This article describes a multiprocessor parallel computer program for quantum mechanical reactive scattering calculations by the linear algebraic outgoing wave variational principle. Two aspects of the parallelization are emphasized: (i) domain-based parallelization of multidimensional integrals and (ii) multithreaded and message passing strategies for parallelizing large, dense matrix operations.
Bibliographical noteFunding Information:
This work was supported in part by the National Science Foundation under grant no. CHE97-25965. In addition, we acknowledge the provision of supercomputer resources by the Minnesota Supercomputer Institute and by the National Center for Supercomputing Applications.
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