Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

被引：57
作者：
Pribram-Jones, Aurora [1 ,2 ]
Grabowski, Paul E. [3 ]
Burke, Kieron [3 ,4 ]
机构：
[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[3] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
[4] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
来源：
PHYSICAL REVIEW LETTERS | 2016年 / 116卷 / 23期
基金：
美国国家科学基金会;
关键词：
EQUATION-OF-STATE; HYDROGEN; ENERGY; EXCHANGE; SYSTEMS; HELIUM; WATER; DFT;
D O I：
10.1103/PhysRevLett.116.233001
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation approximations.
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页数：7
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