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Phys. Rev. E 64, 036703 (2001) [9 pages]

Taboo search by successive confinement: Surveying a potential energy surface

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Sergei F. Chekmarev
Institute of Thermophysics, 630090 Novosibirsk, Russia
Novosibirsk State University, 630090 Novosibirsk, Russia

Received 27 November 2000; published 27 August 2001

A taboo search for minima on a potential energy surface (PES) is performed by means of confinement molecular dynamics: the molecular dynamics trajectory of the system is successively confined to various basins on the PES that have not been sampled yet. The approach is illustrated for a 13-atom Lennard-Jones cluster. It is shown that the taboo search radically accelerates the process of surveying the PES, with the probability of finding a new minimum defined by a propagating Fermi-like distribution.


©2001 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevE.64.036703
DOI: 10.1103/PhysRevE.64.036703
PACS: 02.50.Ng, 82.20.Wt, 36.40.-c, 87.15.He

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