A NEW APPROACH TO GLOBAL MINIMIZATION

A new algorithm is presented for the location of the global minimum of a multiple minima problem. It begins with a series of randomly placed probes in phase space, and then uses an iterative Gaussian redistribu tion of the worst probes into better regions of phase space until all probes converge to a single point. The method quickly converges, does not require derivatives, and is resistant to becoming trapped in local minima. Comparison of this algorithm with others using a standard tes t suite demonstrates that the number of function calls has been decrea sed conservatively by a factor of about three with the same degree of accuracy. A sample problem of a system of seven Lennard-Jones particle s is presented as a concrete example. (C) 1997 by John Wiley & Sons, I nc.