Divide-and-conquer approaches to quantum chemistry: Theory and implementation

Masato Kobayashi, Hiromi Nakai

研究成果: Chapter

28 被引用数 (Scopus)

抄録

Recently, the authors implemented the linear-scaling divide-and-conquer (DC) quantum chemical methodologies into the GAMESS-US package, which is available without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its computational time achieves near-linear scaling with respect to the system size [O(N 1)] and the required memory and scratch sizes are hardly dependent on the system size [O(N 0)]. Numerical assessments also revealed the reliability of the DC methods.

本文言語English
ホスト出版物のタイトルChallenges and Advances in Computational Chemistry and Physics
出版社Springer
ページ97-127
ページ数31
DOI
出版ステータスPublished - 2011

出版物シリーズ

名前Challenges and Advances in Computational Chemistry and Physics
13
ISSN(印刷版)2542-4491
ISSN(電子版)2542-4483

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 化学(その他)
  • 物理学および天文学(その他)

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