Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions

Ville Havu, Volker Blum, Paula Havu, Mathias Scheffler

Research output: Contribution to journalArticleScientificpeer-review

265 Citations (Scopus)
Original languageEnglish
Pages (from-to)8367-8379
JournalJournal of Computational Physics
Volume228
Issue number22
Publication statusPublished - 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • atom-centered basis functions
  • density functional theory
  • electronic structure theory
  • numerical integration grid
  • spatial partitioning

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