RAPID EVALUATION OF ATOMIC PROPERTIES WITH MIXED ANALYTICAL NUMERICAL-INTEGRATION

被引：149

作者：

CIOSLOWSKI, J ^{[1
]}

NANAYAKKARA, A ^{[1
]}

CHALLACOMBE, M ^{[1
]}

机构：

[1] FLORIDA STATE UNIV,SUPERCOMP COMPUTAT RES INST,TALLAHASSEE,FL 32306

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)85377-Z

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 novel approach to computation of atomic properties is presented. The new algorithm, which takes advantage of analytical radial integration used in conjunction with efficient thresholding, makes it possible to calculate properties of atoms in molecules with 12-120 nuclei 3.5-9.0 times faster than the previously published program VECAIM. Analysis of the new algorithm shows that its computational cost is independent of molecular size and can be as small as a few minutes of CPU time per atom on the CRAY Y-MP supercomputer.

引用

页码：137 / 142

页数：6

共 6 条

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