Elongation cutoff technique armed with quantum fast multipole method for linear scaling

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

    Research output: Contribution to journalArticle

    26 Citations (Scopus)

    Abstract

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree- Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme.

    Original languageEnglish
    Pages (from-to)2515-2525
    Number of pages11
    JournalJournal of Computational Chemistry
    Volume30
    Issue number15
    DOIs
    Publication statusPublished - Nov 30 2009

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Computational Mathematics

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