Spin-density functional approach to thermodynamic and structural consistence in the charge and spin response of an electron gas

TL;DR

This paper develops a spin-density functional theory-based method to accurately compute charge and spin response functions of an electron gas, ensuring consistency with physical sum rules and including kinetic correlations.

Contribution

It introduces novel expressions for local-field factors that satisfy sum rules and incorporate kinetic correlations, providing a self-consistent scheme for response and structure calculations.

Findings

Numerical results for dielectric response in 3D and 2D electron gases.

Expressions satisfy compressibility and spin susceptibility sum rules.

Method effectively accounts for kinetic correlations.

Abstract

We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin susceptibility sum rules; (ii) keep account of kinetic correlations by means of an integration over the coupling strength; and (iii) provide a practical self-consistent scheme for evaluating linear response and liquid structure. Numerical illustrations are given for the dielectric response of the paramagnetic electron gas in both three and two dimensions.