Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

Teruo Atsumi, Hiromi Nakai

    Research output: Contribution to journalArticle

    13 Citations (Scopus)

    Abstract

    Based on the idea of molecular orbital (MO) propagation, we propose a novel effective method for predicting initial guesses for the self-consistent-field calculations in direct ab initio molecular dynamics (AIMD) simulations. This method, called LIMO, adopts the Lagrange interpolation (LI) polynomial technique and predicts initial MO coefficients at the next AIMD step by using several previous results. Taking into account the crossing and/or mixing of MOs leads to orbital invariant formulas for the LIMO method. We also propose a simple method for determining the optimal degree of the LI polynomial, which corresponds to the number of previous steps. Numerical tests confirm that this proposed method is both effective and feasible.

    Original languageEnglish
    Article number094101
    JournalJournal of Chemical Physics
    Volume128
    Issue number9
    DOIs
    Publication statusPublished - 2008

    Fingerprint

    Molecular orbitals
    interpolation
    self consistent fields
    Molecular dynamics
    Interpolation
    molecular orbitals
    polynomials
    Polynomials
    molecular dynamics
    propagation
    Computer simulation
    simulation
    orbitals
    coefficients

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

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    abstract = "Based on the idea of molecular orbital (MO) propagation, we propose a novel effective method for predicting initial guesses for the self-consistent-field calculations in direct ab initio molecular dynamics (AIMD) simulations. This method, called LIMO, adopts the Lagrange interpolation (LI) polynomial technique and predicts initial MO coefficients at the next AIMD step by using several previous results. Taking into account the crossing and/or mixing of MOs leads to orbital invariant formulas for the LIMO method. We also propose a simple method for determining the optimal degree of the LI polynomial, which corresponds to the number of previous steps. Numerical tests confirm that this proposed method is both effective and feasible.",
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    T1 - Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

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    AU - Nakai, Hiromi

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    N2 - Based on the idea of molecular orbital (MO) propagation, we propose a novel effective method for predicting initial guesses for the self-consistent-field calculations in direct ab initio molecular dynamics (AIMD) simulations. This method, called LIMO, adopts the Lagrange interpolation (LI) polynomial technique and predicts initial MO coefficients at the next AIMD step by using several previous results. Taking into account the crossing and/or mixing of MOs leads to orbital invariant formulas for the LIMO method. We also propose a simple method for determining the optimal degree of the LI polynomial, which corresponds to the number of previous steps. Numerical tests confirm that this proposed method is both effective and feasible.

    AB - Based on the idea of molecular orbital (MO) propagation, we propose a novel effective method for predicting initial guesses for the self-consistent-field calculations in direct ab initio molecular dynamics (AIMD) simulations. This method, called LIMO, adopts the Lagrange interpolation (LI) polynomial technique and predicts initial MO coefficients at the next AIMD step by using several previous results. Taking into account the crossing and/or mixing of MOs leads to orbital invariant formulas for the LIMO method. We also propose a simple method for determining the optimal degree of the LI polynomial, which corresponds to the number of previous steps. Numerical tests confirm that this proposed method is both effective and feasible.

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