Localized basis set optimization

Keivan Esfarjani; Amir A. Farajian; Yoshiyuki Kawazoe

doi:10.1016/s0927-0256(99)00026-9

Localized basis set optimization

Keivan Esfarjani, Amir A. Farajian, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	351-356
Number of pages	6
Journal	Computational Materials Science
Volume	15
Issue number	3
DOIs	https://doi.org/10.1016/s0927-0256(99)00026-9
Publication status	Published - 1999 Aug

Keywords

Ab initio
Basis optimization
Electronic structure
LCAO
Localized orbital
Variational method

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/s0927-0256(99)00026-9

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title = "Localized basis set optimization",

abstract = "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.",

keywords = "Ab initio, Basis optimization, Electronic structure, LCAO, Localized orbital, Variational method",

author = "Keivan Esfarjani and Farajian, {Amir A.} and Yoshiyuki Kawazoe",

note = "Funding Information: K. Esfarjani was supported by the Virtual Laboratory of Materials Design funded by IBM and Hitachi corporations.",

year = "1999",

month = aug,

doi = "10.1016/s0927-0256(99)00026-9",

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journal = "Computational Materials Science",

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T1 - Localized basis set optimization

AU - Esfarjani, Keivan

AU - Farajian, Amir A.

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: K. Esfarjani was supported by the Virtual Laboratory of Materials Design funded by IBM and Hitachi corporations.

PY - 1999/8

Y1 - 1999/8

N2 - 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.

AB - 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.

KW - Ab initio

KW - Basis optimization

KW - Electronic structure

KW - LCAO

KW - Localized orbital

KW - Variational method

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DO - 10.1016/s0927-0256(99)00026-9

M3 - Article

AN - SCOPUS:0004304282

SN - 0927-0256

VL - 15

SP - 351

EP - 356

JO - Computational Materials Science

JF - Computational Materials Science

IS - 3

ER -

Localized basis set optimization

Abstract

Keywords

ASJC Scopus subject areas

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