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

Hiromi Nakai*, Masato Kobayashi

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

3 Citations (Scopus)


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
Publication statusPublished - 2011
Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
Duration: 2011 Jun 12011 Jun 3


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

ASJC Scopus subject areas

  • Computer Science(all)


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