Application of High Performance, Scalable Parallel Computing Systems on Molecular Dynamics

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9310235 Kouri The implementation of newly developed theoretical formalism, Distributed Approximating Functions (DAF), is proposed for studying large scale quantum dynamics on massively parallel machines. The formalism has been tested successfully in various 1 D, 2 D and 3 D scattering problems in the frame of time dependent Schrodinger equation (TDSE) by the methods of the real time Feynman path integral and matrix vector multiplication. The real time Feynman which is made practically useful by the DAF, will make the calculation of many body, high dimension quantum scattering systems more feasible.