4.6 Article

Spin flipping in ring-coupled-cluster-doubles theory

期刊

CHEMICAL PHYSICS LETTERS
卷 510, 期 1-3, 页码 147-153

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ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.04.101

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  1. Deutsche Forschungs gemeinschaft (DFG) through the Center for Functional Nanostructures (CFN) [C3.3]
  2. CoE Centre for Theoretical and Computational Chemistry [179568/V30]
  3. Norwegian Research Council [197446/V30]

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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. (C) 2011 Elsevier B.V. All rights reserved.

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