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

Masato Kobayashi, Hiromi Nakai

Research output: Chapter in Book/Report/Conference proceedingChapter

25 Citations (Scopus)

Abstract

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.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages97-127
Number of pages31
DOIs
Publication statusPublished - 2011 Jan 1

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume13
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Fingerprint

Quantum chemistry
Electron correlations
Correlation methods
quantum chemistry
self consistent fields
Data storage equipment
scaling
methodology
electrons

Keywords

  • Atomic basis function
  • Coupled cluster method
  • Density functional theory
  • Divide-and-conquer method
  • Electron correlation
  • Hartree-Fock theory
  • Møller-Plesset perturbation theory
  • Self-consistent field calculation

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

Cite this

Kobayashi, M., & Nakai, H. (2011). Divide-and-conquer approaches to quantum chemistry: Theory and implementation. In Challenges and Advances in Computational Chemistry and Physics (pp. 97-127). (Challenges and Advances in Computational Chemistry and Physics; Vol. 13). Springer. https://doi.org/10.1007/978-90-481-2853-2_5

Divide-and-conquer approaches to quantum chemistry : Theory and implementation. / Kobayashi, Masato; Nakai, Hiromi.

Challenges and Advances in Computational Chemistry and Physics. Springer, 2011. p. 97-127 (Challenges and Advances in Computational Chemistry and Physics; Vol. 13).

Research output: Chapter in Book/Report/Conference proceedingChapter

Kobayashi, M & Nakai, H 2011, Divide-and-conquer approaches to quantum chemistry: Theory and implementation. in Challenges and Advances in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol. 13, Springer, pp. 97-127. https://doi.org/10.1007/978-90-481-2853-2_5
Kobayashi M, Nakai H. Divide-and-conquer approaches to quantum chemistry: Theory and implementation. In Challenges and Advances in Computational Chemistry and Physics. Springer. 2011. p. 97-127. (Challenges and Advances in Computational Chemistry and Physics). https://doi.org/10.1007/978-90-481-2853-2_5
Kobayashi, Masato ; Nakai, Hiromi. / Divide-and-conquer approaches to quantum chemistry : Theory and implementation. Challenges and Advances in Computational Chemistry and Physics. Springer, 2011. pp. 97-127 (Challenges and Advances in Computational Chemistry and Physics).
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