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arXiv · 0812.3302

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation

Julien Toulouse·Iann C. Gerber·Georg Jansen·Andreas Savin·János G. Ángyán
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Abstract

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly-bound van der Waals systems, as demonstrated on the challenging cases of the dimers Be$_2$ and Ne$_2$.

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Julien Toulouse, Iann C. Gerber, Georg Jansen, Andreas Savin, János G. Ángyán. 2009-03-03. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. https://doi.org/10.1103/physrevlett.102.096404

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