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Structural analysis of high-dimensional basins of attraction.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Martiniani, Stefano  ORCID logo  https://orcid.org/0000-0003-2028-2175
Schrenk, K Julian 
Stevenson, Jacob D 
Wales, David J 

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.

Description

Keywords

cond-mat.dis-nn, cond-mat.dis-nn, cond-mat.soft, cond-mat.stat-mech, physics.comp-ph

Journal Title

Phys Rev E

Conference Name

Journal ISSN

2470-0045
2470-0053

Volume Title

94

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/I000844/1)
Engineering and Physical Sciences Research Council (EP/I001352/1)
European Commission (275544)
EPSRC No. EP/I001352/1 and. EP/I000844/1 EU Marie Curie Grant 275544 ERC Grant RG59508