids Engineering Summer Conference Summary: , the two phase flow can be approximately...

458

E-Print Network 3.0 - approximate hierarchical methods Sample...  

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

34 Infinite Hidden Markov Models via the Hierarchical Dirichlet Process Matthew J. Beal (presenting author) beal@cs.toronto.edu Summary: a heuristic approximation to Gibbs...

459

A measurement of the cosmological mass density from clustering in the 2dF Galaxy Redshift Survey  

E-Print Network [OSTI]

The large-scale structure in the distribution of galaxies is thought to arise from the gravitational instability of small fluctuations in the initial density field of the universe. A key test of this hypothesis is that superclusters of galaxies in the process of formation should generate systematic infall of other galaxies. This would be evident in the pattern of recessional velocities, causing an anisotropy in the inferred spatial clustering of galaxies. Here we report a precise measurement of this clustering, using the redshifts of more than 141,000 galaxies from the two-degree-field galaxy redshift survey. We determine the parameter beta = Omega^{0.6}/b = 0.43 +- 0.07, where Omega is the total mass-density parameter and b is a measure of the `bias' of the luminous galaxies in the survey. Combined with the anisotropy of the cosmic microwave background, our results favour a low-density universe with Omega approximately 0.3.

J. A. Peacock; S. Cole; P. Norberg; C. M. Baugh; J. Bland-Hawthorn; T. Bridges; R. D. Cannon; M. Colless; C. Collins; W. Couch; G. Dalton; K. Deeley; R. De Propris; S. P. Driver; G. Efstathiou; R. S. Ellis; C. S. Frenk; K. Glazebrook; C. Jackson; O. Lahav; I. Lewis; S. Lumsden; S. Maddox; W. J. Percival; B. A. Peterson; I. Price; W. Sutherland; K. Taylor

2001-03-09T23:59:59.000Z

460

Method of high-density foil fabrication  

DOE Patents [OSTI]

A method for preparing flat foils having a high density includes the steps of mixing a powdered material with a binder to form a green sheet. The green sheet is exposed to a high intensity radiative source adapted to emit radiation of wavelengths corresponding to an absorption spectrum of the powdered material. The surface of the green sheet is heated while a lower sub-surface temperature is maintained. An apparatus for preparing a foil from a green sheet using a radiation source is also disclosed.

Blue, Craig A.; Sikka, Vinod K.; Ohriner, Evan K.

2003-12-16T23:59:59.000Z

Note: This page contains sample records for the topic "greatest density approximately" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Nuclear Energy Density Optimization: UNEDF2  

E-Print Network [OSTI]

The parameters of the UNEDF2 nuclear energy density functional (EDF) model were obtained in an optimization to experimental data consisting of nuclear binding energies, proton radii, odd-even mass staggering data, fission-isomer excitation energies, and single particle energies. In addition to parameter optimization, sensitivity analysis was done to obtain parameter uncertainties and correlations. The resulting UNEDF2 is an all-around EDF. However, the sensitivity analysis also demonstrated that the limits of current Skyrme-like EDFs have been reached and that novel approaches are called for.

M. Kortelainen; J. McDonnell; W. Nazarewicz; E. Olsen; P. -G. Reinhard; J. Sarich; N. Schunck; S. M. Wild; D. Davesne; J. Erler; A. Pastore

2014-10-30T23:59:59.000Z

462

Low density inorganic foams fabricated using microwaves  

SciTech Connect (OSTI)

The objective of our work was to determine if high temperature foams could be made using microwave heating; and if so, to investigate some of their properties. Several foams were made and their compressive strengths, tensile strengths and densities were determined. Foams were made of glass, metal-glass, glass-fiber, metal-glass-fiber, and fly ash. The microwave source used was a Litton model 1521 microwave oven which operated at 2.45 GHz and had an output of 700 watts.

Meek, T.T.; Blake, R.D.; Gregory, T.G.

