The Dancing of Small Molecules- Potential Energy Surface Fitting and Molecular Dynamics Simulation

Event Sponsor: 
Mathematics and Computer Science Division Seminar
Start Date: 
Feb 4 2008 (All day)
Building 221 Conference Room A216
Argonne National Laboratory
Zhen Xie
Speaker(s) Title: 
Emory University
Sven Leyffer

This talk discusses accurate potential energy surface (PES) plays the central role for most of the studies in the computational molecular chemistry. Energy conservation during permuting likely atoms in a molecule is a big issue for high dimensional potential energy surface fitting, and it is rarely addressed in the past. In this talk, I will explain the newly developed PES fitting algorithm based on permutation invariant polynomial basis. The built-in invariant property of the basis

functions not only conserve the permutation symmetry, but also deduct the basis size and hence reduced the computational cost during PES fitting greatly. Some molecular dynamics/quantum Monte Carlo simulations on the fitted PES for H5+, H+CH4, CH5+/CH5 and H3O+/H3O will also be talked.

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