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Get Free AccessWe 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.
Martijn Marsman, Joachim Paier, Alessandro Stroppa, Kresse Georg (2008). Hybrid functionals applied to extended systems. Journal of Physics Condensed Matter, 20(6), pp. 064201-064201, DOI: 10.1088/0953-8984/20/6/064201.
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Type
Article
Year
2008
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
Journal of Physics Condensed Matter
DOI
10.1088/0953-8984/20/6/064201
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