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

Hiromi Nakai, Masato Kobayashi

研究成果: Conference article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1145-1150
ページ数6
ジャーナルProcedia Computer Science
4
DOI
出版ステータスPublished - 2011
イベント11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
継続期間: 2011 6 12011 6 3

ASJC Scopus subject areas

  • Computer Science(all)

フィンガープリント 「Linear-scaling electronic structure calculation program based on divide-and-conquer method」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル