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

9310235 Kouri为研究大规模并行机上的大规模量子动力学，提出了新发展的理论形式--分布近似函数的实现。在含时薛定谔方程(TDSE)的框架下，用实时Feynman路径积分和矩阵向量相乘的方法，成功地验证了该公式在各种一维、二维和三维散射问题中的有效性。DAF使实时Feynman变得实用，这将使计算多体、高维量子散射系统变得更加可行。

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.