A parallel Green's operator for multidimensional quantum scattering calculations

摘要

A parallel algorithm for computing multidimensional scattering wave functions is introduced. The inhomogeneous scattering (Lippmann-Schwinger) equation is solved within the discrete variable representation with absorbing boundary conditions, using iterative (Krylov) methods. A parallel Green's operator enables one to distribute the wave function to orthogonal subspaces in which it is processed in parallel. Application to a model problem of electron scattering in a three-dimensional rectangular quantum wire is given. Speedup is demonstrated with an increasing number of processors and with increasing dimensions and/or sampling density. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 167-173, 1998. [References: 23]