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Efficient, long-range correlation from occupied wave functions only
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DOI：10.1103/PhysRevB.84.241108.png)
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摘要
En 中文
Via continuum mechanics [J. Tao, X. Gao, G. Vignale, and I. V. Tokatly, Phys. Rev. Lett. 103, 086401 (2009)] with direct random phase approximation (dRPA) screening, we develop a numerically efficient general-geometry electronic exchange-correlation energy functional. It gives correct asymptotic power laws for dispersion interactions between insulators or metals. As a numerical example we obtain the full binding energy curves (epsilon) over bar (D) for parallel metal slabs of small but finite thickness: At all separations D our (epsilon) over bar (D) agrees better with full dRPA correlation calculations than does the local density approximation, while being much more efficient than full dRPA correlation.
Keyword:
DENSITY FUNCTIONALS
ENERGY
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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