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American Physical Society, Physical Review Letters, 9(102), 2009

DOI: 10.1103/physrevlett.102.096404

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

Journal article published in 2009 by Julien Toulouse, Iann C. Gerber ORCID, Georg Jansen, Andreas Savin, János G. Ángyán ORCID, János G. Angyán
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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 ${\mathrm{Be}}_{2}$ and ${\mathrm{Ne}}_{2}$.