Hybrid functionals applied to extended systems

Autor(en)

Martijn Marsman, Joachim Paier, Alessandro Stroppa, Georg Kresse

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Center for Computational Materials Science, CMS

Journal

Journal of Physics: Condensed Matter

Band

20

Anzahl der Seiten

9

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/20/6/064201

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/7278ee34-ec2c-4f28-919d-61c9fc7bad6f