Local Density Approximation for the Short-Range Exchange Free Energy Functional

被引:15
|
作者
Xuan, Fengyuan [1 ]
Chai, Jeng-Da [2 ,3 ,4 ]
Su, Haibin [5 ]
机构
[1] Natl Univ Singapore, Ctr Adv 2D Mat, Block S16,Level 6,6 Sci Dr 2, Singapore 117546, Singapore
[2] Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan
[3] Natl Taiwan Univ, Ctr Theoret Phys, Taipei 10617, Taiwan
[4] Natl Taiwan Univ, Ctr Quantum Sci & Engn, Taipei 10617, Taiwan
[5] Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong 999077, Peoples R China
来源
ACS OMEGA | 2019年 / 4卷 / 04期
关键词
ELECTRONIC-PROPERTIES; TEMPERATURE; SYSTEMS; GAS;
D O I
10.1021/acsomega.9b00303
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR exchange free energy per particle of the UEG as a function of the uniform electron density, temperature, and range-separation parameter. This parametrization constitutes the local density approximation for the SR exchange free energy functional, which can be the first step toward finding generally accurate range-separated hybrid functionals in both finite-temperature density functional theory and thermally assisted-occupation density functional theory.
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页码:7675 / 7683
页数:9
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