New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

Hiromi Nakai, Masato Kobayashi

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.

    Original languageEnglish
    Pages (from-to)50-54
    Number of pages5
    JournalChemical Physics Letters
    Volume388
    Issue number1-3
    DOIs
    Publication statusPublished - 2004 Apr 11

    Fingerprint

    Electrons
    evaluation
    electrons
    orbitals
    Atoms
    expansion
    atoms

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this

    New algorithm for the rapid evaluation of electron repulsion integrals : Elementary basis algorithm. / Nakai, Hiromi; Kobayashi, Masato.

    In: Chemical Physics Letters, Vol. 388, No. 1-3, 11.04.2004, p. 50-54.

    Research output: Contribution to journalArticle

    @article{5885a8dd04c74d7ba00e6d2718c42bd4,
    title = "New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm",
    abstract = "We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.",
    author = "Hiromi Nakai and Masato Kobayashi",
    year = "2004",
    month = "4",
    day = "11",
    doi = "10.1016/j.cplett.2004.02.070",
    language = "English",
    volume = "388",
    pages = "50--54",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",
    number = "1-3",

    }

    TY - JOUR

    T1 - New algorithm for the rapid evaluation of electron repulsion integrals

    T2 - Elementary basis algorithm

    AU - Nakai, Hiromi

    AU - Kobayashi, Masato

    PY - 2004/4/11

    Y1 - 2004/4/11

    N2 - We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.

    AB - We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.

    UR - http://www.scopus.com/inward/record.url?scp=1842473663&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=1842473663&partnerID=8YFLogxK

    U2 - 10.1016/j.cplett.2004.02.070

    DO - 10.1016/j.cplett.2004.02.070

    M3 - Article

    AN - SCOPUS:1842473663

    VL - 388

    SP - 50

    EP - 54

    JO - Chemical Physics Letters

    JF - Chemical Physics Letters

    SN - 0009-2614

    IS - 1-3

    ER -