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

E Fabiano (1, 2) , L.A. Constantin (1) , A. Terentjevs (2) , Fabio Della Sala (1, 2) , P. Cortona (3)

1 Center for Biomolecular Nanotechnologie
2 CNR NANO - Istituto Nanoscienze [Modena]
3 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

We assess the Tognetti–Cortona–Adamo (TCA) generalized gradient approximation correlation functional (Tognetti et al. in 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 PBEsolb 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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

E Fabiano, L.A. Constantin, A. Terentjevs, Fabio Della Sala, P. Cortona. Assessment of the TCA functional in computational chemistry and solid‑state physics. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, ⟨10.1007/s00214-015-1740-5⟩. ⟨hal-01260171⟩