Chemical Dynamics Using Gaussian Wave Packets


Doctor Terry Frankcombe

Quantum dynamics calculations in molecular scattering are demanding. Indeed, after 40 years of development the state of the art is simulating reactions in five atom systems.  Gaussian wave packets (GWPs) offer a promising alternative to the essentially grid-based methods that dominate the field, allowing methods with better scaling and much more sensible demands on potential energy surface evaluation.  In this talk I shall give an overview of the GWP methods being developed at ANU, including a sneak peek at our new “Basis Expansion Leap” method.