Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation

Abstract

The proper description of step structures in the exchange correlation potential, of charge localization, and a reasonable prediction of band gaps have been long-standing, serious challenges for semilocal density functionals. In practice, obtaining all of these properties from the functional derivative of an energy functional was possible only at the price of incorporating exact exchange. We here show that they can be achieved at significantly lower, semilocal computational expense by using kinetic-energy density-dependent functionals. The key to obtaining these features is a functional construction strategy that focuses on the derivative discontinuity and the density response.