Publications

The following are publications made possible by iCER resources. MSU faculty that would like to highlight the output of their research that's benefited from iCER resources are invited to contact us.

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A
, Gour, J. R., and Piecuch, P., Ab Initio Coupled-Cluster and Configuration Interaction Calculations for O Using V, Physical Review C, vol. 79, no. 5, 2009.
P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Papenbrock, T., and Kowalski, K., Ab Initio Coupled-Cluster Calculations for Nuclei Using Methods of Quantum Chemistry, European Physics Journal A, vol. 25, no. 1, pp. 485-488, 2006.
P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., and Papenbrock, T., Ab Initio Coupled-Cluster Study of O, Physical Review Letters, vol. 94, 2005.
P. Piecuch, Kowalski, K., Hirata, S., Wloch, M., and Windus, T. L., Active-Space Coupled-Cluster Study of Electronic States of Be 3, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.
P. Piecuch, Gour, J. R., and Wloch, M., Active-Space Equation-of=Motion Coupled-Cluster Methods for Excited States of Radicals and Other Open-Shell Systems: EA-EOMCCSDt and IP-EOMCCSDt, Journal of Chemical Physics, vol. 123, no. 13, p. 14 pages, 2005.
J. R. Gour, Piecuch, P., and Wloch, M., Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: {EA-EOMCCSDt} and {IP-EOMCCSDt}, The Journal of Chemical Physics, vol. 123, no. 13, pp. 134113–14, 2005.
Y. Ohtsuka, Piecuch, P., Gour, J. R., Ehara, M., and Nakatsuji, H., Active-Space Symmetry-Adapted-Cluster Configuration-Interaction and Equation-of-Motion Cluster Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals, The Journal of Chemical Physics, vol. 126, no. 16, p. 28 pages, 2007.
J. Zheng, Gour, J. R., Lutz, J. J., Wloch, M., Piecuch, P., and Truhlar, D. G., Application of Renormalized Coupled- Cluster Methods to Potential Function of Water, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (THEORETICA CHIMICA ACTA), vol. 120, no. 1-3, pp. 59-78, 2008.
P. Piecuch, Hirata, S., Kowalski, K., Fan, P. - D., and Windus, T. L., Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods, International Journal of Quantum Chemistry, vol. 106, no. 1, pp. 79–97, 2006.
C
P. Piecuch, Nangia, S., Truhlar, D. G., and McGuire}, M. J. {, Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-the-Motion Coupled-Cluster Method with Multi-Reference Quasi-Degenerate Perturbation Theory Near a Conical, Journal of Chemical Physics A, vol. 109, no. 51, pp. 11643-11646, 2005.
, Gour, J. R., and Piecuch, P., Center-of-Mass Problem in Truncated Configuration Interaction and Coupled-Cluster Calculations, Physical Letters B, vol. 679, no. 4, pp. 334-339, 2009.
J. Zheng, Gour, J. R., Lutz, J. J., Wloch, M., Piecuch, P., and Truhlar, D. G., A Comparative Assessment of the Perturbative and Renormalized Coupled Cluster Theories with a Non-iterative Treatment of Triple Excitations for Thermochemical Kinetics, Including a Study of Basis Set and Core Correlation E, The Journal of Chemical Physics, vol. 128, no. 4, 2008.
P. Piecuch, Chaudhuri, R. K., Freed, K. F., Hose, G., Kowalski, K., Wloch, M., Chattopadhyay, S., Mukherjee, D., Rolik, R., Szabados, A., Toth, G., and Surjan, P. R., Comparison of Low-Order Multireference Many-Body Perturbation Theories, Journal of Chemical Physics, vol. 122, no. 13, p. 9 pages, 2005.
P. Piecuch and Sherrill, C. D., A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks, Journal of Chemical Physics, vol. 122, no. 12, 2005.
A. Kinal and Piecuch, P., Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study, Journal of Physical Chemistry A, vol. 111, no. 4, pp. 734-742, 2007.
P. Piecuch, Dean, D. J., Jhorth-Jensen, M., Kowalski, K., Papenbrock, T., and Wloch, M., Coupled Cluster Approaches to Nuclei, Ground States and Excited States, Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics. Paestum, Italy, 2005.
M. Horoi, Gour, J. R., Wloch, M., Lodriguito, M. D., Brown, B. A., and Piecuch, P., Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei, Physical Review Lettters, vol. 98, no. 11, p. 4 pages, 2007.
P. Piecuch, Gour, J. R., Hjorth-Jensen}, M. {, Wloch, M., and Dean, D. J., Coupled-Cluster Calculations for Valence Systems around 16 O, Physical Review C, vol. 74, no. 2, p. 18 pages, 2006.
J. R. Gour, Piecuch, P., Hjorth-Jensen}, M. {, Wloch, M., and Dean, D. J., Coupled-cluster calculations for valence systems around O16, Physical Review C, vol. 74, p. 024310, 2006.
G. Hagen, Papenbrock, T., Dean, D. J., Schwenk, A., NHogga, A., Wloch, M., and Piecuch, P., Coupled-Cluster Theory for Three-Body Hamiltonians, Physical Review C, vol. 76, no. 3, p. 11 pages, 2007.

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