IAM-PIMS-MITACS Distinguished Colloquium -Theory and Modeling of Reactive Events

In the first part of the talk, I will explain why we may need to go beyond the standard framework of transition state theory (TST) to describe activated processes and reactive events, and I will present another framework, termed transition path theory (TPT), that permits to do that. Unlike TST, which gives mainly an expression for the rate of the reactive event, TPT describes more fully the statistical properties of the reactive trajectories (i.e. those trajectories by which the reactive event occurs), in particular in terms of their probability density function and their probability current. In the second part of the talk, I will describe how TPT can be used to design and/or improve numerical methods for computing the pathways and rate of reactive events. I will focus in particular on the string method and milestoning. These techniques will be illustrated via examples from molecular dynamics.