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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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