Laplacian-level meta-generalized gradient approximation for solid and liquid metals

Abstract

Modern meta-GGAs based on the local kinetic energy density can predict properties of diverse systems with near experimental accuracy, but unexpectedly describe properties of metallic solids poorly due to their underestimation of screening in metals. In this work, the authors replace the kinetic energy dependence of a sophisticated meta-GGA with an approximation based on the electronic density gradient and Laplacian. This Laplacian-level meta-GGA is tested on a diverse set of solid-state properties: geometries, cohesive energies, bulk moduli, ferromagnetic moments, monovacancy formation energies, and formation enthalpies. Most deficiencies of the parent meta-GGA in describing metals are remedied with its Laplacian-level variant.