1985-01-01T23:59:59.000Z

463

Symmetry energy in nuclear density functional theory  

E-Print Network [OSTI]

The nuclear symmetry energy represents a response to the neutron-proton asymmetry. In this survey we discuss various aspects of symmetry energy in the framework of nuclear density functional theory, considering both non-relativistic and relativistic self-consistent mean-field realizations side-by-side. Key observables pertaining to bulk nucleonic matter and finite nuclei are reviewed. Constraints on the symmetry energy and correlations between observables and symmetry-energy parameters, using statistical covariance analysis, are investigated. Perspectives for future work are outlined in the context of ongoing experimental efforts.

W. Nazarewicz; P. -G. Reinhard; W. Satula; D. Vretenar

2013-07-22T23:59:59.000Z

464

ARM - Lesson Plans: Air Density and Temperature  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsruc Documentation RUC : XDCResearch Related InformationAcid Rain Outreach Home Room NewsDensity and

465

Bonding Low-density Nanoporous Metal Foams Using Sputtered Solder  

SciTech Connect (OSTI)

A method has been developed for bonding low-density nanoporous metal foam components to a substrate using solder that is sputtered onto the surfaces. Metal foams have unusual properties that make them excellent choices for many applications, and as technologies for processing these materials are evolving, their use in industry is increasing dramatically. Metal foams are lightweight and have advantageous dynamic properties, which make them excellent choices for many structural applications. They also provide good acoustic damping, low thermal conductivity, and excellent energy absorption characteristics. Therefore, these materials are commonly used in the automotive, aerospace, construction, and biomedical industries. The synthesis of nanoporous metal foams with a cell size of less then 1 {micro}m is an emerging technology that is expected to lead to widespread application of metal foams in microdevices, such as sensors and actuators. One of the challenges to manufacturing components from metal foams is that they can be difficult to attach to other structures without degrading their properties. For example, traditional liquid adhesives cannot be used because they are absorbed into foams. The problem of bonding or joining can be particularly difficult for small-scale devices made from nanoporous foam, due to the requirement for a thin bond layer. The current study addresses this problem and develops a method of soldering a nanoporous metal foam to a substrate with a bond thickness of less than 2 {micro}m. There are many applications that require micro-scale metal foams precisely bonded to substrates. This study was motivated by a physics experiment that used a laser to drive a shock wave through an aluminum foil and into a copper foam, in order to determine the speed of the shock in the copper foam. To avoid disturbing the shock, the interface between the copper foam and the aluminum substrate had to be as thin as possible. There are many other applications that could benefit from the bonding technology developed in this study, such as small-scale lightweight structural members, high-strength thermal insulating layers for electronics, and micro-scale mechanical dampers, to name but a few. Each of these applications requires one or more small metal foam components precisely bonded to a substrate. Several methods for bonding metal foam components have been developed by previous researchers. Macroscopic metal foam parts have been successfully bonded by laser welding to create T-sections and butt joints. Ultrasonic welding has been used to join aluminum sheet metal to aluminum foam for structural applications. These methods work well for bonding large foam components, but reducing these methods to a smaller length scale would be challenging. One method that has shown great potential for bonding layers of metal foams to substrates is a brazing process that uses a sputter-deposited interface material. Shirzadi et al.[9] have demonstrated bonds between stainless steel foam and a stainless steel substrate using a layer of copper-titanium filler metal that is sputtered onto the interface surfaces. The foam pieces that they bonded were approximately 10 mm in diameter and 10 mm thick with a cell size of approximately 200 {micro}m. After depositing the filler material, pressing the materials together, and heating them with an induction heater, bonds were achieved without causing significant damage to the foam. The current study also uses a sputter-deposited interface material to bond foam to a substrate. However, in contrast to previous work, the current study examines bonding microscale pieces of fragile nanoporous metal foam. In this study, a method is developed to bond a thin sheet of fragile, low-density nanoporous copper foam to an aluminum foil substrate of thickness 40 {micro}m. By sputter depositing an indium-silver alloy onto the foam and the substrate, a solder joint with a thickness of less than 2 {micro}m was achieved.

