Hybrid functionals applied to extended systems
- Author(s)
- Martijn Marsman, Joachim Paier, Alessandro Stroppa, Georg Kresse
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Center for Computational Materials Science, CMS
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 20
- No. of pages
- 9
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/20/6/064201
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/hybrid-functionals-applied-to-extended-systems(7278ee34-ec2c-4f28-919d-61c9fc7bad6f).html