A modified localization scheme for the three-dimensional elongation method applied to large systems

Kai Liu, Yun An Yan, Feng Long Gu, Yuriko Aoki

    研究成果: Contribution to journalArticle査読

    8 被引用数 (Scopus)

    抄録

    We developed a modified localization scheme for the three-dimensional elongation method for calculations on large molecular systems. The scheme is based on the individual small dimensional elongation units, and its high efficiency is verified by test calculations on a protein molecule by using the HF/STO-3G basis set. The results show that the modified scheme performs localization about two times faster than the original scheme with the same accuracy. The acceleration increases with the system size. Therefore, the modification to the localization scheme makes the elongation method more efficient for three-dimensional large molecular calculations.

    本文言語英語
    ページ(範囲)143-147
    ページ数5
    ジャーナルChemical Physics Letters
    565
    DOI
    出版ステータス出版済み - 4 5 2013

    All Science Journal Classification (ASJC) codes

    • 物理学および天文学(全般)
    • 物理化学および理論化学

    フィンガープリント

    「A modified localization scheme for the three-dimensional elongation method applied to large systems」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル