From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation

L. Chen; P. G. Debenedetti; C. W. Gear; I. G. Kevrekidis

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From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation

L. Chen·P. G. Debenedetti·C. W. Gear·I. G. Kevrekidis

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Abstract

In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for the macroscopic density dynamics are applied to the results of short bursts of appropriately initialized molecular dynamics in a simple diffusion simulation. The approach holds promise for locating coarse self-similar solutions and the corresponding exponents in a variety of multiscale computational contexts.

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L. Chen, P. G. Debenedetti, C. W. Gear, I. G. Kevrekidis. 2003-12-24. From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation. https://arxiv.org/abs/physics/0312142

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