Efficient two-component relativistic method for large systems

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author's group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.

    Original languageEnglish
    Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
    PublisherAmerican Institute of Physics Inc.
    Volume1702
    ISBN (Electronic)9780735413498
    DOIs
    Publication statusPublished - 2015 Dec 31
    EventInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece
    Duration: 2015 Mar 202015 Mar 23

    Other

    OtherInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
    CountryGreece
    CityAthens
    Period15/3/2015/3/23

    Keywords

    • divideand-conquer
    • infinite-order Douglas-Kroll-Hess
    • local unitary transformation
    • two-component relativistic theory

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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  • Cite this

    Nakai, H. (2015). Efficient two-component relativistic method for large systems. In International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 (Vol. 1702). [090030] American Institute of Physics Inc.. https://doi.org/10.1063/1.4938838