A divide-and-conquer method with approximate Fermi levels for parallel computations

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.

    Original languageEnglish
    JournalTheoretical Chemistry Accounts
    Volume134
    Issue number5
    DOIs
    Publication statusPublished - 2015 May 1

    Fingerprint

    Fermi level
    self consistent fields
    communication networks
    Telecommunication networks
    iteration
    scaling
    Electrons
    electrons

    Keywords

    • Common Fermi level
    • Divide-and-conquer method
    • Linear-scaling computation
    • Parallel computation
    • Self-consistent field calculation

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

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    title = "A divide-and-conquer method with approximate Fermi levels for parallel computations",
    abstract = "This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.",
    keywords = "Common Fermi level, Divide-and-conquer method, Linear-scaling computation, Parallel computation, Self-consistent field calculation",
    author = "Takeshi Yoshikawa and Hiromi Nakai",
    year = "2015",
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    day = "1",
    doi = "10.1007/s00214-015-1650-6",
    language = "English",
    volume = "134",
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    TY - JOUR

    T1 - A divide-and-conquer method with approximate Fermi levels for parallel computations

    AU - Yoshikawa, Takeshi

    AU - Nakai, Hiromi

    PY - 2015/5/1

    Y1 - 2015/5/1

    N2 - This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.

    AB - This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.

    KW - Common Fermi level

    KW - Divide-and-conquer method

    KW - Linear-scaling computation

    KW - Parallel computation

    KW - Self-consistent field calculation

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    DO - 10.1007/s00214-015-1650-6

    M3 - Article

    VL - 134

    JO - Theoretical Chemistry Accounts

    JF - Theoretical Chemistry Accounts

    SN - 1432-881X

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