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

Hiromi Nakai*, Yuji Kurabayashi, Michio Katouda, Teruo Atsumi

*この研究の対応する著者

研究成果: Article査読

31 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)132-138
ページ数7
ジャーナルChemical Physics Letters
438
1-3
DOI
出版ステータスPublished - 2007 4 11

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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