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

Hiromi Nakai, Masato Kobayashi

    研究成果: Conference contribution

    2 引用 (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.

    元の言語English
    ホスト出版物のタイトルProcedia Computer Science
    ページ1145-1150
    ページ数6
    4
    DOI
    出版物ステータス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

    Other

    Other11th International Conference on Computational Science, ICCS 2011
    Singapore
    Singapore
    期間11/6/111/6/3

    Fingerprint

    Quantum chemistry
    Gradient methods
    Electronic structure
    Density functional theory
    Molecules

    ASJC Scopus subject areas

    • Computer Science(all)

    これを引用

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

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

    研究成果: Conference contribution

    Nakai, H & Kobayashi, M 2011, Linear-scaling electronic structure calculation program based on divide-and-conquer method. : Procedia Computer Science. 巻. 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. 巻 4 2011. pp. 1145-1150
    @inproceedings{9c6dbb289e844810b8cbb95deeefdf49,
    title = "Linear-scaling electronic structure calculation program based on divide-and-conquer method",
    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.",
    keywords = "Divide-and-conquer method, Electron correlation, Energy gradient, Open-shell system, Self-consistent field calculation",
    author = "Hiromi Nakai and Masato Kobayashi",
    year = "2011",
    doi = "10.1016/j.procs.2011.04.122",
    language = "English",
    volume = "4",
    pages = "1145--1150",
    booktitle = "Procedia Computer Science",

    }

    TY - GEN

    T1 - Linear-scaling electronic structure calculation program based on divide-and-conquer method

    AU - Nakai, Hiromi

    AU - Kobayashi, Masato

    PY - 2011

    Y1 - 2011

    N2 - 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.

    AB - 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.

    KW - Divide-and-conquer method

    KW - Electron correlation

    KW - Energy gradient

    KW - Open-shell system

    KW - Self-consistent field calculation

    UR - http://www.scopus.com/inward/record.url?scp=79958246725&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=79958246725&partnerID=8YFLogxK

    U2 - 10.1016/j.procs.2011.04.122

    DO - 10.1016/j.procs.2011.04.122

    M3 - Conference contribution

    VL - 4

    SP - 1145

    EP - 1150

    BT - Procedia Computer Science

    ER -