Performance of Generalized Gradient Approximations with Nearly Correct Asymptotic Potentials on Molecular and Solid-State Properties*

The recently developed nearly correct asymptotic potential (NCAP) and its predecessor (CAP) are generalized gradient approximations (GGAs) for exchange and correlation designed to capture the asymptotic behavior of the exchange potential [1,2]. Compared to more common GGAs, they improve the description of frequency-dependent response properties in molecules, yet provide good accuracy of thermodynamic and kinetic properties. NCAP incorporates a potential shift accounting for the derivative discontinuity of the potential and has an overall performance, for molecules, competitive with current meta-GGAs. In this work, we present and discuss the performance of these GGAs on extensive tests involving lattice constants, bulk moduli, and cohesive energies for a set of solids and compare that performance with molecular results.

1. J. Carmona-Espíndola, J. L. Gázquez, A. Vela, S. B. Trickey, J. Chem. Th. Comput. Submitted.
2. J. Carmona-Espíndola, J. L. Gázquez, A. Vela, S. B. Trickey, J. Chem. Phys. 142, 054105 (2015).