Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

被引：669

作者：

Bockstedte, M ^{[1
]}

Kley, A ^{[1
]}

Neugebauer, J ^{[1
]}

Scheffler, M ^{[1
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1997年 / 107卷 / 1-3期

关键词：

density-functional; local-density; generalized gradient; pseudopotentials; plane-wave basis; super cell; molecular dynamics; structure optimization; total-energy; potential-energy surfaces; chemical binding; diffusion; surface reactions; crystals; defects in crystals; surfaces; molecules;

D O I：

10.1016/S0010-4655(97)00117-3

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The package fhi96md is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals, The package employs first-principles pseudopotentials, and a plane-wave basis-set, For exchange and correlation both the local density and generalized gradient approximations are implemented, The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers. (C) 1997 Elsevier Science B.V.

引用

页码：187 / 222

页数：36

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