Phys. Rev. E 64, 036703 (2001) [9 pages]Taboo search by successive confinement: Surveying a potential energy surfaceReceived 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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