************OWARI COMPLEX SEMINAR XLIV*************

Title  :   Developments of Ab Initio Molecular Dynamics Methods for 
           Understanding Photochemistry

Speaker  :  Toshifumi Mori

Affiliation : Stanford University

Date  :  Mon. Sep. 26th, 3:00 pm (Almost one hour)

Place  :  Seminar Room (4F),
          Graduate School of Information Science

Abstract :
Ab initio molecular dynamics method can be a powerful 
method to understand the dynamics of photochemical 
reactions since it gives detailed information of geometry 
and energy beyond what experiments can provide. However, 
calculating the energy of excited electronic states is 
still a challenging issue, and it was difficult to treat 
several excited states of different characters within 
the nonadiabatic dynamics method. To overcome this problem, 
we have developed a method to perform nonadiabatic dynamics 
using the electronic perturbation theory. In this talk, 
I will present the details of this method, and will also 
show the result of ethylene photodynamics calculated in 
our group. The time resolved photoelectron spectra calculated 
from our dynamics will also be shown, and the possibility of 
the interplay between theory and experiments will be discussed.

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