Potential-driven adiabatic connection in density functional theory

TL;DR

This paper introduces a potential-driven adiabatic connection approach in density functional theory, demonstrating that modeling exchange-correlation holes for all densities can avoid errors from density approximations and aiding the development of new DFT approximations.

Contribution

It presents a novel potential-driven adiabatic connection method that enables constructing improved density functional approximations.

Findings

Density functional approximations avoid errors from density inaccuracies.

The potential-driven adiabatic connection can be used to develop new DFT methods.

Modeling exchange-correlation holes for all densities is effective.

Abstract

As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary errors by falsifying the density. In fact, this is not true: by modelling the exchange-correlation holes for all densities, density functional approximations avoid this problem. The technique used to show it is a potential-driven adiabatic connection which hopefully will also permit constructing new approximations in the spirit of DFT.