Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations

被引：14
|
作者：
Termath, V
Sauer, J
机构：
[1] Max-Planck Gesellschaft, Arbeitsgruppe Quantenchemie, Humboldt Universität zu Berlin, D-10117 Berlin
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 255卷 / 1-3期
关键词：
D O I：
10.1016/0009-2614(96)00351-X
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：
Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H5O2+ and a hydrogen bound molecular complex of water. Significant savings over standard procedures for grid based density functional theory calculations are obtained with a combination of three techniques: multigrids, adapted grids, and prescreened grids. The validity of these techniques is demonstrated by a short ab initio molecular dynamics simulation of H5O2+.
引用
收藏
页码：187 / 194
页数：8
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