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Recent Progress in Coupled Cluster Methods pp 1–36Cite as

The Yearn to be Hermitian

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 11))

Abstract

In this work we analyze hermitian aspects of methods which can offer improved numerical approximations, simpler computational evaluations or other benefits. There is a route toward approximations to the correlation problem that is neither purely perturbative, nor infinite order as is Coupled Cluster (CC), and this has certain hermitian aspects that are of interest. As perturbation theory (PT) is hermitian, we consider CCPT. The CCPT approach might be offered as an alternative to the infinite order CC approach for the reference state correlation problem itself with some advantages like, potentially, e.g., a more rapid convergence to a satisfactory answer in low order. The CCPT methods up to fifth order with the inclusion of the connected quadruple excitations have been formulated and implemented. We illustrate its results by comparison with several full configuration interaction values. For comparison purposes we also compare our new results with results obtained using the standard CC and MBPT variants like: CCSD, CCSD(T), CCSDT, CCSDTQ, MBPT2, MBPT3, MBPT4, MBPT5 and MBPT6.

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Acknowledgments

This work has been supported by the U.S. Air Force Office of Scientific Research, under grant No. FA9550-07-1-0070.

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Authors and Affiliations

  1. Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, FL, 32611-8435, USA

    Rodney J. Bartlett, Monika Musiał, Victor Lotrich & Tomasz Kuś

  2. Institute of Chemistry, University of Silesia, Szkolna 9, 40-006, Katowice, Poland

    Monika Musiał

Authors
  1. Rodney J. Bartlett
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  2. Monika Musiał
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  3. Victor Lotrich
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  4. Tomasz Kuś
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Corresponding author

Correspondence to Rodney J. Bartlett .

Editor information

Editors and Affiliations

  1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky

  2. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Ontario, Canada

    Josef Paldus

  3. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Jirí Pittner

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Bartlett, R.J., Musiał, M., Lotrich, V., Kuś, T. (2010). The Yearn to be Hermitian. In: Cársky, P., Paldus, J., Pittner, J. (eds) Recent Progress in Coupled Cluster Methods. Challenges and Advances in Computational Chemistry and Physics, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2885-3_1

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