Improved hybrid functional for solids: The HSEsol functional

Autor(en)

Laurids Schimka, Judith Harl, Georg Kresse

Abstrakt

We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew-Burke-Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces. We present lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems, as well as atomization energies for the molecular G2-1 test set. Compared to HSE, significant improvements are found for lattice constants and atomization energies of solids, but atomization energies of molecules are slightly worse than for HSE. Additionally, we present zeropoint anharmonic expansion corrections to the lattice constants and bulk moduli, evaluated from ab initio phonon calculations.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Physics

Band

134

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.3524336

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/446932bd-01e6-4b57-a75e-d103e4e30370