Journal of Physics Condensed Matter 20(6): 064201-064201
Article 2008 English
Authors
MM
Martijn Marsman
JP
Joachim Paier
AS
Alessandro Stroppa
Abstract
1 min read
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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