【2h】

Coarse-grained stochastic processes for microscopic lattice systems

机译:微观晶格系统的粗粒度随机过程

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摘要

Diverse scientific disciplines ranging from materials science to catalysis to biomolecular dynamics to climate modeling involve nonlinear interactions across a large range of physically significant length scales. Here a class of coarse-grained stochastic processes and corresponding Monte Carlo simulation methods, describing computationally feasible mesoscopic length scales, are derived directly from microscopic lattice systems. It is demonstrated below that the coarse-grained stochastic models can capture large-scale structures while retaining significant microscopic information. The requirement of detailed balance is used as a systematic design principle to guarantee correct noise fluctuations for the coarse-grained model. The coarse-grained stochastic algorithms provide large computational savings without increasing programming complexity or computer time per executive event compared to microscopic Monte Carlo simulations.
机译:从材料科学到催化再到生物分子动力学再到气候模型,各种科学学科都涉及在很大范围内具有物理意义的长度尺度上的非线性相互作用。在此,直接从微观晶格系统中派生出一类粗粒度随机过程和相应的蒙特卡洛模拟方法,这些方法描述了计算上可行的介观长度尺度。下文证明,粗粒度随机模型可以捕获大规模结构,同时保留大量的微观信息。详细平衡的要求被用作系统设计原理,以保证粗粒度模型的正确噪声波动。与微观蒙特卡洛模拟相比,粗粒度随机算法可节省大量计算量,而不会增加每次执行事件的程序复杂性或计算机时间。

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