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Parallel Computing in Semiclassical Dynamics Simulation of Photochemical Reactions

机译:在光化学反应的半导体动力学模拟中平行计算

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The application of the semiclassical dynamics simulation on a parallel computer has been found to be a challenge. The most time consumable computations in this large scale simulation package are the calculations of the Hamiltonian matrix elements, determination of eigenvalues and eigenvectors of complex symmetric matrices, and evaluations of the first derivatives of various quantities with respect Cartesian coordinate. This paper outlines various strategies for the parallelization of these tasks. These techniques have been used in a recently developed computer simulation model for investigation of photochemical reactions induced by ultrafast laser pulses. The application of this parallel code is presented on one important photochemical reaction; response of C60 to ultrafast laser pulse.
机译:发现半定性动力学模拟在并行计算机上的应用是一个挑战。该大规模仿真包中的最多耗时计算是Hamilton矩阵元件的计算,确定复杂对称矩阵的特征值和特征向量,以及各种数量的第一个衍生物的评估,依赖笛卡尔坐标。本文概述了这些任务的并行化的各种策略。这些技术已在最近开发的计算机仿真模型中使用,用于研究超快激光脉冲引起的光化学反应。在一个重要的光化学反应中提出了这种并行代码的应用; C60对超快激光脉冲的响应。

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