Quasi-local-density approximation for a van der Waals energy functional

TL;DR

This paper proposes a novel quasi-local density approximation method to accurately compute van der Waals energies within a density functional framework, bridging the gap between RPA and LDA approaches.

Contribution

It introduces a new approach approximating the bare response function locally and solving a nonlocal screening equation, capturing van der Waals interactions in inhomogeneous systems.

Findings

The method reproduces van der Waals energies for separated neutral subsystems.

It provides a unified framework bridging RPA and LDA.

The approach remains reasonable across different subsystem separations.

Abstract

We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$ of an inhomogeneous electronic system can be derived by making a quasilocal approximation for the {\it interacting} density-density response function $\chi (\vec{r},\vec{r} ^{\prime},\omega)$, then using the fluctuation-dissipation theorem and a Feynman coupling-constant integration to generate $E_{xc}$. The first new idea proposed here is to use the same approach except that one makes a quasilocal approximation for the {\it bare} response $\chi ^{0}$, rather than for $\chi $. The interacting response is then obtained by solving a nonlocal screening integral equation in real space. If the nonlocal screening is done at the time-dependent Hartree level, then the resulting energy is an approximation to the full inhomogeneous RPA energy: we show here that the inhomogeneous RPA correlation energy contains a van der Waals term for the case of widely-separated neutral subsystems. The second new idea is to use a particularly simple way of introducing LDA-like local field corrrections into the screening equations, giving a theory which should remain reasonable for all separations of a pair of subsystems, encompassing both the van der Waals limit much as in RPA and the bonding limit much as in LDA theory.