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 journalArticlepeer-review

    18 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 2010

    All Science Journal Classification (ASJC) codes

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

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