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A method to compute probability current in generic coordinates

机译:一种通用坐标系中概率电流的计算方法

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摘要

A method to compute probability current and its surface integral, the total flux, for systems of many particles of different masses is presented, based on transforming the wave function and its gradient onto a mass-weighted coordinate system. As a test for this methodology, it has been applied to a nontrivial 6-dimensional quantum dynamics study of a model of the operation of the proton-wire in Green Fluorescent Protein [O. Vendrell, R. Gelabert, M. Moreno, and J. M. Lluch, J. Phys. Chem. B, 112, 5500-5511 (2008)]. An adaptive Monte Carlo method is proposed, with favorable scaling properties for future applications, to solve the flux integral. Comparison of total reactive flux with the time derivative of the survival probability is satisfactory, corroborating the adequacy of the derivation. Using the new method the flux can quantitatively be divided into its positive and negative contributions, or more relevantly, into tunneling and classical parts.
机译:在将波动函数及其梯度转换为质量加权坐标系的基础上,提出了一种计算概率电流及其表面积分,总通量的方法。作为对该方法论的测试,已将其应用于绿色荧光蛋白中质子线操作模型的非平凡6维量子动力学研究。 Vendrell,R.Gelabert,M.Moreno和J.M.Lluch,J.Phys。化学B,112,5500-5511(2008)]。提出了一种自适应蒙特卡罗方法,具有良好的缩放特性,可用于将来的应用,以解决通量积分问题。将总无功通量与生存概率的时间导数进行比较是令人满意的,从而证实了推导的充分性。使用新方法,可以将通量定量地分为其正贡献和负贡献,或更相关地,可以分为隧穿和经典部分。

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