Divide-and-conquer-based symmetry adapted cluster method

Synergistic effect of subsystem fragmentation and configuration selection

Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    14 Citations (Scopus)

    Abstract

    In this article, we develop the symmetry adopted cluster (SAC) theory based on the divide-and-conquer (DC) method, which accomplishes the linear-scaling computational time with respect to the system size, as well as the DC-based coupled cluster (CC) method does. Although the perturbative configuration selection adopted in the SAC program significantly reduces its computational cost compared with the CC calculations, the reduction of the configurations leads to less inclusion of the total correlation energy. However, the numerical assessments confirmed that the use of the local orbitals constructed in each subsystem in DC-SAC calculations reduces the loss in total correlation energy, which provides more reliable total and relative energies than the standard SAC method.

    Original languageEnglish
    Pages (from-to)218-223
    Number of pages6
    JournalInternational Journal of Quantum Chemistry
    Volume113
    Issue number3
    DOIs
    Publication statusPublished - 2013 Feb 5

    Fingerprint

    fragmentation
    symmetry
    configurations
    Costs
    energy
    inclusions
    costs
    scaling
    orbitals

    Keywords

    • configuration selection
    • divide-and-conquer
    • electron correlation
    • linear-scaling computation
    • symmetry adapted cluster expansion

    ASJC Scopus subject areas

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

    Cite this

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