Assessing the performance of recent density functionals for bulk solids

• DOI: 10.1103/physrevb.79.155107
• Publication Date: 2009-04-10T20:55:29Z
• Authors: Gábor I. Csonka; John P. Perdew; Adrienn Ruzsinszky; Pier H. T. Philipsen; Sébastien Lebègue; Joachim Paier; Oleg A. Vydrov; János G. Ángyán
• Keywords: Lattice constant

We assess the performance of recent density functionals for exchange-correlation energy a nonmolecular solid, by applying accurate calculations with GAUSSIAN, BAND, and VASP codes to test set 24 solid metals nonmetals. The tested are modified Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), second-order GGA (SOGGA), Armiento-Mattsson 2005 (AM05) GGA. For completeness, we also more standard functionals: local approximation, original PBE GGA, Tao-Perdew-Staroverov-Scuseria meta-GGA. find that solids reach high accuracy bulk properties (lattice constant modulus). cohesive energy, is better than PBEsol overall, as expected, but actually alkali halides. fair comparison calculated experimental results, consider zero-point phonon finite-temperature effects ignored many workers. show how GAUSSIAN basis sets inaccurate reference data may affect rating quality functionals. results AM05 perform somewhat differently from each other metal, alkaline-earth halide crystals (where maximum value reduced about 2), very similarly most it often 1). Our explanation this consistent importance nonlocality in regions core-valence overlap.