Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    104 Citations (Scopus)

    Abstract

    This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory. In this DC-CCSD method, the CCSD equations are solved for all subsystems including their buffer regions with the use of the subsystem orbitals, which are obtained by the DC-Hartree-Fock method. Then, the correlation energy of the total system is evaluated by summing up the subsystem contributions other than the buffer regions by the energy density analysis technique. Numerical applications demonstrate that the present DC-CCSD gives highly accurate results with drastically less computational costs with regard to the required computer memory, scratch-disk capacity, and calculation time.

    Original languageEnglish
    Article number044103
    JournalJournal of Chemical Physics
    Volume129
    Issue number4
    DOIs
    Publication statusPublished - 2008

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    Correlation methods
    Buffers
    scaling
    excitation
    buffers
    memory (computers)
    Data storage equipment
    Costs
    flux density
    costs
    orbitals
    energy

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

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    abstract = "This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory. In this DC-CCSD method, the CCSD equations are solved for all subsystems including their buffer regions with the use of the subsystem orbitals, which are obtained by the DC-Hartree-Fock method. Then, the correlation energy of the total system is evaluated by summing up the subsystem contributions other than the buffer regions by the energy density analysis technique. Numerical applications demonstrate that the present DC-CCSD gives highly accurate results with drastically less computational costs with regard to the required computer memory, scratch-disk capacity, and calculation time.",
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    AU - Nakai, Hiromi

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    N2 - This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory. In this DC-CCSD method, the CCSD equations are solved for all subsystems including their buffer regions with the use of the subsystem orbitals, which are obtained by the DC-Hartree-Fock method. Then, the correlation energy of the total system is evaluated by summing up the subsystem contributions other than the buffer regions by the energy density analysis technique. Numerical applications demonstrate that the present DC-CCSD gives highly accurate results with drastically less computational costs with regard to the required computer memory, scratch-disk capacity, and calculation time.

    AB - This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory. In this DC-CCSD method, the CCSD equations are solved for all subsystems including their buffer regions with the use of the subsystem orbitals, which are obtained by the DC-Hartree-Fock method. Then, the correlation energy of the total system is evaluated by summing up the subsystem contributions other than the buffer regions by the energy density analysis technique. Numerical applications demonstrate that the present DC-CCSD gives highly accurate results with drastically less computational costs with regard to the required computer memory, scratch-disk capacity, and calculation time.

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