Electronic temperature in divide-and-conquer electronic structure calculation revisited

Assessment and improvement of self-consistent field convergence

Tomoko Akama, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    25 Citations (Scopus)

    Abstract

    We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.

    Original languageEnglish
    Pages (from-to)2706-2713
    Number of pages8
    JournalInternational Journal of Quantum Chemistry
    Volume109
    Issue number12
    DOIs
    Publication statusPublished - 2009 Oct

    Fingerprint

    Electronic structure
    self consistent fields
    electronic structure
    electronics
    Temperature
    temperature
    Polyenes
    iteration
    formalism
    temperature dependence
    energy

    Keywords

    • Divide-and-conquer method
    • Electronic temperature
    • Low-scaling electronic structure calculation
    • Self-consistent field convergence
    • Varying fractional occupation number

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    Cite this

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    abstract = "We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.",
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    T1 - Electronic temperature in divide-and-conquer electronic structure calculation revisited

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    AU - Kobayashi, Masato

    AU - Nakai, Hiromi

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    N2 - We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.

    AB - We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.

    KW - Divide-and-conquer method

    KW - Electronic temperature

    KW - Low-scaling electronic structure calculation

    KW - Self-consistent field convergence

    KW - Varying fractional occupation number

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