The AM05 density functional applied to solids

Autor(en)

Ann E. Mattsson, Rickard Armiento, Joachim Paier, Georg Kresse, John M. Wills, Thomas R. Mattsson

Abstrakt

We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al. [J. Chem. Phys.124, 154709 (2006); 125, 249901 (2006)]. This confirms the original finding that AM05 performs exceptionally well for solids and surfaces. Hartree–Fock hybrid calculations are typically an order of magnitude slower than local or semilocal density functionals such as AM05, which is of a regular semilocal generalized gradient approximation form. The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid. By comparing data from several different electronic-structure codes, we have determined that the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Sandia National Laboratories, Universität Bayreuth, Center for Computational Materials Science, CMS, Los Alamos National Laboratory

Journal

Journal of Chemical Physics

Band

128

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.2835596

Publikationsdatum

2008

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/e225cdb6-5d8a-4a59-8fe3-598b80cf2555