Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

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...

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Published inJournal of chemical theory and computation Vol. 7; no. 10; pp. 3116 - 3130
Main Authors Ángyán, János G, Liu, Ru-Fen, Toulouse, Julien, Jansen, Georg
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 11.10.2011
Subjects
Chemical Physics
Chemical Sciences
Computational Physics
or physical chemistry
Physics
Quantum Electronic Structure
Theoretical and
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Summary: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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ISSN:1549-9618
1549-9626
DOI:10.1021/ct200501r