On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks

E Curotto; Massimo Mella

doi:10.1063/1.4914516

On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks

J Chem Phys. 2015 Mar 21;142(11):114111. doi: 10.1063/1.4914516.

Authors

E Curotto¹, Massimo Mella²

Affiliations

¹ Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038-3295, USA.
² Dipartimento di Scienza ed Alta Tecnologia, via Valleggio 9, Università degli studi dell'Insubria, 22100 Como, Italy.

PMID: 25796235
DOI: 10.1063/1.4914516

Abstract

We test the second order Milstein method adapted to simulate diffusion in general compact Riemann manifolds on a number of systems characterized by nonconfining potential energy surfaces of increasing complexity. For the 2-sphere and more complex spaces derived from it, we compare the Milstein method with a number of other first and second order approaches. In each case tested, we find evidence that demonstrate the versatility and relative ease of implementation of the Milstein method derived in Part I.