Bono, M; Cervantes, O; Akaba, C; Hamza, A; Foreman, R; Teslich, N

2007-08-21T23:59:59.000Z

466

The density of states approach for the simulation of finite density quantum field theories  

E-Print Network [OSTI]

Finite density quantum field theories have evaded first principle Monte-Carlo simulations due to the notorious sign-problem. The partition function of such theories appears as the Fourier transform of the generalised density-of-states, which is the probability distribution of the imaginary part of the action. With the advent of Wang-Landau type simulation techniques and recent advances, the density-of-states can be calculated over many hundreds of orders of magnitude. Current research addresses the question whether the achieved precision is high enough to reliably extract the finite density partition function, which is exponentially suppressed with the volume. In my talk, I review the state-of-play for the high precision calculations of the density-of-states as well as the recent progress for obtaining reliable results from highly oscillating integrals. I will review recent progress for the $Z_3$ quantum field theory for which results can be obtained from the simulation of the dual theory, which appears to free of a sign problem.

K. Langfeld; B. Lucini; A. Rago; R. Pellegrini; L. Bongiovanni

2015-03-02T23:59:59.000Z

467

Assessment of the accuracy of DFT (Density Functional Theory) for the photochromic behavior of dihydroazulene (DHA)  

E-Print Network [OSTI]

Efficient utilization of the sun as a renewable and clean energy source is one of the greatest goals and challenges of this century due to the increasing demand for energy and its environmental impact. Photoactive molecules ...

Ramachandran, Arathi

2012-01-01T23:59:59.000Z

468

Approximation of lateral distribution of atmospheric Cherenkov light at different observation levels for different primary particles. Applications for cosmic ray studies  

E-Print Network [OSTI]

This work summarizes the results presented at 29th International Cosmic Ray Conference in Pune India. Generally the aim of this work is to obtain the lateral distribution of the atmospheric Cherenkov light in extensive air showers produced by different primary particles in wide energy range and at several observation levels and to fit the obtained lateral distributions. Using one large detector and partially modified CORSIKA code version are obtained the lateral distributions of Cherenkov light flux densities at several observation levels for different particle primaries precisely at 536 g/cm2 Chacaltaya, 700 g/cm2 Moussala and 875 g/cm2 Kartalska field observation levels for hadronic primaries and gamma quanta in the energy range 1011 eV-1016 eV. On the basis of the solution of over-determined inverse problem the approximation of these distributions is obtained. The same model function for all the primaries is used and for the different observation levels. The different model parameters for the different primaries and levels are obtained. The approximations are compared with polynomial approximation obtained with different method. Both approximations are used for detector efficiency estimation for the different experiments in preparation and estimation of the accuracy of the reconstruction techniques. At the same time inclined showers up to 30 degrees zenith angle are studied at Chacaltaya observation level. The obtained lateral distributions of vertical showers are compared with vertical showers model and the previously obtained approximation. This permits to adjust the reconstruction strategy and to study the model parameters behavior.

Alexander Mishev; Strashimir Mavrodiev; Jordan Stamenov

2005-11-30T23:59:59.000Z

469

Covariant density functional theory for antimagnetic rotation  

E-Print Network [OSTI]

Following the previous letter on the first microscopic description of the antimagnetic rotation (AMR) in 105Cd, a systematic investigation and detailed analysis for the AMR band in the frame-work of tilted axis cranking (TAC) model based on covariant density functional theory are carried out. After performing the microscopic and self-consistentTAC calculations with an given density functional, the configuration for the observed AMR band in 105Cd is obtained from the single-particle Routhians. With the configuration thus obtained, the tilt angle for a given rotational frequency is determined self-consistently by minimizing the total Routhian with respect to the tilt angle. In such a way, the energy spectrum, total angular momenta, kinetic and dynamic moments of inertia, and the B(E2) values for the AMR band in 105Cd are calculated. Good agreement with the data is found. By investigating microscopically the contributions from neutrons and protons to the total angular momentum, the "two-shears-like" mechanism in the AMR band is clearly illus-trated. Finally, the currents leading to time-odd mean fields in the Dirac equation are presented and discussed in detail. It is found that they are essentially determined by the valence particles and/or holes. Their spatial distribution and size depend onthe specific single-particle orbitals and the rotational frequency.

