Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method

Moto Tarumi, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    16 Citations (Scopus)

    Abstract

    Antisymmetric product of strongly orthogonal geminals (APSG) method is a wavefunction theory that can effectively treat the static electron correlation using two-electron wavefunctions, called geminals. However, the APSG method has the problem of slow convergence in the optimization of the geminal function. In this study, we introduced the direct inversion in the iterative subspace (DIIS) method, for both closed- and open-shell systems, for accelerating its convergence. Two types of error vectors, that is, unitary transformation and orbital gradient, were examined for the DIIS procedure. Numerical assessments revealed that the orbital-gradient error vector shows better performance than the unitary-transformation one.

    Original languageEnglish
    Pages (from-to)239-244
    Number of pages6
    JournalInternational Journal of Quantum Chemistry
    Volume113
    Issue number3
    DOIs
    Publication statusPublished - 2013 Feb 5

    Fingerprint

    Wave functions
    inversions
    Electron correlations
    orbitals
    gradients
    products
    Iterative methods
    electrons
    optimization
    Electrons

    Keywords

    • antisymmetric product of strongly orthogonal geminals method
    • direct inversion in the iterative subspace method
    • static electron correlation

    ASJC Scopus subject areas

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

    Cite this

    Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method. / Tarumi, Moto; Kobayashi, Masato; Nakai, Hiromi.

    In: International Journal of Quantum Chemistry, Vol. 113, No. 3, 05.02.2013, p. 239-244.

    Research output: Contribution to journalArticle

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