Total energy density as an interpretative tool

Morrel H. Cohen, Derek Frydel, Kieron Burke, Eberhard Engel

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

An interpretive tool is presented to analyze energy and electronic structure changes during transformations and reactions when the focus is on the study of bond formation in the spaces between atoms. This method involves the construction of the total energy density away from the nuclei from the output of Kohn-Sham computations.

Original languageEnglish (US)
Pages (from-to)2990-2994
Number of pages5
JournalJournal of Chemical Physics
Volume113
Issue number8
DOIs
StatePublished - Aug 22 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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