DOI: 10.1002/qua.21198. New perspectives on unitary coupled‐cluster theory

New perspectives on unitary coupled‐cluster theory

10.1002/qua.21198

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractThe advantages and possibilities of a unitary coupled‐cluster (CC) theory are examined. It is shown that using a unitary parameterization of the wave function guarantees agreement between a sum‐over‐states polarization propagator and response theory calculation of properties of arbitrary order, as opposed to the case in conventional CC theory. Then, using the Zassenhaus expansion for noncommuting exponential operators, explicit diagrams for an extensive and variational method based on unitary CC theory are derived. Possible extensions to the approximations developed are discussed as well. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

Bibliography

Taube, A. G., & Bartlett, R. J. (2006). New perspectives on unitary coupledâcluster theory. International Journal of Quantum Chemistry, 106(15), 3393â3401. Portico.

Authors 2

Andrew G. Taube (first)
Rodney J. Bartlett (additional)

References 32 Referenced 216

10.1016/B978-044451719-7/50085-8
10.1063/1.1783212
{'key': 'e_1_2_5_4_2', 'first-page': '149', 'volume': '35', 'author': 'Sekino H.', 'year': '1999', 'journal-title': 'Adv Chem Phys'} / Adv Chem Phys by Sekino H. (1999)
10.1103/RevModPhys.35.710
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Dates

Type	When
Created	19 years ago (Aug. 2, 2006, 2:11 p.m.)
Deposited	1 year, 11 months ago (Sept. 13, 2023, 7:52 p.m.)
Indexed	4 days, 8 hours ago (Aug. 21, 2025, 1:04 p.m.)
Issued	19 years, 7 months ago (Jan. 1, 2006)
Published	19 years, 7 months ago (Jan. 1, 2006)
Published Online	19 years ago (Aug. 1, 2006)
Published Print	19 years, 7 months ago (Jan. 1, 2006)

Funders 0

None

BibTeX

@article{Taube_2006, title={New perspectives on unitary coupled‐cluster theory}, volume={106}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.21198}, DOI={10.1002/qua.21198}, number={15}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Taube, Andrew G. and Bartlett, Rodney J.}, year={2006}, month=jan, pages={3393–3401} }

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