P. W. Zhao; J. Peng; H. Z. Liang; P. Ring; J. Meng

2012-05-04T23:59:59.000Z

470

Longitudinal density monitor for the LHC  

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

The longitudinal density monitor (LDM) is primarily intended for the measurement of the particle population in nominally empty rf buckets. These so-called satellite or ghost bunches can cause problems for machine protection as well as influencing the luminosity calibration of the LHC. The high dynamic range of the system allows measurement of ghost bunches with as little as 0.01% of the main bunch population at the same time as characterization of the main bunches. The LDM is a single-photon counting system using visible synchrotron light. The photon detector is a silicon avalanche photodiode operated in Geiger mode, which allows the longitudinal distribution of the LHC beams to be measured with a resolution of 90 ps. Results from the LDM are presented, including a proposed method for constructing a 3-dimensional beam density map by scanning the LDM sensor in the transverse plane. In addition, we present a scheme to improve the sensitivity of the system by using an optical switching technique.

Jeff, A.; Andersen, M.; Boccardi, A.; Bozyigit, S.; Bravin, E.; Lefevre, T.; Rabiller, A.; Roncarolo, F.; Welsch, C. P.; Fisher, A. S.

2012-03-01T23:59:59.000Z

471

Convex inner approximations of nonconvex semialgebraic sets applied to fixed-order controller  

E-Print Network [OSTI]

conditions, see also [9]. Convex polytopic inner approximations were also obtained in [16], for discrete-time stability, using reflection coefficients. Convex inner approximations make it possible to design stabiliz- ing controllers with the help of convex optimization techniques, at the price of loosing optimality w

Boyer, Edmond

472

A Time--Dependent Born--Oppenheimer Approximation with Exponentially Small Error Estimates  

E-Print Network [OSTI]

A Time--Dependent Born--Oppenheimer Approximation with Exponentially Small Error Estimates George A accurate time--dependent Born-- Oppenheimer approximation for molecular quantum mechanics. We study is the usual Born--Oppenheimer expansion parameter ffl, where ffl 4 is the ratio of the electron mass divided

473

The AC Stark E#ect, Time--Dependent Born--Oppenheimer Approximation, and  

E-Print Network [OSTI]

The AC Stark E#ect, Time--Dependent Born--Oppenheimer Approximation, and Franck--Condon Factors by a classical oscillatory electric field, and we employ the Born--Oppenheimer approximation for the molecule. We-- Condon factors that we compute explicitly to leading order in the Born--Oppenheimer parameter. We also

Rousse, Vidian

474

A Time--Independent Born--Oppenheimer Approximation with Exponentially Accurate Error Estimates  

E-Print Network [OSTI]

A Time--Independent Born--Oppenheimer Approximation with Exponentially Accurate Error Estimates, we construct quasimodes that are exponentially accurate in the square of the Born--Oppenheimer that governs the approximation is the usual Born--Oppenheimer parameter #, where # 4 is the electron mass

475

Green's function approximation from cross-correlations of 20100 Hz noise during a tropical storm  

E-Print Network [OSTI]

Green's function approximation from cross-correlations of 20­100 Hz noise during a tropical storm Approximation of Green's functions through cross-correlation of acoustic signals in the ocean, a method referred-bottom-reflected interarray hydrophone travel times. The extracted Green's function depends on the propagating noise

Gerstoft, Peter

476

Gaussian approximation for finitely extensible bead-spring chains with hydrodynamic interaction  

E-Print Network [OSTI]

