LISTb: a Better Direct Approach to LIST

被引：16

作者：

Chen, Ya Kun ^{[1
]}

Wang, Yan Alexander ^{[1
]}

机构：

[1] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 10期

基金：

加拿大自然科学与工程研究理事会;

关键词：

CONVERGENCE ACCELERATION; DENSITY; ORBITALS; SOLIDS;

D O I：

10.1021/ct2004512

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：

Following our recent paper on linear-expansion shooting techniques (LIST) [Wang, Y. A.; Yam, C. Y.; Chen, Y. K; Chen, G. H. J. Chem. Phys. 2011, 134, 241103], in which the direct approach (LISTd) and the indirect approach (LISTi) were proposed to accelerate the self-consistent field convergence, we discovered a highly simple solution to cure the linear-dependence problem of LISTd. The resultant method, LISTb, is a better direct approach to LIST and muscles similar performances to existing LIST methods. More promisingly, LISTb even outshines the best LIST method, LISTi, for systems involving transition-metal atoms.

引用

页码：3045 / 3048

页数：4

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