Document Detail


Assessing modern GGA functionals for solids.
MedLine Citation:
PMID:  23135534     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
We present periodic calculations carried out with Gaussian-type basis sets on a test set of 21 solids with nine exchange-correlation functionals, extending previous works performed with two parameter-free correlation functionals (TCA and revTCA) which showed promising results for molecules in terms of key structural and energetic properties. Two LDAs and seven GGAs were considered for the prediction of equilibrium lattice constants, bulk moduli, and cohesive energies, using the same test set for all properties when possible. The effect of combining the TCA correlation with exchange potentials other than the PBE form originally used is also addressed. We find that the previously noted good accuracy of the parameter-free TCA functional for molecules also holds for solids, as long as a modified form of the exchange potential that is more biased towards solids than PBE is taken into account. In particular, the PBEsolTCA functional performs well overall for the three key structural and energetic properties considered here.
Authors:
Frédéric Labat; Eric Brémond; Pietro Cortona; Carlo Adamo
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-8
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Laboratoire d'Électrochimie, Chimie des Interfaces et Modélisation pour l'Énergie, UMR CNRS 7575, ENSCP-Chimie Paristech, 11 rue P. et M. Curie, Paris Cedex 05, 75231, France, frederic-labat@chimie-paristech.fr.
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