The Gaussian Approximation, proposed originally by Ottinger [J. Chem. Phys., 90 (1) : 463-473, 1989] to account for the influence of fluctuations in hydrodynamic interactions in Rouse chains, is adapted here to derive a new mean-field approximation for the FENE spring force. This "FENE-PG" force law approximately accounts for spring-force fluctuations, which are neglected in the widely used FENE-P approximation. The Gaussian Approximation for hydrodynamic interactions is combined with the FENE-P and FENE-PG spring force approximations to obtain approximate models for finitely-extensible bead-spring chains with hydrodynamic interactions. The closed set of ODE's governing the evolution of the second-moments of the configurational probability distribution in the approximate models are used to generate predictions of rheological properties in steady and unsteady shear and uniaxial extensional flows, which are found to be in good agreement with the exact results obtained with Brownian dynamics simulations. In particular, predictions of coil-stretch hysteresis are in quantitative agreement with simulations' results. Additional simplifying diagonalization-of-normal-modes assumptions are found to lead to considerable savings in computation time, without significant loss in accuracy.

R. Prabhakar; J. Ravi Prakash

2006-02-07T23:59:59.000Z

477

Adiabatic approximation, Gell-Mann and Low theorem and degeneracies: A pedagogical example  

E-Print Network [OSTI]

Adiabatic approximation, Gell-Mann and Low theorem and degeneracies: A pedagogical example if the evolution operator has no limit for adiabatic switchings, the Gell-Mann and Low formula allows to follow approximation (obtained by two different limiting procedures) is either useless or wrong, and the Gell

Paris-Sud XI, Université de

478

HYDRODYNAMIC LIMITS FOR KINETIC EQUATIONS AND THE DIFFUSIVE APPROXIMATION OF RADIATIVE  

E-Print Network [OSTI]

HYDRODYNAMIC LIMITS FOR KINETIC EQUATIONS AND THE DIFFUSIVE APPROXIMATION OF RADIATIVE TRANSPORT . The radiative transport equations, satisfied by the Wigner function for random acoustic waves, present#usive approximation of the radiative transport equation. 1. Introduction We consider a class of kinetic models

Tzavaras, Athanasios E.

479

On Computation of Approximate Joint Block-Diagonalization using Ordinary AJD  

E-Print Network [OSTI]

On Computation of Approximate Joint Block-Diagonalization using Ordinary AJD Petr Tichavský 1 2, 461 17 Liberec, Czech Republic Abstract. Approximate joint block diagonalization (AJBD) of a set, we prove that when the set is exactly jointly block-diagonalizable, perfect block

Yeredor, Arie

480

24 IEEE TRANSACTIONS ON NEURAL NETWORKS, VOL. 16, NO. 1, JANUARY 2005 Smooth Function Approximation Using  

E-Print Network [OSTI]

, have become standard tools in regression and signal analysis involving input spaces with up to three di dimensional spaces [7]. For example, the majority of spline-based solutions for multivariate approximation- mensions [3]­[6]. However, much of univariate approximation theory does not generalize well to higher

Ferrari, Silvia

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481

Validation of the correctness of the Hald approximation in assessing tolerance  

SciTech Connect (OSTI)

An analysis was performed of the correctness of employing the approximate formula which is widely used when assessing tolerances in the results of regression analysis. The correctness of approximation with the frequently used ratio between the probability and significance level equal to 95/95 is demonstrated. Conditions of application of the formula under stricter requirements, for example, 99/99, are formulated.

