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
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.