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We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This nonempirical functional shows good accuracy for a broad palette of properties (thermochemistry, structural properties) and systems (molecules, metal clusters, surfaces, and bulk solids). The accuracy for several well-known problems in electronic structure calculations, such as the bending potential of the silver trimer and the dimensional crossover of anionic gold clusters, is also demonstrated. The inclusion of empirical dispersion corrections is finally discussed and analyzed.
American Chemical Society
Publication date: 
14 May 2013

Lucian A Constantin, Eduardo Fabiano, F Della Sala

Biblio References: 
Volume: 9 Issue: 5 Pages: 2256-2263
Journal of chemical theory and computation