Work

Visualizing Basins of Attraction for Different Minimization Algorithms

Year: 2013

Type: article

Abstract: We report a study of the basins of attraction for potential energy minima defined by different minimization algorithms for an atomic system. We find that whereas some minimization algorithms produce compact basins, others produce basins with complex boundaries or basins consisting of disconnected parts. Such basins deviate from the "correct" basin of attraction defined by steepest-descent pathways, and the differences can be controlled to some extent by adjustment of the maximum step size. The choice of the most convenient minimization algorithm depends on the problem in hand. We show that while L-BFGS is the fastest minimizer, the FIRE algorithm is also quite fast and can lead to less fragmented basins of attraction.

Source: The Journal of Physical Chemistry B

DOI: 10.1021/jp312457a

Authors: Daniel Asenjo, Jacob D. Stevenson, David J. Wales, Daan Frenkel

Institution: University of Cambridge

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

Awards: Simulation of Self-Assembly, G3609061361, Computing entropy and ordering of granular matter: from description to prediction, G7888821887