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

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

研究成果: ジャーナルへの寄稿記事

抄録

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.

元の言語中国語
ページ(範囲)91-102
ページ数12
ジャーナルZhongshan Daxue Xuebao/Acta Scientiarum Natralium Universitatis Sunyatseni
58
発行部数1
DOI
出版物ステータス出版済み - 1 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

これを引用

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.

:: Zhongshan Daxue Xuebao/Acta Scientiarum Natralium Universitatis Sunyatseni, 巻 58, 番号 1, 01.01.2019, p. 91-102.

研究成果: ジャーナルへの寄稿記事

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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.",
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