Dielectric Properties and Excitons for Extended Systems From Hybrid Functionals

2008

Joachim Paier, Martijn Marsman, Georg Kresse

Physical Review B Condensed Matter 78, 121201 (2008)

We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals, in particular the oscillator strength at low energy excitations is well described.

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