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

TL;DR

This paper introduces a new meta-GGA exchange-correlation functional that balances nonlocal effects at the semilocal level, achieving high accuracy across diverse properties and systems without empirical parameters.

Contribution

The authors develop a non-empirical meta-GGA functional that effectively balances nonlocality contributions, improving accuracy for various properties and systems in electronic structure calculations.

Findings

Accurately predicts thermochemistry and structural properties.

Performs well on systems like molecules, clusters, and solids.

Shows good results on challenging problems like silver trimer bending and gold cluster crossover.

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.