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arXiv · 1904.11191

Polymer simulation by means of tree data-structures and a parsimonious Metropolis algorithm

Stefan Schnabel·Wolfhard Janke
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Abstract

We show how a Monte Carlo method for generating self-avoiding walks on lattice geometries which employs a binary-tree data structure can be adapted for hard-sphere polymers with continuous degrees of freedom. Data suggests that the time per Monte Carlo move scales logarithmically with polymer size. We combine the method with a variant of the Metropolis algorithm and preserve this scaling for Lennard-Jones polymers with untruncated monomer-monomer interaction. We further show how the replica-exchange method can be adapted for the same purpose.

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Stefan Schnabel, Wolfhard Janke. 2019-04-25. Polymer simulation by means of tree data-structures and a parsimonious Metropolis algorithm. https://doi.org/10.1016/j.cpc.2020.107414

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