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

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