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Structural analysis of high-dimensional basins of attraction

Stefano Martiniani, K. Julian Schrenk, Jacob D. Stevenson, David J. Wales, and Daan Frenkel
Phys. Rev. E 94, 031301(R) – Published 15 September 2016
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Abstract

We propose an efficient Monte Carlo method for the computation of the volumes of high-dimensional bodies with arbitrary shape. We start with a region of known volume within the interior of the manifold and then use the multistate Bennett acceptance-ratio method to compute the dimensionless free-energy difference between a series of equilibrium simulations performed within this object. The method produces results that are in excellent agreement with thermodynamic integration, as well as a direct estimate of the associated statistical uncertainties. The histogram method also allows us to directly obtain an estimate of the interior radial probability density profile, thus yielding useful insight into the structural properties of such a high-dimensional body. We illustrate the method by analyzing the effect of structural disorder on the basins of attraction of mechanically stable packings of soft repulsive spheres.

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  • Received 1 April 2016

DOI:https://doi.org/10.1103/PhysRevE.94.031301

©2016 American Physical Society

Physics Subject Headings (PhySH)

Statistical Physics & Thermodynamics

Authors & Affiliations

Stefano Martiniani1,*, K. Julian Schrenk1, Jacob D. Stevenson1,2, David J. Wales1, and Daan Frenkel1

  • 1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
  • 2Microsoft Research Limited, 21 Station Road, Cambridge CB1 2FB, United Kingdom

  • *sm958@cam.ac.uk

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Issue

Vol. 94, Iss. 3 — September 2016

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