Taboo search by successive confinement: surveying a potential energy surface.
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.
Chekmarev
S F
SF
Institute of Thermophysics, 630090 Novosibirsk, Russia.