Gurevich, M. I., E-mail: gur.m@mail.ru; Kalugin, M. A.; Chukbar, B. K. [National Research Center Kurchatov Institute (Russian Federation)

2014-12-15T23:59:59.000Z

482

Fast Approximations for Sums of Distances, Clustering and the Fermat-Weber Problem 1  

E-Print Network [OSTI]

Fast Approximations for Sums of Distances, Clustering and the Fermat-Weber Problem 1 Prosenjit Bose) time deterministic and O(n) time randomized #15;-approximation algorithm for the so called Fermat-Weber numbers [1]. A famous problem related to the function w is the Fermat-Weber problem [4] which asks

Morin, Pat

483

Relaxations of Approximate Linear Programs for the Real Option Management of Commodity Storage  

E-Print Network [OSTI]

Relaxations of Approximate Linear Programs for the Real Option Management of Commodity Storage in practice. Focusing on commodity storage, we identify a deficiency of approximate linear programming, which their corresponding ALPs. Applied to existing natural gas storage instances, our ALP relaxations significantly

Sadeh, Norman M.

484

Approximation using scattered shifts of a multivariate Ronald DeVore and Amos Ron  

E-Print Network [OSTI]

Approximation using scattered shifts of a multivariate function # Ronald DeVore and Amos Ron February 17, 2008 Abstract The approximation of a general d­variate function f by the shifts #(· - #), # # # # R d , of a fixed function # occurs in many applications such as data fit­ ting, neural networks

Liblit, Ben

485

Approximate Hierarchies of Linear Control Systems Antoine Girard and George J. Pappas  

E-Print Network [OSTI]

. In Section II, we briefly present some existing results [11], [16] on abstraction using exact simulation to an approximate simulation relation. The main contributions of the paper are in Sections IV and V. In Section IV-- Recently, a hierarchical control approach based on the notion of approximate simulation relations has been

Pappas, George J.

486

APPROXIMATE HAMILTON DECOMPOSITIONS OF RANDOM FIACHRA KNOX, DANIELA KUHN AND DERYK OSTHUS  

E-Print Network [OSTI]

APPROXIMATE HAMILTON DECOMPOSITIONS OF RANDOM GRAPHS FIACHRA KNOX, DANIELA K¨UHN AND DERYK OSTHUS Abstract. We show that if pn log n the binomial random graph Gn,p has an approximate Hamilton decomposition. More precisely, we show that in this range Gn,p contains a set of edge-disjoint Hamilton cycles

Kühn, Daniela

487

A Union Bound Approximation for Rapid Performance Evaluation of Punctured Turbo Codes  

E-Print Network [OSTI]

A Union Bound Approximation for Rapid Performance Evaluation of Punctured Turbo Codes Ioannis a simple technique to approximate the performance union bound of a punctured turbo code. The bound to calculate the most significant terms of the transfer function of a turbo encoder. We demonstrate that

Cambridge, University of

488

Relativistic impulse-approximation calculation of p-bar-nucleus elastic scattering  

SciTech Connect (OSTI)

The first calculations of p-bar-nucleus elastic scattering using the relativistic impulse approximation are presented and compared with the recent 46.8-MeV p-bar-/sup 12/C elastic scattering data. The calculated cross sections agree well with the data. The differences between relativistic and nonrelativistic impulse approximation calculations using the same input are small.

Clark, B.C.; Hama, S.; McNeil, J.A.; Mercer, R.L.; Ray, L.; Serot, B.D.; Sparrow, D.A.; Stricker-Bauer, K.

1984-10-08T23:59:59.000Z

489

Semi-analytic approximations for production of atmospheric muons and neutrinos  

E-Print Network [OSTI]

Simple approximations for fluxes of atmospheric muons and muon neutrinos are developed which display explicitly how the fluxes depend on primary cosmic ray energy and on features of pion production. For energies of approximately 10 GeV and above the results are sufficiently accurate to calculate response functions and to use for estimates of systematic uncertainties.

