Hybrid Functionals Applied to Extended Systems

Overview

Journal J Phys Condens Matter

Specialties Biophysics
Biotechnology

Date 2011 Jun 23

PMID 21693863

Citations 35

Authors

M Marsman

J Paier

A Stroppa

G Kresse

Affiliations

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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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