Assessment of the TCA functional in computational chemistry and solid-state physics

TL;DR

This paper evaluates the TCA correlation functional's accuracy across various electronic systems, highlighting its strengths in modeling surface energies and its compatibility with different exchange functionals for broad applications.

Contribution

It provides a comprehensive assessment of the TCA functional's performance in both molecular and solid-state systems, demonstrating its versatility and accuracy.

Findings

Accurately models jellium surface correlation energies.

Provides realistic quantum oscillations and surface effects in jellium clusters.

When combined with certain exchange functionals, yields good results for diverse properties.

Abstract

We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find that, even if the TCA functional is not exact for the uniform electron gas, it is very accurate for the jellium surface correlation energies and it gives a realistic description of the quantum oscillations and surface effects of various jellium clusters, that are important model systems in computational chemistry and solid-state physics. When the TCA correlation is combined with the non-empirical PBEint, Wu-Cohen, and PBEsol$_b$ exchange functionals, the resulting exchange-correlation approximations provide good performances for a broad palette of systems and properties, being reasonably accurate for thermochemistry and geometry of molecules, transition metal complexes, non-covalent interactions,equilibrium lattice constants, bulk moduli, and cohesive energies of solids.