Nonlocal density functionals and the linear response of the homogeneous electron gas

TL;DR

This paper analyzes the linear response of the homogeneous electron gas using nonlocal density functionals, specifically ADA and WDA, identifying their limitations and proposing improvements for better practical applications.

Contribution

The paper derives a new expression for the WDA response function, compares it with Monte-Carlo data, and suggests modifications to enhance its accuracy in the homogeneous limit.

Findings

ADA yields correct linear response for uniform electron gas

WDA is exact for one-electron systems but has limitations in the homogeneous limit

Proposed modifications improve WDA's response function in both limits

Abstract

The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct linear response function of the uniform electron gas. WDA is constructed so that it is exact in the limit of one-electron systems. We derive an expression for the linear response of the uniform gas in the WDA, and calculate it for several flavors of WDA. We then compare the results with the Monte-Carlo data on the exchange-correlation local field correction, and identify the weak points of conventional WDA in the homogeneous limit. We suggest how the WDA can be modified to improve the response function. The resulting approximation is a good one in both opposite limits, and should be useful for practical nonlocal density functional calculations.