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  5. The AM05 density functional applied to solids

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Article
English
2008

The AM05 density functional applied to solids

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English
2008
The Journal of Chemical Physics
Vol 128 (8)
DOI: 10.1063/1.2835596

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Kresse Georg
Kresse Georg

University of Vienna

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Ann E. Mattsson
Rickard Armiento
Joachim Paier
+3 more

Abstract

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.

How to cite this publication

Ann E. Mattsson, Rickard Armiento, Joachim Paier, Kresse Georg, J. M. Wills, Thomas R. Mattsson (2008). The AM05 density functional applied to solids. The Journal of Chemical Physics, 128(8), DOI: 10.1063/1.2835596.

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Publication Details

Type

Article

Year

2008

Authors

6

Datasets

0

Total Files

0

Language

English

Journal

The Journal of Chemical Physics

DOI

10.1063/1.2835596

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