Density functional scheme for calculating the pair density

TL;DR

This paper introduces a density functional approach for calculating pair densities using a constrained-search method, resulting in a modified Hartree-Fock equation that incorporates kinetic contributions of exchange-correlation energy.

Contribution

It presents a novel density functional scheme that explicitly includes the kinetic contribution of exchange-correlation energy in pair density calculations.

Findings

Derivation of a single-particle equation resembling a modified Hartree-Fock equation.

Proposal of a practical form for the kinetic contribution using scaling relations.

Framework enables more accurate pair density calculations in density functional theory.

Abstract

The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic contribution of the exchange-correlation energy functional as the correlation potential. The practical form of the kinetic contribution is also proposed with the aid of the scaling relations of the kinetic energy functionals.