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The AM05 density functional applied to solids
Sandia National Laboratories, Albuquerque, New Mexico, USA .
University of Bayreuth, Germany .
University of Vienna, Austria .
University of Vienna, Austria .
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2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 8, 084714- p.Article in journal (Refereed) Published
Abstract [en]

We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B 72, 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. (C) 2008 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2008. Vol. 128, no 8, 084714- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86297DOI: 10.1063/1.2835596ISI: 000254047200053OAI: diva2:576374
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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