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Overview talk on potential energy surfaces

Monday, January 12, 2009 - 9:00am - 9:45am
EE/CS 3-180
Joel Bowman (Emory University)
Joint work with Bastiaan J. Braams and Yimin Wang (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation,
Emory University, Atlanta, GA 30322).

The currently exists a variety of methods to represent
potential energy surfaces for high dimensional systems, and
these will be reviewed after a short, selective, historical
introduction to the topic. I will describe the progress we have
made. The central aspect of progress is to perform standard least-squares fits of the order of 104 scattered electronic energies using a polynomial basis that is invariant with respect to all permutations of like atoms. Some of the technical details of this approach will be given followed by several case studies with a focus on recent work on the water dimer and trimer.

I will conclude with a review of some related fitting strategies, which are quite different from full-dimensional fitting approaches, which are know as n-mode representation of the potential, the high dimensional model representation and the potfit.

Financial support from the National Science Foundation, the Department of
Energy, and the Office of Naval Research is gratefully acknowledged.
MSC Code: 
37N25
Keywords: