Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

被引：11
|
作者：
Iordanov, T [1 ]
Billeter, SR [1 ]
Webb, SP [1 ]
Hammes-Schiffer, S [1 ]
机构：
[1] Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 338卷 / 4-6期
基金：
美国国家卫生研究院;
关键词：
D O I：
10.1016/S0009-2614(01)00298-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：389 / 397
页数：9
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