articleTop 1% cited
Hybrid functionals applied to extended systems
Journal of Physics Condensed Matter · 2008 · Vol. 20(6) · pp. 064201–064201
Martijn Marsman✉(University of Vienna)Joachim Paier(University of Vienna)Alessandro Stroppa(University of Vienna)Georg Kresse(University of Vienna)
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.
Advanced Chemical Physics StudiesMagnetism in coordination complexesInorganic Fluorides and Related CompoundsHybrid functionalBasis (linear algebra)ReciprocalBasis setBoundary (topology)Periodic boundary conditionsPlane waveSpace (punctuation)Density functional theorySet (abstract data type)
Funding
- Austrian Science Fund
Citations
692
FWCI
22.97
field-weighted impact
References
31
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100%
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