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The AM05 density functional applied to solids

J. Chem. Phys. 128, 084714 (2008); doi:10.1063/1.2835596

Published 29 February 2008

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Ann E. Mattsson,1 Rickard Armiento,2 Joachim Paier,3 Georg Kresse,3 John M. Wills,4 and Thomas R. Mattsson5
1Multiscale Dynamic Materials Modeling MS 1322, Sandia National Laboratories, Albuquerque, New Mexico 87185-1322, USA
2Physics Institute, University of Bayreuth, D-95440 Bayreuth, Germany
3Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria
4Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
5High Energy Density Physics Theory, MS 1186, Sandia National Laboratories, Albuquerque, New Mexico 87185-1186, USA
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. ©2008 American Institute of Physics
History: Received 19 October 2007; accepted 17 December 2007; published 29 February 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/084714/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.15.Ap
    Basis sets and related methodology (condensed matter electronic structure)
  • YEAR: 2008

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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