Electronic structure via potential functional approximations

Abstract

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations.

References in corpus (2)

• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
• Leading corrections to local approximations