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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2009
, 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.
, 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.
P. Piecuch, Gour, J. R., and Wloch, M., Left-Eigenstate Completely Renormalized Equation-of-motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison with Electron-Attached and ionized Approaches, International Journal of Quantum Chemistry, vol. 109, no. 14, pp. 3268-3304, 2009.
W. Li, Piecuch, P., Gour, J. R., and Li, S., Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Approaches, The Journal of Chemical Physics, vol. 131, no. 11, 2009.
M. Ehara, Gour, J. R., and Piecuch, P., Low-Lying Valence Excited States of CNC, C₂N, N₃ and NCO Studied Using the Electron-Attached and Ionized Symmetry-Adapted Cluster Configuration-Interaction and Equation-of-Motion Coupled-Cluster Methodologies, Molecular Physics, vol. 107, no. 8-12, pp. 871-880, 2009.
J. Pittner and Piecuch, P., Method of Moments for the Continuous Transition Between the Brillouin-Wigner-Type and Rayleigh-Schrodinger-Type Multireference Coupled Cluster Theories, Molecular Physics, vol. 107, no. 08-12, pp. 1209-1221, 2009.
P. Piecuch, Zhao, Y., and Truhlar, D. G., Thermochemical Kinetics for Multi-reference Systems: Addition Reactions of Ozone, Journal of Physical Chemistry A, vol. 113, no. 19, pp. 5786-5799, 2009.
2007
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.
Y. Ge, Gordon, M. S., and Piecuch, P., Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled-Cluster Method, The Journal of Chemical Physics, vol. 127, no. 17, p. 6 pages, 2007.
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.
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.
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.
M. Wloch, Gour, J. R., and Piecuch, P., Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open- Shell Systems: A Benchmark Study, The Journal of Physical Chemistry A, vol. 111, no. 44, pp. 11359-11382, 2007.
P. Piecuch, Pimienta, I. S. O., Fan, P. - D., and Kowalski, K., New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking, in Electron Correlation Methodology, vol. 958, Washington, DC: American Chemical Sociegy, 2007.
P. Piecuch, Wloch, M., and Verandas, A. J. C., Renormalized Coupled-Cluster Methods: Theoretical Foundations and Application to Potential Function of Water, in Progress in Theoretical Chemistry and Physics, vol. 16, no. Part 1, 2007, pp. 63-121.
2006
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, 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.
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.
J. R. Gour and Piecuch, P., Efficient Formulation and Computer Implementation of the Active-Space Electron-Attached and Ionized Equation-of-Motion Coupled-Cluster Methods, Journal of Chemical Physics, vol. 125, no. 23, p. 17 pages, 2006.
P. Piecuch, Coussan, S., Ferro, Y., Trivella, A., Roubin, P., Wieczorek, R., Manca, C., Kowalski, K., Wloch, M., Kucharski, S., and Musial, M., Experimental and Theoretical UV Characterizations of Acetyloacetone and its Isomers, The Journal of Physical Chemistry A, vol. 110, no. 11, pp. 3920-3926, 2006.

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