Energy density analysis with Kohn-Sham orbitals

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    88 Citations (Scopus)

    Abstract

    We have proposed a new technique analyzing the results of the density functional theory calculations in the Kohn-Sham (KS) approach. It is named the energy density analysis (EDA), which partitions the total energy of the molecular system into atomic energies. The EDA involves two partition schemes. One is for the exchange-correlation energy computed by the numerical quadrature method with the grid points. The other is for the kinetic, nuclear attraction, Coulomb, and exact exchange energies computed by the analytical integration with the KS orbitals. Numerical applications of the EDA to H2O molecule confirm its reliability and usefulness.

    Original languageEnglish
    Pages (from-to)73-79
    Number of pages7
    JournalChemical Physics Letters
    Volume363
    Issue number1-2
    DOIs
    Publication statusPublished - 2002 Sep 2

    Fingerprint

    Nuclear energy
    Density functional theory
    flux density
    orbitals
    Molecules
    Kinetics
    partitions
    nuclear energy
    quadratures
    attraction
    energy transfer
    grids
    density functional theory
    energy
    kinetics
    molecules

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this

    Energy density analysis with Kohn-Sham orbitals. / Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 363, No. 1-2, 02.09.2002, p. 73-79.

    Research output: Contribution to journalArticle

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