Quantum effective potentials: An efficient strategy for quantum dynamics

COMP 318

David Z. Goodson, dgoodson@umassd.edu, Department of Chemistry and Biochemistry, University of Massachusetts at Dartmouth, 285 Old Westport Rd, North Dartmouth, MA 02747
Classical dynamics on a quantum effective potential (QEP) is an approximate model for quantum dynamics on the actual potential energy surface. In principle, this is a very efficient strategy for quantum dynamics, with computational cost not much higher than that of classical dynamics. The original QEP theory, as derived by Feynman in the limit of high temperature, fails badly at low temperature. A new modified QEP theory, with an effective temperature that allows for an extrapolation between the limits of high temperature and low temperature, is described and computational techniques to implement it are discussed.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Ballroom Foyer, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007