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.
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页码：36 / 44
页数：9
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