Direct dynamics simulations

被引：91

作者：

Hase, WL ^{[1
]}

Song, KH

Gordon, MS

机构：

[1] Wayne State Univ, Dept Comp Sci, Detroit, MI 48202 USA

[2] Korea Natl Univ Educ, Chongwon, South Korea

[3] Iowa State Univ, Ames, IA 50011 USA

来源：

COMPUTING IN SCIENCE & ENGINEERING | 2003年 / 5卷 / 04期

关键词：

D O I：

10.1109/MCISE.2003.1208640

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

With today's improved computers, scientists can obtain the potential energy gradient for. a classical trajectory by solving the time-independent Schrodinger equation at each numerical integration step. The practicality of this approach-called a direct dynamics simulation-is enhanced by its use of linear scaling and semiempirical electronic structure methods.

引用

收藏

页码：36 / 44

页数：9

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