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High-Performance Algorithms for Quantum Systems Evolution

机译:量子系统演化的高性能算法

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We discuss some new approach for derivation of computational algorithms for evolution of quantum systems. The main idea of the algorithm is to make in functional or path representation of quantum observable the transformation of variables, that makes the phase of path integral to be quadric functional. Thus the new representation for observable is reduced to standard multidimensional integral and the solution, for every point in coordinate space of that integral, of the first order partial differential equation system. That problem, although still difficult, can be very effectively parallelyzed. The approach is illustrated with the help of important example - the scattering in molecular system with elementary chemical reactions. The use of proposed approach show substantial speed-up over the standard algorithms and seems to be more effective with the increase of the size of the problem.
机译:我们讨论了计算算法衍生计算算法的一些新方法。该算法的主要思想是在量子的功能或路径表示中,变量的变量的变换,这使得路径的相位积分为二次功能。因此,对于该积分的坐标空间的每个点,可观察到的可观察的新表示减少了一阶部分微分方程系统的坐标空间中的每个点。那个问题,虽然仍然困难,可以非常有效地平衡。在重要例子的帮助下说明了这种方法 - 具有基本化学反应的分子系统中的散射。使用所提出的方法显示出在标准算法上的大量加速,并且随着问题大小的增加而言似乎更有效。

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