THOMAS-FERMI MOLECULAR-DYNAMICS

被引：59

作者：

CLEROUIN, J ^{[1
]}

POLLOCK, EL ^{[1
]}

ZERAH, G ^{[1
]}

机构：

[1] CTR ETUD LIMEIL VALENTON, F-94195 VILLENEUVE ST GEORGES, FRANCE

来源：

PHYSICAL REVIEW A | 1992年 / 46卷 / 08期

关键词：

D O I：

10.1103/PhysRevA.46.5130

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

A three-dimensional density-functional molecular-dynamics code is developed for the Thomas-Fermi density functional as a prototype for density functionals using only the-density. Following Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)], the electronic density is treated as a dynamical variable. The electronic densities are verified against a multi-ion Thomas-Fermi algorithm due to Parker [Phys. Rev. A 38, 2205 (1988)]. As an initial application, the effect of electronic polarization in enhancing ionic diffusion in strongly coupled plasmas is demonstrated.

引用

页码：5130 / 5137

页数：8

共 11 条

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