1 Department of Chemistry, Faculty of Science, Aarhus University, Aarhus University2 Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für Technologie3 Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo4 Aarhus Institute of Advanced Studies, Centers at the university level, Aarhus University5 Aarhus Institute of Advanced Studies, Centers at the university level, Aarhus University
We report a critical analysis and comparison of a variety of random-phase-approximation (RPA) based approaches to determine the electronic ground-state energy. Interrelations between RPA variants are examined by numerical examples with particular attention paid to the role of spin-flipped excitations and the behaviour of the adiabatic-connection integrands where appropriate. In general, it is found that RPA variants that include Hartree–Fock exchange contributions are unsuitable as generally applicable methods for the determination of correlation energies. Of the remaining methods only the direct RPA and RPA with second-order screened exchange are recommended for general use.
Chemical Physics Letters, 2011, Vol 510, Issue 1-3, p. 147-153