Extending Hirshfeld-I to bulk and periodic materials

Danny E. P. Vanpoucke*, Patrick Bultinck, Isabel Van Driessche

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)405-417
Number of pages13
JournalJournal of Computational Chemistry
Volume34
Issue number5
DOIs
Publication statusPublished - 15 Feb 2013

Keywords

  • Hirshfeld
  • solids
  • pseudopotentials
  • atoms in molecules
  • ceria
  • diamond
  • graphite
  • graphene
  • DENSITY-FUNCTIONAL THEORY
  • AUGMENTED-WAVE METHOD
  • ATOMIC CHARGES
  • MOLECULAR-CRYSTALS
  • NUMBER
  • PSEUDOPOTENTIALS
  • LOCALIZATION
  • DEFINITION
  • SURFACES
  • INDEXES

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