Electronic structure via potential functional approximations

TL;DR

This paper introduces potential-functional approximations for the universal functional in density functional theory, demonstrating that under certain conditions, these approximations can be made variational, leading to improved accuracy in orbital-free Kohn-Sham calculations.

Contribution

It derives conditions for variational potential-functional approximations and shows how their construction enhances the accuracy of kinetic energy calculations.

Findings

Potential-functional approximations can be made variational under specific conditions.

Imposing these conditions significantly improves non-interacting kinetic energy accuracy.

Enhanced methods benefit orbital-free Kohn-Sham computational efficiency.

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.