Wu Yinghua, Batista Victor S
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.
J Chem Phys. 2004 Jul 22;121(4):1676-80. doi: 10.1063/1.1766298.
Rigorous simulations of quantum tunneling dynamics in model systems with up to 20 coupled degrees of freedom are reported. The simulations implement an extension of the recently developed matching-pursuit/split-operator Fourier-transform method to complex-valued coherent-state representations. The resulting method recursively applies the time-evolution operator, as defined by the Trotter expansion to second order accuracy, in dynamically adaptive coherent-state representations generated by an approach that combines the matching-pursuit algorithm with a gradient-based optimization method.
报道了对具有多达20个耦合自由度的模型系统中的量子隧穿动力学进行的严格模拟。这些模拟实现了将最近开发的匹配追踪/分裂算符傅里叶变换方法扩展到复值相干态表示。所得方法在由匹配追踪算法与基于梯度的优化方法相结合的方法生成的动态自适应相干态表示中，递归地应用由Trotter展开定义到二阶精度的时间演化算符。
