title: Stereographic projection diffusion monte carlo (SPDMC) algorithms for molecular condensed matter.
abstract: We develop and test three algorithms for diffusion Monte Carlo simulations in non-Euclidean manifolds. The methods are based on the construction of the "velocity" distribution by rejection techniques and are capable of functioning in a broad class of non-Euclidean spaces generated by holonomic constraints. The formulation of the propagator for non-Euclidean manifolds avoids the use of Lagrange multipliers; it is derived instead from the Feynman quantization in manifolds proposed by DeWitt. The manifolds are mapped onto Rd by using stereographic projection coordinates. Numerical tests are conducted for the particle in a ring of unit radius subjected to a sinusoidal potential, for the electron in the field of an infinitely massive proton, and for a water molecule modeled as an asymmetric top subjected to an external field.
authors: Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038-3295, USA.
authors: Michael W
authors: MW
authors: Avilés
authors: E
authors: E
authors: Curotto