articleJournal of Physics Condensed MatterJan 24, 2008Closed access

Hybrid functionals applied to extended systems

MMMartijn MarsmanJPJoachim PaierASAlessandro StroppaGKGeorg Kresse

University of Vienna

Indexed incrossref

Abstract

We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree–Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree–Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.

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Topics & keywords

Topics
Keywords
  • Hybrid functional
  • Basis (linear algebra)
  • Reciprocal
  • Basis set
  • Boundary (topology)
  • Periodic boundary conditions
  • Plane wave
  • Space (punctuation)
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