Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems

Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    40 Citations (Scopus)

    Abstract

    Current state of development of the elongation method originally proposed by Imamura is presented. Recent progress in methodology, including geometry optimization and employment of the fast multiple method, is highlighted. The accuracy and efficiency of the elongation method as compared to exact canonical Hartree-Fock and Kohn-Sham approaches are discussed. Potential applications are illustrated by wide range of calculations for model systems. The elongation calculations are demonstrated to be much more efficient compared to the conventional ones with high accuracy maintained. The elongation CPU time is shown by the model calculations as linear or sub-linear scaling for quasi-one-dimensional systems. Future work of development into post-Hartree-Fock methodologies are pointed out.

    Original languageEnglish
    Pages (from-to)1603-1619
    Number of pages17
    JournalJournal of Computational Chemistry
    Volume27
    Issue number13
    DOIs
    Publication statusPublished - Oct 1 2006

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Computational Mathematics

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