Flexible control of the ensemble

Friday, May 22, 2009 - 10:30am - 11:10am
EE/CS 3-180
Benedict Leimkuhler (University of Edinburgh)
For molecular dynamics to be useful for recovering macroscopically-relevant information (e.g. thermodynamic averages), it must be regulated by auxiliary control laws. Typically these would represent thermal or pressure controls. In this talk I will discuss a general family of stochastic-dynamic methods, including gentle thermostats which mildly perturb averaged dynamics and some very aggressive thermostats intended to enhance sampling of the canonical ensemble.
MSC Code: