Gradient corrections to the exchange-correlation free energy

Sjostrom, Travis; Daligault, Jerome

doi:10.1103/PhysRevB.90.155109

Title: Gradient corrections to the exchange-correlation free energy

Journal Article · Tue Oct 07 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.155109· OSTI ID:1246924

Sjostrom, Travis ^[1]; Daligault, Jerome ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures above 10 000 K.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1246924

Alternate ID(s):: OSTI ID: 1180836

Report Number(s):: LA-UR-14-26354; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 15; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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References (25)

High-energy-density physics Drake, R. Paul Physics Today, Vol. 63, Issue 6 https://doi.org/10.1063/1.3455249	journal	June 2010
Electrical conductivity for warm, dense aluminum plasmas and liquids Desjarlais, M. P.; Kress, J. D.; Collins, L. A. Physical Review E, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevE.66.025401	journal	August 2002
Wide range equation of state for fluid hydrogen from density functional theory Wang, Cong; Zhang, Ping Physics of Plasmas, Vol. 20, Issue 9 https://doi.org/10.1063/1.4821839	journal	September 2013
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations Karasiev, Valentin V.; Sjostrom, Travis; Dufty, James Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.076403	journal	February 2014
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Perspective: Fifty years of density-functional theory in chemical physics Becke, Axel D. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869598	journal	May 2014
Nonlocal exchange contribution to the free energy of inhomogeneous many–fermion systems. I: Formulation of the gradient expansion Dunlap, E.; Geldart, D. J. W. Canadian Journal of Physics, Vol. 72, Issue 1-2 https://doi.org/10.1139/p94-001	journal	January 1994
Nonlocal exchange contribution to the free energy of inhomogeneous many-fermion systems. II: Second-order gradient coefficient for a Coulomb system Glasser, M. L.; Geldart, D. J. W.; Dunlap, E. Canadian Journal of Physics, Vol. 72, Issue 1-2 https://doi.org/10.1139/p94-002	journal	January 1994
Nonlocal exchange contribution to the free energy of inhomogeneous many-fermion systems. III: Numerical study for screened Coulomb interaction Shegelski, Mark R. A.; Geldart, D. J. W.; Glasser, M. L. Canadian Journal of Physics, Vol. 72, Issue 1-2 https://doi.org/10.1139/p94-003	journal	January 1994
Gradient corrections to the exchange-correlation energy of electrons at metal surfaces Gupta, A. K.; Singwi, K. S. Physical Review B, Vol. 15, Issue 4 https://doi.org/10.1103/PhysRevB.15.1801	journal	February 1977
Exchange and correlation in the electron gas Niklasson, G.; Sjölander, A.; Singwi, K. S. Physical Review B, Vol. 11, Issue 1 https://doi.org/10.1103/PhysRevB.11.113	journal	January 1975
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Electron Correlations at Metallic Densities. V Vashishta, P.; Singwi, K. S. Physical Review B, Vol. 6, Issue 3 https://doi.org/10.1103/PhysRevB.6.875	journal	August 1972
Electron liquid at any degeneracy Dandrea, R. G.; Ashcroft, N. W.; Carlsson, A. E. Physical Review B, Vol. 34, Issue 4 https://doi.org/10.1103/PhysRevB.34.2097	journal	August 1986
Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas Brown, Ethan W.; Clark, Bryan K.; DuBois, Jonathan L. Physical Review Letters, Vol. 110, Issue 14 https://doi.org/10.1103/PhysRevLett.110.146405	journal	April 2013
Thermodynamics and Correlational Properties of Finite-Temperature Electron Liquids in the Singwi-Tosi-Land-Sjölander Approximation Tanaka, Shigenori; Ichimaru, Setsuo Journal of the Physical Society of Japan, Vol. 55, Issue 7 https://doi.org/10.1143/JPSJ.55.2278	journal	July 1986
Short-Range Correlations and Electron-Gas Response Functions Kimball, J. C. Physical Review A, Vol. 7, Issue 5 https://doi.org/10.1103/PhysRevA.7.1648	journal	May 1973
Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas Spink, G. G.; Needs, R. J.; Drummond, N. D. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085121	journal	August 2013
Equations of State of Elements Based on the Generalized Fermi-Thomas Theory Feynman, R. P.; Metropolis, N.; Teller, E. Physical Review, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRev.75.1561	journal	May 1949
Nonlocal orbital-free noninteracting free-energy functional for warm dense matter Sjostrom, Travis; Daligault, Jérôme Physical Review B, Vol. 88, Issue 19 https://doi.org/10.1103/PhysRevB.88.195103	journal	November 2013
Non-local corrections to the electronic structure of metal surfaces Lau, K. H.; Kohn, W. Journal of Physics and Chemistry of Solids, Vol. 37, Issue 1 https://doi.org/10.1016/0022-3697(76)90188-8	journal	January 1976
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
First-principles equation-of-state table of deuterium for inertial confinement fusion applications Hu, S. X.; Militzer, B.; Goncharov, V. N. Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.224109	journal	December 2011

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Theoretical foundations of quantum hydrodynamics for plasmas Moldabekov, Zh. A.; Bonitz, M.; Ramazanov, T. S. Physics of Plasmas, Vol. 25, Issue 3 https://doi.org/10.1063/1.5003910	journal	March 2018
Importance of finite-temperature exchange correlation for warm dense matter calculations Karasiev, Valentin V.; Calderín, Lázaro; Trickey, S. B. Physical Review E, Vol. 93, Issue 6 https://doi.org/10.1103/physreve.93.063207	journal	June 2016
The importance of finite-temperature exchange-correlation for warm dense matter calculations Karasiev, Valentin V.; Calderín, Lázaro; Trickey, S. B. arXiv https://doi.org/10.48550/arxiv.1601.04543	text	January 2016
Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B. arXiv https://doi.org/10.48550/arxiv.1612.06266	text	January 2016
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions Groth, Simon; Dornheim, Tobias; Sjostrom, Travis arXiv https://doi.org/10.48550/arxiv.1703.08074	text	January 2017

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