Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

被引：191

作者：

Karasiev, Valentin V. ^{[1
,2
]}

Sjostrom, Travis ^{[3
]}

Dufty, James ^{[4
]}

Trickey, S. B. ^{[1
,2
]}

机构：

[1] Univ Florida, Dept Phys, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Florida, Dept Chem, Quantum Theory Project, Gainesville, FL 32611 USA

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[4] Univ Florida, Dept Phys, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW LETTERS | 2014年 / 112卷 / 07期

关键词：

LAND-SJOLANDER APPROXIMATION; EQUATION-OF-STATE; FINITE-TEMPERATURE; LIQUIDS; PLASMAS; SYSTEMS;

D O I：

10.1103/PhysRevLett.112.076403

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin polarization, is derived via thermodynamic analysis of recent restricted path integral Monte Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and low- and high-T asymptotic limits, and is well behaved beyond the range of the RPIMC data, suggestive of broad utility.

引用

页数：5

共 50 条

[21] Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange-correlation kernels
Kaplan, Aaron D.
Ruzsinszky, Adrienn
[J]. JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (22):
[22] EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES
BECKE, AD
SAVIN, A
STOLL, H
[J]. THEORETICA CHIMICA ACTA, 1995, 91 (3-4): : 147 - 156
[23] Symmetric Non local Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas
Cuevas-Saavedra, Rogelio
Chakraborty, Debajit
Rabi, Sandra
Cardenas, Carlos
Ayers, Paul W.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (11) : 4081 - 4093
[24] Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems
Chen, JQ
Krieger, JB
Li, Y
Iafrate, GJ
[J]. PHYSICAL REVIEW A, 1996, 54 (05): : 3939 - 3947
[25] Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques
Hill, Daniel
Shotton, Justin
Ullrich, Carsten A.
[J]. PHYSICAL REVIEW B, 2023, 107 (11)
[26] Density-functional-theory response-property calculations with accurate exchange-correlation potentials
van Gisbergen, SJA
Kootstra, F
Schipper, PRT
Gritsenko, OV
Snijders, JG
Baerends, EJ
[J]. PHYSICAL REVIEW A, 1998, 57 (04): : 2556 - 2571
[27] Density-functional-theory response-property calculations with accurate exchange-correlation potentials
van, Gisbergen, S.J.A.
Kootstra, F.
Schipper, P.R.T.
Gritsenko, O.V.
Snijders, J.G.
Baerends, E.J.
[J]. Physical Review A. Atomic, Molecular, and Optical Physics, 1998, 57 (04):
[28] Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
Groth, Simon
Dornheim, Tobias
Sjostrom, Travis
Malone, Fionn D.
Foulkes, W. M. C.
Bonitz, Michael
[J]. PHYSICAL REVIEW LETTERS, 2017, 119 (13)
[29] LOCAL SPIN-DENSITY CALCULATIONS OF ANISOTROPIC HYPERFINE CONSTANTS IN ORIENTED FREE-RADICALS
KUTZLER, FW
WHITE, CT
COOK, M
[J]. CHEMICAL PHYSICS LETTERS, 1988, 147 (2-3) : 263 - 268
[30] Local exchange-correlation energy density functional for monotonically decaying spherical densities
Savin, A
Colonna, F
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 501 : 39 - 46

← 1 2 3 4 5 →