Accelerating ring-polymer Molecular Dynamics using hyperdynamics

Molecular Dynamics (MD) is an incredibly powerful tool in the computational study of atomistic systems. However it is also very computationally costly, which severely limits the types of events that can be studied using MD. Additionally, traditional MD methods are purely classical, and thus they do not incorporate quantum zero-point energy and tunneling effects. At low temperatures in particular, this omission of quantum effects produces results that may be incorrect by many orders of magnitude.

In this thesis, we present a new method, hyperRPMD, which both incorporates quantum effects, and also reduces the computational cost of simulating state-to-state dynamics of an atomistic system. As the name suggests, hyperRPMD combines the power of ring-polymer MD to incorporate quantum effects into the simulation, and the power of hyperdynamics to accelerate the state-to-state dynamics of the system. We validate hyperRPMD by simulating a model one-dimensional system.