Thomas K. Gaisser

2001-04-19T23:59:59.000Z

490

ROBUST VIDEO RESTORATION BY JOINT SPARSE AND LOW RANK MATRIX APPROXIMATION  

E-Print Network [OSTI]

ROBUST VIDEO RESTORATION BY JOINT SPARSE AND LOW RANK MATRIX APPROXIMATION HUI JI, SIBIN HUANG, ZUOWEI SHEN, AND YUHONG XU Abstract. This paper presents a new video restoration scheme based domain, we formulate the video restoration problem as a joint sparse and low-rank matrix approximation

Shen, Zuowei

491

Beam Propagation Method Using a [(p -1)/p] Pade Approximant of the Propagator  

E-Print Network [OSTI]

propagation method (BPM) is developed based on a direct approximation to the propagator using the [(p - 1)/p of the BPM. 1 Introduction The beam propagation method (BPM)1­4 is widely used in numerical simulation, the governing equation is a scalar Helmholtz equation. The BPM relies on approximating the Helmholtz equation

Lu, Ya Yan

492

Approximation Power of Re nable Vectors of Functions y Rong-Qing Jia and Qingtang Jiang  

E-Print Network [OSTI]

of functions in a compact form, which can be easily applied to concrete problems. Let IR denote the set of real ; : : : ; #30; r ) T be an r #2; 1 vector of compactly supported functions in L p (IR s ) (1 #20; p #20; 1;) and describe approximation schemes that achieve the optimal approximation order. We also give a self

Jiang, Qingtang

493

APPLICATION OF SYMBOLIC PIECEWISE AGGREGATE APPROXIMATION (PAA) ANALYSIS TO ECG SIGNALS  

E-Print Network [OSTI]

APPLICATION OF SYMBOLIC PIECEWISE AGGREGATE APPROXIMATION (PAA) ANALYSIS TO ECG SIGNALS Burcu) with Piecewise Aggregate Approximation (PAA). The same ECG series is symbolized first by PLA and then PAA in noise with PLA, whereas local features become clearer with PAA. However during the analyses of ECGs

Kumova, Bora

494

Conformal Higgs model: predicted dark energy density  

E-Print Network [OSTI]

Postulated universal Weyl conformal scaling symmetry provides an alternative to the $\\Lambda$CDM paradigm for cosmology. Recent applications to galactic rotation velocities, Hubble expansion, and a model of dark galactic halos explain qualitative phenomena and fit observed data without invoking dark matter. Significant revision of theory relevant to galactic collisions and clusters is implied, but not yet tested. Dark energy is found to be a consequence of conformal symmetry for the Higgs scalar field of electroweak physics. The present paper tests this implication. The conformal Higgs model acquires a gravitational effect described by a modified Friedmann cosmic evolution equation, shown to fit cosmological data going back to the cosmic microwave background epoch. The tachyonic mass parameter of the Higgs model becomes dark energy in the Friedmann equation. A dynamical model of this parameter, analogous to the Higgs mechanism for gauge boson mass, is derived and tested here. An approximate calculation yields a result consistent with the empirical magnitude inferred from Hubble expansion.

R. K. Nesbet

2014-11-03T23:59:59.000Z

495

Thermodynamics and Structural Properties of the High Density Gaussian Core Model  

E-Print Network [OSTI]

We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the freezing and melting temperatures obey the asymptotic relation, $\\log T_f$, $\\log T_m \\propto -\\rho^{2/3}$, where $\\rho$ is the number density, which is consistent with Stillinger's conjecture. Thermodynamic quantities such as the energy and pressure and the structural functions such as the static structure factor are also investigated in the fluid phase for a wide range of temperature above the phase boundary. We compare the numerical results with the prediction of the liquid theory with the random phase approximation (RPA). At high temperatures, the results are in almost perfect agreement with RPA for a wide range of density, as it has been already shown in the previous studies. In the low temperature regime close to the phase boundary line, although RPA fails to describe the structure factors and the radial distribution functions at the length scales of the interparticle distance, it successfully predicts their behaviors at shorter length scales. RPA also predicts thermodynamic quantities such as the energy, pressure, and the temperature at which the thermal expansion coefficient becomes negative, almost perfectly. Striking ability of RPA to predict thermodynamic quantities even at high densities and low temperatures is understood in terms of the decoupling of the length scales which dictate thermodynamic quantities from the interparticle distance which dominates the peak structures of the static structure factor due to the softness of the Gaussian core potential.

