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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 3-4: A Special Issue in Honour of Professor Hans-Joachim Werner
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Invited Articles

Random phase approximation correlation energies with exact Kohn–Sham exchange

Andreas Heßelmann Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, GermanyCorrespondence[email protected]
&
Andreas Görling Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany
Pages 359-372 | Received 30 Sep 2009, Accepted 06 Nov 2009, Published online: 13 Jan 2010
 
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Abstract

The random phase approximation (RPA) correlation energy is expressed in terms of the exact local Kohn–Sham (KS) exchange potential and corresponding adiabatic and nonadiabatic exchange kernels for density-functional reference determinants. The approach naturally extends the RPA method in which, conventionally, only the Coulomb kernel is included. By comparison with the coupled cluster singles doubles with perturbative triples method it is shown for a set of small molecules that the new RPA method based on KS exchange yields correlation energies more accurate than RPA on the basis of Hartree–Fock exchange.

Acknowledgements

The authors gratefully acknowledge the funding of the German Research Council (DFG), which, within the framework of its ‘Excellence Initiative’, supports the Cluster of Excellence ‘Engineering of Advanced Materials’ (www.eam.uni-erlangen.de) at the University of Erlangen-Nuremberg.

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