趋于线性标度的增长法:基于局域定域分子轨道的双电子积分

Translated title of the contribution: Elongation toward linear scaling: Two electron integrals in regionally localized molecular orbital basis

David R. Price, Liang Peng, Shaopeng Li, Fenglong Gu, Yuriko Aoki

Research output: Contribution to journalArticle

Abstract

Elongation Hartree-Fock (ELG-HF) achieves linear scaling for large systems when coupled with quantum fast multipole method. However, it is a simpler method to form the Fock matrix directly from localized molecular orbitals, which requires transforming the two electron integrals from an atomic orbital basis to a localized molecular orbital basis. For each elongation step, almost constant scaling is achieved when cutoff is used to exclude atomic orbital two electron integrals that are not required in the transformation. The Schwarz inequality, molecular orbital prescreening and using a set of hybridized molecular orbitals reduce the time required to complete the transformation and eliminate additional atomic orbital two electron integrals. The results for water molecule chain verify that linear scaling for ELG-HF methods is achieved. This new method is more effective than forming the Fock matrix from atomic orbital two electron integrals when the size of the interactive region contains fewer than 120 well localized molecular orbitals.

Original languageChinese
Pages (from-to)91-102
Number of pages12
JournalZhongshan Daxue Xuebao/Acta Scientiarum Natralium Universitatis Sunyatseni
Volume58
Issue number1
DOIs
Publication statusPublished - Jan 1 2019

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elongation
molecular orbitals
scaling
orbitals
electrons
matrices
multipoles
cut-off
water
molecules

All Science Journal Classification (ASJC) codes

  • General

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趋于线性标度的增长法:基于局域定域分子轨道的双电子积分. / Price, David R.; Peng, Liang; Li, Shaopeng; Gu, Fenglong; Aoki, Yuriko.

In: Zhongshan Daxue Xuebao/Acta Scientiarum Natralium Universitatis Sunyatseni, Vol. 58, No. 1, 01.01.2019, p. 91-102.

Research output: Contribution to journalArticle

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