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New Alternatives for Electronic Structure Calculations: Renormalized, Extended, and Generalized Coupled-Cluster Theories

  • Conference paper
Advanced Topics in Theoretical Chemical Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 12))

Abstract

New single-reference coupled-cluster (CC) methods that can be applied to quasi-degenerate electronic states and molecular potential energy surfaces involving bond breaking and that can provide the virtually exact results for many-electron systems are reviewed. Three types of approaches are discussed: (i) the renormalized CC methods, which represent the approximate variants of the more general formalism of the method of moments of coupled-cluster equations (MMCC), (ii) the extended CC (ECC) methods, and (iii) the generalized CC (GCC) theory, in which many-electron wave functions are represented by the exponential cluster expansions involving general two-body operators. The main idea of the renormalized CC and other MMCC theories is that of the noniterative energy corrections which, when added to the energies obtained in the standard CC calculations, such as CCSD (CC singles and doubles), recover the exact or virtually exact energies. It is demonstrated that the completely renormalized CCSD(T) and CCSD(TQ) methods and their quadratic MMCC analogs represent “blackbox” approaches, which are capable of removing the failing of the standard CCSD, CCSD(T), and similar methods at larger internuclear separations. The ECC methods, in which products involving low-order cluster components mimic the effects of higher-order clusters, are based on the idea of optimizing two cluster operators. It is shown that the ECC methods with singles and doubles (ECCSD), including the quadratic and bilinear ECCSD theories, provide great improvements in the poor description of multiple bond breaking by the standard CC approaches. Finally, we provide strong arguments that the GCC theory may represent the exact many-body formalism. This result may have a significant impact on future quantum calcalatems for many-electron and other pairwise interacting many-fermion systems.

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Authors and Affiliations

  1. Department of Chemistry, Michigan State University, East Lansing, Michigan, 48824, USA

    Piotr Piecuch (Alfred P. Sloan Research Fellow), Karol Kowalski, Peng-Dong Fan & Ian S. O. Pimienta

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  1. Piotr Piecuch
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  2. Karol Kowalski
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  3. Peng-Dong Fan
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  4. Ian S. O. Pimienta
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Correspondence to Piotr Piecuch .

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Editors and Affiliations

  1. Laboratoire de Chimie Physique, Université Pierre et Marie Curie, Paris, France

    Jean Maruani (Director of Research at CNRS, President of CMOA) (Director of Research at CNRS, President of CMOA)

  2. Laboratoire de Photophysique Moléculaire, Université Paris-Sud, Orsay, France

    Roland Lefebvre

  3. Department of Quantum Chemistry, University of Uppsala, Sweden

    Erkki J. Brändas

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© 2003 Springer Science+Business Media Dordrecht

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Piecuch, P., Kowalski, K., Fan, PD., Pimienta, I.S.O. (2003). New Alternatives for Electronic Structure Calculations: Renormalized, Extended, and Generalized Coupled-Cluster Theories. In: Maruani, J., Lefebvre, R., Brändas, E.J. (eds) Advanced Topics in Theoretical Chemical Physics. Progress in Theoretical Chemistry and Physics, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0635-3_6

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  • DOI: https://doi.org/10.1007/978-94-017-0635-3_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-6401-1

  • Online ISBN: 978-94-017-0635-3

  • eBook Packages: Springer Book Archive

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