Automatic Determination of Buffer Region in Divide-anc-Conquer Quantum Chemical Calculations

• KOBAYASHI Masato

  Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo 060-0810, Japan WPI-ICReDD, Hokkaido University, Kita 21 Nishi 10, Kita-ku, Sapporo 001-0021, Japan ESICB, Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan

• FUJIMORI Toshikazu

  Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8,Kita-ku, Sapporo 060-0810, Japan

• TAKETSUGU Tetsuya

  Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo 060-0810, Japan WPI-ICReDD, Hokkaido University, Kita 21 Nishi 10, Kita-ku, Sapporo 001-0021, Japan ESICB, Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan

Bibliographic Information

Other Title

• 分割統治量子化学計算におけるバッファ領域決定の自動化

Abstract

A scheme to automatically determine the buffer region in the divide-and-conquer (DC) large-scale quantum chemical method is introduced. The buffer region directly relates to the error introduced by the DC method. In the iterative DC Hartree-Fock procedure, the automatic scheme adopts two-layered buffer region and gradually enlarges the buffer region by evaluating the energy contribution from the outer buffer region and determining whether the buffer region should be enlarged or not based on the energy-based threshold. On the other hand, in the non-iterative DC second-order Møller-Plesset perturbation calculation, the energy contribution is approximately estimated for the atoms in the buffer region and only those atoms that contribute more than an energy-based threshold are left in the buffer region. We demonstrated that both methods achieve almost constant accuracy in the energy using only one energy-based threshold as a parameter.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 20 (2), 48-59, 2021

  Society of Computer Chemistry, Japan

Keywords

• Large-scale quantum chemical method
• self-consistent field calculation
• second-order Møller-Plesset perturbation (MP2) calculation
• accuracy control

Details

• CRID: 1390570862079714944
• NII Article ID: 130008088420
• DOI: 10.2477/jccj.2021-0025
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/20/2/20_2021-0025/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed