CPMD: Car-Parrinello molecular dynamics

被引：0
|
作者：
Hutter, E [1 ]
Iannuzzi, M [1 ]
机构：
[1] Univ Zurich, Inst Chem Phys, CH-8057 Zurich, Switzerland
来源：
ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期
关键词：
density functional theory; molecular dynamics; Car-Parrinello; chemical bonding; computational crystallography;
D O I：
暂无
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.
引用
收藏
页码：549 / 551
页数：3
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