Physical Chemistry Seminar: Professor Stuart Althorpe, University of Cambridge

Physical Chemistry Seminar: Professor Stuart Althorpe, University of Cambridge (Host: Tom Markland)

About the Seminar

"Simulating quantum dynamics using path-integrals: theory and practice"

A lot of progress has been made recently in simulating nuclear quantum effects in condensed-phase systems using path-integral or 'ring-polymer' simulations. This talk will describe the path-integral theory that underlies simulations of dynamical properties, such as infrared spectra and rate coefficients. Using an almost completely equation-free format, I will explain how path-integral theory allows classical dynamics to be combined with quantum Boltzmann statistics, and how this leads to practical methods for simulating quantum effects in the infrared spectra of ice and liquid water.