Thermodynamic limit of the energy density in a crystal

So Hirata, Yu Ya Ohnishi

Research output: Contribution to journalArticle

Abstract

A pedagogical, semi-rigorous proof is presented for the existence of the thermodynamic (infinite-volume) limit of the energy per volume for an electrically neutral, metallic or nonmetallic crystal. The proof is based on the demonstration of the same for individual energy components, namely, the kinetic, Coulomb, and exchange contributions to the Hartree-Fock energy as well as the correlation contribution obtained by many-body perturbation or coupled-cluster theory.

Original languageEnglish (US)
Pages (from-to)7800-7808
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number21
DOIs
StatePublished - Jun 7 2012

ASJC Scopus subject areas

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

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