On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion.

Abstract

We develop a set of diffusion Monte Carlo algorithms for general compactly supported Riemannian manifolds that converge weakly to second order with respect to the time step. The approaches are designed to work for cases that include non-orthogonal coordinate systems, nonuniform metric tensors, manifold boundaries, and multiply connected spaces. The methods do not require specially designed coordinate charts and can in principle work with atlases of charts. Several numerical tests for free diffusion in compactly supported Riemannian manifolds are carried out for spaces relevant to the chemical physics community. These include the circle, the 2-sphere, and the ellipsoid of inertia mapped with traditional angles. In all cases, we observe second order convergence, and in the case of the sphere, we gain insight into the function of the advection term that is generated by the curved nature of the space.