Literature DB >> 27739758

Structural analysis of high-dimensional basins of attraction.

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

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.

Entities:  

Year:  2016        PMID: 27739758     DOI: 10.1103/PhysRevE.94.031301

Source DB:  PubMed          Journal:  Phys Rev E        ISSN: 2470-0045            Impact factor:   2.529


  1 in total

1.  Monte Carlo sampling for stochastic weight functions.

Authors:  Daan Frenkel; K Julian Schrenk; Stefano Martiniani
Journal:  Proc Natl Acad Sci U S A       Date:  2017-06-20       Impact factor: 11.205

  1 in total

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