Tractable non-local correlation density functionals for flat surfaces and slabs

Details Tractable non-local correlation density functionals for flat surfaces and slabs Tractable non-local correlation density functionals for flat surfaces and slabs

2000-01-29

arxiv.org/abs/cond-mat/0001429v1

Physics

Condensed Matter

10 pages, 6 figures

Scientific paper

10.1103/PhysRevB.62.6997

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate the resulting expressions in the case of flat surfaces, a method leading to an order reduction in computational complexity, is presented. Results for the interaction of two parallel jellium slabs are shown to agree with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123 1999). The method is easy to use; its input consists of the electron density of the system, and we show that it can be successfully approximated by the electron densities of the interacting fragments. Results for the surface correlation energy of jellium compare very well with those of other studies. The correlation-interaction energy between two parallel jellia is calculated for all separations d, and substantial saturation effects are predicted.

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