Convergent first principles quantum dynamics

We are developing new, scalable methods for performing quantum dynamics simulations on moderate sized molecular systems from first principles.  The new methodology is a combination of the variational multiconfiguration Gaussian wave packet (vMCG) method of Worth, Burghardt and coworkers, with the Grow method of Collins and coworkers.  vMCG allows a one-to-one mapping between quantum wave packet dynamics and a set of quantum trajectories, allowing one to run a quantum Grow process.  We aim to develop a general method for molecular quantum dynamics, where the results are converged with respect to the sampling of the potential energy surface.  The method is currently being explored for molecular vibrations and tunnelling through simple barriers.
(With Werner Koch and Graham Worth)

Updated:  15 August 2018/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC