Exchange and correlation as a functional of the local density of states

TL;DR

This paper introduces a new exchange-correlation functional depending on the local density of states, derived from first principles, with a practical form involving single-electron orbitals.

Contribution

It proposes a novel functional $E_{xc}[ ho( , , ext{energy})]$ based on the local density of states, with a first-principles parametrization and explicit derivative formula.

Findings

Functional depends on local density of states

First-principles parametrization scheme

Explicit formula for functional derivative

Abstract

A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first principles, based on the decomposition of the exchange-correlation hole in scattering states of different relative energies. In its practical Kohn-Sham-like form, the single-electron orbitals become the independent variables, and an explicit formula for the functional derivative is obtained.