Quantum and Theoretical Chemistry. Our research involves solving the molecular Schroedinger Equation by using computer simulation methods. Recent advances include:
i) techniques for optimizing the wavefunctions used to "guide" the simulations (importance sampling);
ii) how to estimate electrical and magnetic properties of molecules, and derivatives of these with respect to nuclear geometry and applied external field;
and iii) an approach to estimating the relativistic contributions to the energy. Research in progress includes applications of Quantum Monte Carlo to metallic systems (spectroscopic constants, etc.). Our projects make substantial use of RISC UNIX computers located on campus.
Our research has a strong interdisciplinary flavour, as work is often in collaboration with Professor Vrbik, who has an appointment in the Department of Mathematics. Professor Rothstein has an appointment in the Department of Physics, and can supervise students in that department.
As of September 1, 1997
S.M. Rothstein, "Valence Hamiltonian for Quantum Monte Carlo: Dissociation Energy of CuH", Intern. J. Quantum Chem., 60, 803-808 (1996) and 61, 153 (1997).
P. Belohorec, S.M. Rothstein, and J. Vrbik, "Infinitesimal Differential Diffusion Quantum Monte Carlo Study of CuH Spectroscopic Constants", J. Chem. Phys., 98, 6401-6405 (1993).
H. Bueckert, S.M. Rothstein, and J. Vrbik, "Optimization of Quantum Monte Carlo Wavefunctions using Analytical Derivatives", Canad. J. Chem., 70, 366-371 (1992).
H. Bueckert, S.M. Rothstein and J. Vrbik, "Relativistic Variational Monte Carlo", Chem. Phys. Lettr., 190, 413-416 (1992).
J. Vrbik, D.A. Legare, and S.M. Rothstein, "Infinitesimal Differential Diffusion Quantum Monte Carlo, Diatomic Physical Properties", J. Chem. Phys.,92,1221-1227 (1990).
This page is: http://chemiris.labs.brocku.ca/~chemweb/faculty/rothstein/
Revised: May 1, 1997
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