Acceleration of environmental electrostatic potential using cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method

Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuto Komeiji, Katsunori Segawa, Yuji Mochizuki

Research output: Contribution to journalArticlepeer-review

Abstract

The calculation speed of the ab initio fragment molecular orbital (FMO) method can and must be increased by applying approximations to the environmental electrostatic potential (ESP) and the dimer electrostatic potential (dimer-es). These approximations were previously implemented by introducing the Cholesky decomposition with adaptive metric (CDAM) method to the FMO (Okiyama et al., Chem. Phys. Lett. 2010, 490, 84). In this study, a distributed memory algorithm of CDAM was introduced to reduce the necessary memory size. The improved version of CDAM was applied to the ESP approximation and was shown to give sufficiently precise energy values while halving the calculation time.

Original languageEnglish
Pages (from-to)91-96
Number of pages6
JournalBulletin of the Chemical Society of Japan
Volume94
Issue number1
DOIs
Publication statusPublished - 2021
Externally publishedYes

Keywords

  • CDAM
  • ESP approximation
  • FMO

ASJC Scopus subject areas

  • Chemistry(all)

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