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

Takeshi Yoshikawa, Hiromi Nakai

    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

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    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

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