Simulated annealing with adaptive cooling rates

As one of the most robust global optimization methods, simulated annealing has received considerable attention with many variations that attempt to improve the cooling schedule. This paper introduces a variant of molecular dynamics-based simulated annealing that is useful for optimizing atomistic st...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-09, Vol.153 (11), p.114103-114103
Main Authors: Karabin, Mariia, Stuart, Steven J.
Format: Article
Language:English
Subjects:
Adaptive control
Clusters
Computer simulation
Cooling
Cooling rate
Global optimization
Molecular dynamics
Schedules
Simulated annealing
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Summary:As one of the most robust global optimization methods, simulated annealing has received considerable attention with many variations that attempt to improve the cooling schedule. This paper introduces a variant of molecular dynamics-based simulated annealing that is useful for optimizing atomistic structures, and makes use of the heat capacity of the system, determined on the fly during optimization, to adaptively control the cooling rate. This adaptive cooling approach is demonstrated to be more computationally efficient than classical simulated annealing when applied to Lennard-Jones clusters. The increase in efficiency is approximately a factor of two for clusters with 25–40 atoms, and improves as the size of the system increases.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0018725