Localized basis set optimization

被引：3

作者：

Esfarjani, K ^{[1
]}

Farajian, AA ^{[1
]}

Kawazoe, Y ^{[1
]}

机构：

[1] Tohoku Univ, Mat Res Inst, Aoba Ku, Sendai, Miyagi 98077, Japan

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1999年 / 15卷 / 03期

关键词：

LCAO; basis optimization; ab initio; localized orbital; electronic structure; variational method;

D O I：

10.1016/S0927-0256(99)00026-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method is proposed to improve the accuracy of ab initio calculations using localized orbitals as basis. In this method, in addition to optimizing the coefficients of the basis functions which define the eigenstates, orbitals are also optimized variationally. It can be applied in both density functional and Hartree-Fock schemes. It is found that by using this simple method, where the orbitals themselves become dependent upon the structure of the system, the total energy, bond lengths and vibrational frequencies can be improved even with a minimal basis set. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：351 / 356

页数：6

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