Automatic domain decomposition for semiclassical Bohmian mechanics using k-means clustering

Abstract

We propose a method to automatically decompose domains in the context of semiclassical Bohmian mechanics. The algorithm is based on the approximate quantum potential method and the technique of k-means clustering. Two numerical examples, static analysis of quantum forces for a Pearson Type IV distribution and temporal analysis of the scattering on the Eckart barrier, are presented to show the viability of the method. The first example demonstrates that approximate quantum forces using our domain decomposition technique achieves convergence as the number of domains increases. In the second example, it is demonstrated that the domains constructed from k-means clustering has well adapted themselves to the evolving wave packet, providing coverage to both transmission and reflection waves. We also confirm that the use of multiple domains improves the evolution of the wave packet by comparing the result with the quantum mechanical solution, previously obtained. The computational cost remains manageable even with a naive implementation of time-consuming summation routines, but development of more sophisticated methodology is recommended for large scale, multidimensional calculations. © 2010 Elsevier Inc.