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Journal Articles Journal of Chemical Theory and Computation Year : 2011

Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach

Abstract

We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these variants, named dRPA-II, is original to this work and closely resembles the second-order screened exchange (SOSEX) method. We discuss and clarify the connections among different RPA formulations. We derive the spin-adapted forms of all the variants for closed-shell systems, and test them on a few atomic and molecular systems with and without range separation of the electron-electron interaction.
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Dates and versions

hal-00967703 , version 1 (05-04-2014)

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János G. Angyán, Ru-Fen Liu, Julien Toulouse, Georg Jansen. Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach. Journal of Chemical Theory and Computation, 2011, 7, pp.3116. ⟨10.1021/ct200501r⟩. ⟨hal-00967703⟩
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