Hi All,
Next Thursday (3/26) Prof. William Miller of Berkeley (
http://www.cchem.berkeley.edu/millergrp/ ) will be visiting us after his
Wednesday Theochem seminar (info below). If you would like to meet with
him or attend lunch with him, please let me know as soon as possible!
Talk Info:
Time: 4:00 PM
Date 3/25
Place: MIT 4-163
Title: Symmetrical Quasi-Classical Model for Classical Molecular
Dynamics Simulations of Electronically Non-Adiabatic Processes
Abstract: A recently described symmetrical windowing methodology [J.
Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory
simulations is applied here to the Meyer-Miller [J. Chem. Phys. 70, 3214
(1979)] model for the electronic degrees of freedom in electronically
non-adiabatic dynamics. Results generated using this classical approach
are observed to be in very good agreement with accurate quantum
mechanical results for a variety of test applications, including cases
where coherence effects are significant and also the challenging
asymmetric spin-boson system.
Jarrod