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Coupled Cluster Theories for Strongly Correlated Molecular Systems

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Strongly Correlated Systems

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 176))

Abstract

The basic aspects of coupled cluster (CC) theories are reviewed from the perspective of its applicability to molecular systems with strong many-body correlation effects. In practice strong correlation refers to systems where the corresponding wavefunctions are characterized by multiconfigurational character corresponding to collective excitations from the reference function/functions. Several CC formalisms specifically designed to tackle these situations are discussed. These include single reference CC methodologies accounting for high-rank excitations and multireference CC approaches. Special attention is paid to non-iterative methods, which provide a widely accepted compromise between accuracy and numerical cost. We also discuss major theoretical and computational challenges which have to be addressed for the future developments of CC methodologies.

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Acknowledgments

One of us (KK) would like to thank the Editors for an invitation to contribute a chapter to the present volume. This work has been supported by the Extreme Scale Computing Initiative (KK, KBN), a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. The Pacific Northwest National Laboratory is operated for the US Department of Energy by the Battelle Memorial Institute under Contract DE-AC06.76RLO-1830. J. B. and J. P. acknowledge the support of the Granting agency of the Czech Republic (Project No. 208/11/2222).

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Authors and Affiliations

  1. William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington, 99352, USA

    Karol Kowalski & Kiran Bhaskaran-Nair

  2. J.Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, CZ-18223, Prague 8, Czech Republic

    Jiří Brabec & Jiří Pittner

Authors
  1. Karol Kowalski
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  2. Kiran Bhaskaran-Nair
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  3. Jiří Brabec
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  4. Jiří Pittner
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Correspondence to Karol Kowalski .

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Editors and Affiliations

  1. Dipartimento di Fisica "E.R. Caianiello", Università degli Studi di Salerno, Via Ponte don Melillo, Fisciano (SA), 84084, Italy

    Adolfo Avella

  2. Dipartimento di Fisica "E.R. Caianiello", Università degli Studi di Salerno, Via Ponte don Melillo, Fisciano (SA), 84084, Italy

    Ferdinando Mancini

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Kowalski, K., Bhaskaran-Nair, K., Brabec, J., Pittner, J. (2013). Coupled Cluster Theories for Strongly Correlated Molecular Systems. In: Avella, A., Mancini, F. (eds) Strongly Correlated Systems. Springer Series in Solid-State Sciences, vol 176. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-35106-8_9

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