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

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

1997-09-11

arxiv.org/abs/cond-mat/9709138v1

Phys. Rev. B., 1998, 57, 6879

Physics

Condensed Matter

Materials Science

4 pages, two eps figures embedded

Scientific paper

10.1103/PhysRevB.57.6879

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.

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