PyFLOSIC: Python-based Fermi-Lowdin orbital self-interaction correction

Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus, Jens Kortus, Kai Trepte, Susi Lehtola

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
Article number084104
JournalJournal of Chemical Physics
Volume153
Issue number8
Number of pages14
ISSN0021-9606
DOIs
Publication statusPublished - 28 Aug 2020
MoE publication typeA1 Journal article-refereed

Fields of Science

  • DENSITY-FUNCTIONAL THEORY
  • CONSISTENT BASIS-SETS
  • GENERALIZED GRADIENT APPROXIMATION
  • ELECTRONIC-ENERGY BANDS
  • GAUSSIAN-BASIS SETS
  • ATOMIZATION ENERGIES
  • MAGNETIC-PROPERTIES
  • LOCALIZED ORBITALS
  • SYMMETRY-BREAKING
  • METAL OXIDES
  • 116 Chemical sciences
  • 114 Physical sciences

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