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- Copyright
- Copyright IOP Publishing Ltd
- ISSN
- 0953-8984
- eISSN
- 1361-648X
- DOI
- 10.1088/0953-8984/20/6/064201
- pmid
- 21693863
- Publisher site
- See Article on Publisher Site
Abstract
We present an overview of the description of structural, thermochemical, andelectronic properties of extended systems using several well known hybridHartreeFock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). Inaddition we address a few aspects of the evaluation of the HartreeFock exchangeinteractions in reciprocal space, relevant to all methods that employ a plane wave basis setand periodic boundary conditions.
Journal
Journal of Physics: Condensed Matter – IOP Publishing
Published: Feb 13, 2008