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

Hiromi Nakai, Masato Kobayashi

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    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
    Title of host publicationProcedia Computer Science
    Pages1145-1150
    Number of pages6
    Volume4
    DOIs
    Publication statusPublished - 2011
    Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
    Duration: 2011 Jun 12011 Jun 3

    Other

    Other11th International Conference on Computational Science, ICCS 2011
    CountrySingapore
    CitySingapore
    Period11/6/111/6/3

    Fingerprint

    Quantum chemistry
    Gradient methods
    Electronic structure
    Density functional theory
    Molecules

    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

    Linear-scaling electronic structure calculation program based on divide-and-conquer method. / Nakai, Hiromi; Kobayashi, Masato.

    Procedia Computer Science. Vol. 4 2011. p. 1145-1150.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Nakai, H & Kobayashi, M 2011, Linear-scaling electronic structure calculation program based on divide-and-conquer method. in Procedia Computer Science. vol. 4, pp. 1145-1150, 11th International Conference on Computational Science, ICCS 2011, Singapore, Singapore, 11/6/1. https://doi.org/10.1016/j.procs.2011.04.122
    Nakai, Hiromi ; Kobayashi, Masato. / Linear-scaling electronic structure calculation program based on divide-and-conquer method. Procedia Computer Science. Vol. 4 2011. pp. 1145-1150
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