Accurate and efficient approximation to the optimized effective potential for exchange

TL;DR

This paper introduces a fast and accurate method to approximate the optimized effective potential in exchange calculations, significantly improving over existing models and enabling practical, unambiguous OEP computation for finite basis sets.

Contribution

The authors present a novel practical method to compute nearly exact OEPs from Hartree-Fock densities, outperforming all existing models in accuracy and efficiency.

Findings

The method produces OEPs nearly indistinguishable from exact solutions.

It is computationally as efficient as existing approximate potentials.

It effectively solves the long-standing black-box OEP construction problem.

Abstract

We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective potential (OEP) and, when used as an approximation to the OEP, is vastly better than all existing models. Using our method one can obtain unambiguous, nearly exact OEPs for any finite one-electron basis set at the same low cost as the Krieger-Li-Iafrate and Becke-Johnson potentials. For all practical purposes, this solves the long-standing problem of black-box construction of OEPs in exact-exchange calculations.