Hybrid Functionals Applied to Extended Systems

2008

Martijn Marsman, Joachim Paier, Alessandro Stroppa, Georg Kresse

Journal of Physics: Condensed Matter 20, 064201 (2008)

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.