화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.13, 2610-2618, 2007
Stereographic projection diffusion monte carlo (SPDMC) algorithms for molecular condensed matter
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 (d) 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.