AB-INITIO MOLECULAR-DYNAMICS WITH EXCITED ELECTRONS

被引：215

作者：

ALAVI, A

KOHANOFF, J

PARRINELLO, M

FRENKEL, D

机构：

[1] UNIV CAMBRIDGE TRINITY COLL, CAMBRIDGE CB2 1TQ, ENGLAND

[2] ECOLE NORMALE SUPER LYON, PHYS LAB,CNRS,URA 1325, F-69364 LYON 07, FRANCE

[3] IBM CORP, DIV RES,ZURICH RES LAB, CH-8803 RUSCHLIKON, SWITZERLAND

[4] FOM, INST ATOM & MOLEC PHYS, 1098 SJ AMSTERDAM, NETHERLANDS

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 73卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.73.2599

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers. Optimization with respect to density only, rather than states and occupation numbers, is necessary. As an illustration, the method is used to calculate structure and dynamics in dense hot hydrogen.

引用

页码：2599 / 2602

页数：4

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