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arXiv · 1305.3719

Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality

L. A. Constantin·E. Fabiano·F. Della Sala
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Abstract

We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical 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.

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L. A. Constantin, E. Fabiano, F. Della Sala. 2013-05-16. Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality. https://doi.org/10.1021/ct400148r

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