Using classical density functional theory for long-time simulation in materials science
Paul Tupper (McGill, Montreal)
Résumé. I will present a general scheme for performing long-time simulation of materials at the atomic level. The method involves describing the dynamics of time-averaged particle densities with nonlinear parabolic PDEs. To make the approach practical it is necessary to have efficient numerical methods for these equations. I will discuss what methods we are using now and how we would like to improve them.