Linear-scaling electronic structure calculation program based on divide-and-conquer method

Hiromi Nakai, Masato Kobayashi

Research output: Contribution to journalConference article

2 Citations (Scopus)

Abstract

In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.

Original languageEnglish
Pages (from-to)1145-1150
Number of pages6
JournalProcedia Computer Science
Volume4
DOIs
Publication statusPublished - 2011 Jun 15
Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
Duration: 2011 Jun 12011 Jun 3

    Fingerprint

Keywords

  • Divide-and-conquer method
  • Electron correlation
  • Energy gradient
  • Open-shell system
  • Self-consistent field calculation

ASJC Scopus subject areas

  • Computer Science(all)

Cite this