Publication Date:
2013
abstract:
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.
Iris type:
01.01 Articolo in rivista
Keywords:
density functional theory; dft; meta-GGA; exchange-correlation functional; BLOC
List of contributors:
Fabiano, Eduardo; DELLA SALA, Fabio
Published in: