Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions

Yutaka Imamura, Asuka Takahashi, Takeshi Okada, Takahisa Ohno, Hiromi Nakai

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic contributions, has been extended to periodic-boundary-condition calculations carried out by density-functional theory using plane-wave (PW) basis functions and pseudopotentials. The present analysis method, called PW-EDA, allows us to extract local-energy information by estimating atomic energy contributions. Numerical applications to an isolated molecule H2O and the adsorption of C2H2On the Si (001) - (2×1) surface confirm the reliability and usefulness of PW-EDA.

    Original languageEnglish
    Article number115136
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume81
    Issue number11
    DOIs
    Publication statusPublished - 2010 Mar 26

    Fingerprint

    plane waves
    flux density
    Boundary conditions
    boundary conditions
    nuclear energy
    Nuclear energy
    pseudopotentials
    Density functional theory
    partitions
    estimating
    density functional theory
    Adsorption
    Molecules
    adsorption
    energy
    molecules

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Electronic, Optical and Magnetic Materials

    Cite this

    Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions. / Imamura, Yutaka; Takahashi, Asuka; Okada, Takeshi; Ohno, Takahisa; Nakai, Hiromi.

    In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 11, 115136, 26.03.2010.

    Research output: Contribution to journalArticle

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