变基重整化揭示的最慢动力学模式
Slowest kinetic modes revealed by metabasin renormalization
摘要：
了解复杂系统的最慢弛豫，如玻璃形成材料的弛豫，纳米团簇中的扩散和生物分子的折叠，对物理学，化学和生物学都很重要。对于动力学系统，通过对角化其跃迁速率矩阵来确定弛豫模式。然而，对于感兴趣的现实系统，数值对角化，以及提取的对角化结果的物理理解，是困难的，由于高维。在这里，我们开发了一种替代的和普遍适用的方法，提取长时间尺度的弛豫动力学通过组合的元基分析Okushima等。[物理评论E 80，036112（2009）]和雅可比方法。我们测试的方法上的一个说明性的模型的四漏斗模型，我们得到一个重正化的运动学方程的低得多的维度足以确定慢松弛模式精确。该方法成功地应用于离子纳米颗粒中的空位传输问题[Niiyama等人，Chem.Phys.Lett. 654，52（2016）]，允许一个明确的物理解释，即最终的弛豫由两个连续的特征过程组成。
英文摘要：
Understanding the slowest relaxations of complex systems, such as relaxation of glass-forming materials, diffusion in nanoclusters, and folding of biomolecules, is important for physics, chemistry, and biology. For a kinetic system, the relaxation modes are determined by diagonalizing its transition rate matrix. However, for realistic systems of interest, numerical diagonalization, as well as extracting physical understanding from the diagonalization results, is difficult due to the high dimensionality. Here, we develop an alternative and generally applicable method of extracting the long-time scale relaxation dynamics by combining the metabasin analysis of Okushima et al. [Phys. Rev. E 80, 036112 (2009)] and a Jacobi method. We test the method on a illustrative model of a four-funnel model, for which we obtain a renormalized kinematic equation of much lower dimension sufficient for determining slow relaxation modes precisely. The method is successfully applied to the vacancy transport problem in ionic nanoparticles [Niiyama et al. Chem. Phys. Lett. 654, 52 (2016)], allowing a clear physical interpretation that the final relaxation consists of two successive, characteristic processes.
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