Applied and Computational Mathematics Seminar
Monday, March 15, 2010 - 13:00
1 hour (actually 50 minutes)
Skiles 255
Courant Institute, NYU
The overdamped Langevin equation is often used as a model in molecular dynamics.  At low temperatures, a system evolving according to such an SDE spends most of the time near the potential minima and performs rare transitions between them. A number of methods have been developed to study the most likely transition paths. I will focus on one of them: the MaxFlux functional.The MaxFlux functional has been around for almost thirty years but not widely used because it is challenging to minimize. Its minimizer provides a path along which the reactive flux is maximal at a given finite temperature.  I will show two ways to derive it in the framework of transition path theory: the lower bound approach and the geometrical approach. I will  present an efficient way to minimize the MaxFlux functional numerically.  I will demonstrate its application to the problem of finding the most likely transition paths in the Lennard-Jones-38 cluster between the face-centered-cubic and icosahedral structures.