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Hybrid functionals applied to extended systems

Articolo
Data di Pubblicazione:
2008
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.
Tipologia CRIS:
01.01 Articolo in rivista
Elenco autori:
Stroppa, Alessandro
Autori di Ateneo:
STROPPA ALESSANDRO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/1070
Pubblicato in:
JOURNAL OF PHYSICS. CONDENSED MATTER (ONLINE)
Journal
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