Open AccessEvolution of the potential energy surface with size for Lennard-Jones clusters
Author(s) -
Jonathan P. K. Doye,
Mark A. Miller,
David J. Wales
Publication year - 1999
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.480217
Subject(s) - maxima and minima , monotonic function , energy landscape , surface (topology) , sequence (biology) , statistical physics , potential energy surface , energy (signal processing) , combinatorics , physics , mathematics , chemistry , geometry , thermodynamics , quantum mechanics , molecule , mathematical analysis , biochemistry
Disconnectivity graphs are used to characterize the potential energy surfacesof Lennard-Jones clusters containing 13, 19, 31, 38, 55 and 75 atoms. This setincludes members which exhibit either one or two `funnels' whose low-energyregions may be dominated by a single deep minimum or contain a number ofcompeting structures. The graphs evolve in size due to these specific sizeeffects and an exponential increase in the number of local minima with thenumber of atoms. To combat the vast number of minima we investigate the use ofmonotonic sequence basins as the fundamental topographical unit. Finally, weexamine disconnectivity graphs for a transformed energy landscape to explainwhy the transformation provides a useful approach to the global optimizationproblem.Comment: 13 pages, 8 figures, revte
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