Elongation cutoff technique at Kohn-Sham level of theory

Jacek Korchowiec, Piotr De Silva, Marcin Makowski, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    17 Citations (Scopus)

    Abstract

    The elongation cutoff technique ELG/C belongs to fragmentation methods. It uses the concept of locality and takes into account the sparsity of Kohn- Sham (KS) matrix in regionally localized molecular orbital basis set. In this article, a linear-scaling implementation of ELG/C method at Kohn-Sham (KS) level of theory is presented. Its efficiency and accuracy is discussed for model system. The ELG/C S scheme is based on local exchange-correlation space approximation. Such approximation improves efficiency of the method and does not introduce a significant error. The current analysis includes the overall CPU (central processing unit) time and its most time consuming steps. The obtained results indicate that the ELG/C is a very efficient and accurate computational scheme.

    Original languageEnglish
    Pages (from-to)2130-2139
    Number of pages10
    JournalInternational Journal of Quantum Chemistry
    Volume110
    Issue number12
    DOIs
    Publication statusPublished - Oct 1 2010

    Fingerprint

    elongation
    Elongation
    cut-off
    Molecular orbitals
    approximation
    Program processors
    central processing units
    molecular orbitals
    fragmentation
    scaling
    matrices

    All Science Journal Classification (ASJC) codes

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

    Cite this

    Elongation cutoff technique at Kohn-Sham level of theory. / Korchowiec, Jacek; De Silva, Piotr; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko.

    In: International Journal of Quantum Chemistry, Vol. 110, No. 12, 01.10.2010, p. 2130-2139.

    Research output: Contribution to journalArticle

    Korchowiec, Jacek ; De Silva, Piotr ; Makowski, Marcin ; Gu, Feng Long ; Aoki, Yuriko. / Elongation cutoff technique at Kohn-Sham level of theory. In: International Journal of Quantum Chemistry. 2010 ; Vol. 110, No. 12. pp. 2130-2139.
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    AU - Aoki, Yuriko

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