Gradient corrections to the exchange-correlation free energy

被引:48
|
作者
Sjostrom, Travis [1 ]
Daligault, Jerome [1 ]
机构
[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
来源
PHYSICAL REVIEW B | 2014年 / 90卷 / 15期
关键词
MANY-FERMION SYSTEMS; ELECTRON-GAS; METAL-SURFACES; DENSITY; APPROXIMATION;
D O I
10.1103/PhysRevB.90.155109
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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. 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.
引用
收藏
页数:6
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