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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Author Title Type [ Year

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2004

P. Piecuch, Kowalski, K., Pimienta, I. S. O., Fan, P. - D., Lodriguito, M. D., McGuire}, M. J. {, Kucharski, S. A., Kuś, T., and Musial, M., “Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states”, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 112, pp. 349–393, 2004.

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, 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.

P. Piecuch and McGuire}, M. J. {, “Balancing Dynamic and Non-Dynamic Correlation for Diradical and Aromatic Transition States: A Renormalized Coupled-Cluster Study of the Cope Rearrangement of 1,5-Hexadiene”, Journal of the American Chemical Society, vol. 127, no. 8, pp. 2608-2614, 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, 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.

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.

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.

“Coupled-Cluster Calculations for Ground and Excited States of Closed- and Open-Shell Nuclei Using Methods of Quantum Chemistry”, Journal of Physics G: Nuclear and Particle Physics, vol. 31, no. 8, 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 and Kowalski, K., “Extensive Generalization of Renormalized Coupled-Cluster Methods”, The Journal of Chemical Physics, vol. 122, no. 7, 2005.

P. Piecuch, Fan, {P. - D. }, and Kowalski, K., “Noniterative Corrections to Extended Coupled-Cluster Energies Employing the Generalized Method of Moments of Coupled-Cluster Equations”, Molecular Physics, vol. 103, no. 15 & 16, pp. 2191-2213, 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.

P. Piecuch and Wloch, M., “Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian”, The Journal of Chemical Physics, vol. 123, no. 22, pp. 224105–10, 2005.

P. Piecuch, Olson, R. M., Varganov, S., Gordon, M. S., Chretien, S., Metiu, H., Kowalski, K., Kucharski, S. A., and Musial, M., “Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters”, Journal of the American Chemical Society, vol. 127, no. 3, pp. 1049-1052, 2005.

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. Juhás, Cherba, D. M., Duxbury, P. M., Punch, W. F., and Billinge, S. J. L., “Ab initio determination of solid-state nanostructure”, Nature, vol. 440, pp. 655–658, 2006.

S. Ahmad, Mahanti, S. D., Hoang, K., and Kanatzidis, M. G., “Ab initio studies of the electronic structure of defects in {PbTe}”, Physical Review B, vol. 74, no. 15, p. 155205, 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.

J. Chocholouscaronová and Feig, M., “Balancing an accurate representation of the molecular surface in generalized born formalisms with integrator stability in molecular dynamics simulations”, Journal of Computational Chemistry, vol. 27, no. 6, pp. 719–729, 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.

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