Importance Sampling in Rigid Body Diffusion Monte Carlo

Details Importance Sampling in Rigid Body Diffusion Monte Carlo Importance Sampling in Rigid Body Diffusion Monte Carlo

2001-09-04

arxiv.org/abs/physics/0109004v1

Physics

Computational Physics

Accepted for publication in Computer Physics Communications

Scientific paper

10.1016/S0010-4655(02)00145-5

We present an algorithm for rigid body diffusion Monte Carlo with importance sampling, which is based on a rigorous short-time expansion of the Green's function for rotational motion in three dimensions. We show that this short-time approximation provides correct sampling of the angular degrees of freedom, and provides a general way to incorporate importance sampling for all degrees of freedom. The full importance sampling algorithm significantly improves both calculational efficiency and accuracy of ground state properties, and allows rotational and bending excitations in molecular van der Waals clusters to be studied directly.

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