Atsushi Ikeda; Kunimasa Miyazaki

2011-07-20T23:59:59.000Z

496

Born-Oppenheimer approximation for open quantum systems within the quantum trajectory approach  

SciTech Connect (OSTI)

Using the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed to open quantum systems, where the open quantum system is described by a master equation in Lindblad form. The BO approximation is defined and the validity condition is derived. We find that the dissipation in fast variables improves the BO approximation, unlike the dissipation in slow variables. A detailed comparison is presented between this extension and our previous approximation based on the effective Hamiltonian approach [X. L. Huang and X. X. Yi, Phys. Rev. A 80, 032108 (2009)]. Several additional features and advantages are analyzed, which show that the two approximations are complementary to each other. Two examples are described to illustrate our method.

Huang, X. L.; Wu, S. L.; Wang, L. C.; Yi, X. X. [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)

2010-05-15T23:59:59.000Z

497

Born-Oppenheimer approximation for open quantum systems within the quantum trajectory approach  

E-Print Network [OSTI]

Based on the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed quantum system to open quantum system, where the open quantum system is described by a master equation in Lindblad form. The BO approximation is defined and the validity condition is derived. We find that the dissipation in fast variables benefits the BO approximation that is different from the dissipation in slow variables. A detailed comparison between this extension and our previous approximation (that is based on the effective Hamiltonian approach, see X. L. Huang and X. X. Yi, Phys. Rev. A 80, 032108 (2009)) is presented. Several new features and advantages are analyzed, which show that the two approximations are complementary to each other. Two examples are taken to illustrate our method.

X. L. Huang; S. L. Wu; L. C. Wang; X. X. Yi

2010-04-17T23:59:59.000Z

498

Charged-Particle Thermonuclear Reaction Rates: II. Tables and Graphs of Reaction Rates and Probability Density Functions  

E-Print Network [OSTI]

Numerical values of charged-particle thermonuclear reaction rates for nuclei in the A=14 to 40 region are tabulated. The results are obtained using a method, based on Monte Carlo techniques, that has been described in the preceding paper of this series (Paper I). We present a low rate, median rate and high rate which correspond to the 0.16, 0.50 and 0.84 quantiles, respectively, of the cumulative reaction rate distribution. The meaning of these quantities is in general different from the commonly reported, but statistically meaningless expressions, "lower limit", "nominal value" and "upper limit" of the total reaction rate. In addition, we approximate the Monte Carlo probability density function of the total reaction rate by a lognormal distribution and tabulate the lognormal parameters {\\mu} and {\\sigma} at each temperature. We also provide a quantitative measure (Anderson-Darling test statistic) for the reliability of the lognormal approximation. The user can implement the approximate lognormal reaction rate probability density functions directly in a stellar model code for studies of stellar energy generation and nucleosynthesis. For each reaction, the Monte Carlo reaction rate probability density functions, together with their lognormal approximations, are displayed graphically for selected temperatures in order to provide a visual impression. Our new reaction rates are appropriate for bare nuclei in the laboratory. The nuclear physics input used to derive our reaction rates is presented in the subsequent paper of this series (Paper III). In the fourth paper of this series (Paper IV) we compare our new reaction rates to previous results.

Christian Iliadis; Richard Longland; Art Champagne; Alain Coc; Ryan Fitzgerald

2010-04-23T23:59:59.000Z

499

High density Ru nanocrystal deposition for nonvolatile memory applications  

E-Print Network [OSTI]

High density Ru nanocrystal deposition for nonvolatile memory applications Damon B. Farmer School density optimizes the charge storing capability of the floating layer, while a high degree of size

500

Wood-Fiber/High-Density-Polyethylene Composites: Compounding Process  

E-Print Network [OSTI]

Wood-Fiber/High-Density-Polyethylene Composites: Compounding Process J. Z. Lu,1 Q. Wu,1 I. I parameters for the wood-fiber/high-density-polyethylene blends at 60 rpm were a temperature of 180°C