Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code

被引：11

作者：

Faussurier, Gerald ^{[1
]}

Silvestrelli, Pier Luigi ^{[2
,3
]}

Blancard, Christophe ^{[1
]}

机构：

[1] CEA, DAM, DIF, F-91297 Arpajon, France

[2] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy

[3] DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy

来源：

HIGH ENERGY DENSITY PHYSICS | 2009年 / 5卷 / 1-2期

关键词：

Warm dense matter; Exchange-correlation; Density-functional theory; Quantum molecular dynamics; Finite temperature; EQUATION-OF-STATE; LIQUID; PLASMA; MODEL; RESISTIVITY; ENERGIES; ALUMINUM; SYSTEMS;

D O I：

10.1016/j.hedp.2009.03.009

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

We study the role of finite-temperature exchange-correlation functional in an ab initio molecular dynamics code using a variational approach to describe the electronic and ionic structures. We use the method proposed by Perrot and Dharma-wardana [Phys. Rev. B 62, 16536, 2000] to take into account the finite-temperature effect in the exchange-correlation functional. We find small influence of finite-temperature exchange-correlation functional compared to zero-temperature exchange-correlation functional for aluminum in the warm dense matter regime. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：74 / 79

页数：6

共 60 条

[1] AB-INITIO MOLECULAR-DYNAMICS WITH EXCITED ELECTRONS [J].