Computational Mathematics and Scientific Computing Seminar

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The MaxFlux Functional: Derivation, Numerics, and Application to LJ-38

Speaker: Maria Cameron, New York University

Location: Warren Weaver Hall 1302

Date: Nov. 20, 2009, 10 a.m.

Synopsis:

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.