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.

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.

2008

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.

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.

C. J. Cramer, Gour, J. R., Kinal, A., Wloch, M., Piecuch, P., Shahi, A. R. M., and Gagliardi, L., “Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Diozygen Complexes”, The Journal of Physical Chemistry, vol. 112, no. 16, pp. 3754-3767, 2008.

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.

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.

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.

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.

T. Papenbrock, Dean, D. J., Gour, J. R., Hagen, G., Hjorth-Jensen}, M. {, and Wloch, M., “Coupled Cluster Theory for Nuclei”, International Journal of Modern Physics B, vol. 20, no. 30-31, pp. 5338-5345, 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, Gour, J. R., and Wloch, M., “Extension of the Active-Space Equation-of- Motion Coupled-Cluster Methods to Radical Systems: The EA-EOMCCSDt and IPEOMCCSDt Approaches”, International Journal of Quantum Chemistry, vol. 106, no. 14, pp. 2854-2874, 2006.

P. Piecuch, Wloch, M., Lodriguito, M., and Gour, J. R., “Non-iterative Coupled-Cluster Methods for Excited Electronic States”, in Progress in Theoretical Chemistry and Physics, vol. 15, 2006, pp. 45-106.

P. Piecuch, Wloch, M., Gour, J. R., and Kinal, A., “Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals”, Chemical Physics Letters, vol. 418, pp. 467–474, 2006.

P. Piecuch, Wloch, M., Logriguito, M. D., and Gour, J. R., “Two New Classes of Non-Iterative Coupled-Cluster Methods Derived from the Method of Moments of Coupled-Cluster Equations”, Molecular Physics, vol. 104, no. 13 & 14, pp. 2149-2172, 2006.

2005

M. Włoch, Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Piecuch, P., “Ab Initio Coupled-Cluster Study of 16O”, Physical Review Letters, vol. 94, no. 21, p. 212501, 2005.

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, 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.

P. Piecuch, Wloch, M., Gour, J. R., Dean, D. J., Hjorth-Jensen}, M. {, and Papenbrock, T., “Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open-Shell Nuclei”, American Institute of Physics, vol. 777. American Institute of Physics, Melville, NY, pp. 28-45, 2005.

P. Piecuch, Wloch, M., Gour, J. R., and Kowalski, K., “Extension of Renormalized Coupled-Cluster Methods Including Triple Excitations to Electronic States of Open-Shell Molecules”, The Journal of Chemical Physics, vol. 122, no. 21, 2005.

P. Piecuch, Dean, D. J., Gour, J. R., Hagen, G., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Wloch, M., “Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry”, Nuclear Physics A, vol. 752, pp. 299-308, 2005.