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.
“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.
, “Ab Initio Coupled-Cluster Study of 16O”, Physical Review Letters, vol. 94, no. 21, p. 212501, 2005.
, “Ab Initio Coupled-Cluster Study of O”, Physical Review Letters, vol. 94, 2005.
, “Active-Space Coupled-Cluster Study of Electronic States of Be 3”, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Comparison of Low-Order Multireference Many-Body Perturbation Theories”, Journal of Chemical Physics, vol. 122, no. 13, p. 9 pages, 2005.
, “A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks”, Journal of Chemical Physics, vol. 122, no. 12, 2005.
, “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.
“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.
, “Extensive Generalization of Renormalized Coupled-Cluster Methods”, The Journal of Chemical Physics, vol. 122, no. 7, 2005.
, “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.
, “Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry”, Nuclear Physics A, vol. 752, pp. 299-308, 2005.
, “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.
, “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.
, “Ab Initio Coupled-Cluster Calculations for Nuclei Using Methods of Quantum Chemistry”, European Physics Journal A, vol. 25, no. 1, pp. 485-488, 2006.
, “Ab initio determination of solid-state nanostructure”, Nature, vol. 440, pp. 655–658, 2006.
, “Ab initio studies of the electronic structure of defects in {PbTe}”, Physical Review B, vol. 74, no. 15, p. 155205, 2006.
, “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.
, “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.
, “Coupled Cluster Theory for Nuclei”, International Journal of Modern Physics B, vol. 20, no. 30-31, pp. 5338-5345, 2006.
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