Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

Hiromi Nakai, Yuji Kurabayashi, Michio Katouda, Teruo Atsumi

    Research output: Contribution to journalArticle

    29 Citations (Scopus)

    Abstract

    Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic energy densities, has been proposed in order to analyze local energy changes. This study extends the formulation of the EDA technique to extended systems, of which electronic structures are calculated under the periodic boundary condition; i.e., PBC-EDA. Numerical applications to MgO(1 0 0) and (m10) (m = 1-6) surfaces confirm the reliability and usefulness of PBC-EDA. In particular, site-dependent atomization energies evaluated by PBC-EDA are clarified to be important in comparing with bulk properties and in examining stability and/or reactivity of surface sites.

    Original languageEnglish
    Pages (from-to)132-138
    Number of pages7
    JournalChemical Physics Letters
    Volume438
    Issue number1-3
    DOIs
    Publication statusPublished - 2007 Apr 11

    Fingerprint

    flux density
    Boundary conditions
    boundary conditions
    evaluation
    Atomization
    Nuclear energy
    Electronic structure
    atomizing
    nuclear energy
    energy
    partitions
    reactivity
    electronic structure
    formulations

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Surfaces and Interfaces
    • Condensed Matter Physics

    Cite this

    Extension of energy density analysis to periodic boundary condition calculation : Evaluation of locality in extended systems. / Nakai, Hiromi; Kurabayashi, Yuji; Katouda, Michio; Atsumi, Teruo.

    In: Chemical Physics Letters, Vol. 438, No. 1-3, 11.04.2007, p. 132-138.

    Research output: Contribution to journalArticle

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