Accelerating polymer simulation by means of tree data-structures and a parsimonious Metropolis algorithm
| Autor: | Stefan Schnabel, Wolfhard Janke |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Logarithm Computer science Monte Carlo method General Physics and Astronomy Polymer 01 natural sciences 010305 fluids & plasmas Condensed Matter::Soft Condensed Matter Tree (data structure) Metropolis–Hastings algorithm chemistry Hardware and Architecture Lattice (order) 0103 physical sciences Statistical physics 010306 general physics Scaling Self-avoiding walk |
| Zdroj: | Computer Physics Communications. 256:107414 |
| ISSN: | 0010-4655 |
| Popis: | 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. Next we generalize the method to Lennard-Jones polymers with untruncated monomer–monomer interaction. To this end we propose a variant of the Metropolis algorithm and demonstrate that in combination with the tree data-structure logarithmic scaling can be preserved. We further show how the replica-exchange method can be adapted for the same purpose. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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