Nonadiabatic Dynamics on Interpolated ab initio Diabatic Potentials

13:00 13-02-2014
Holon Institute of Technology, Faculty of Sciences

Nonadiabatic Dynamics on Interpolated ab initio Diabatic Potentials
 
Dr. Oded Godsi, Tel Aviv University
 

February 13, 2014 | 13:00 | Room 424/8

Nonadiabatic Dynamics
Abstract:
For reactions involving more than three atoms, it is not feasible to provide highly accurate ab initio calculation of the potential energy surface (PES). For such reactions, it is necessary to approximate the PES.
 
The modified Shepard interpolation has been shown to provide a satisfactory approach to PES approximation. In this talk I will describe the main features of this approach, and how it was extended for non‑adiabactic dynamics which involves more than a single electronic PES.