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.
Hybrid functionals applied to extended systems
Stroppa A;
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
