Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

Teruo Atsumi, Hiromi Nakai

    Research output: Contribution to journalArticle

    12 Citations (Scopus)

    Abstract

    We propose a novel acceleration method for self-consistent-field calculations in direct ab initio molecular dynamics/Monte Carlo (AIMD/AIMC) simulations and geometry optimization. This acceleration method, so-called LSMO, predicts an initial guess of molecular orbitals (MOs) for the next simulation step by using the geometric information with the least-squares technique. Numerical tests confirm that the LSMO method is both effective and feasible in the AIMD/AIMC simulations and geometry optimization.

    Original languageEnglish
    Pages (from-to)102-108
    Number of pages7
    JournalChemical Physics Letters
    Volume490
    Issue number1-3
    DOIs
    Publication statusPublished - 2010 Apr 16

    Fingerprint

    self consistent fields
    Molecular dynamics
    molecular dynamics
    optimization
    Geometry
    Molecular orbitals
    geometry
    simulation
    molecular orbitals
    Monte Carlo simulation

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

    Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization. / Atsumi, Teruo; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 490, No. 1-3, 16.04.2010, p. 102-108.

    Research output: Contribution to journalArticle

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