EPL is available also on-line on www.epljournal.org
Issue Europhys. Lett.
Volume 74, Number 6, June 2006
Page(s) 944 - 950
Section General
DOI http://dx.doi.org/10.1209/epl/i2006-10058-0
Published online 17 May 2006

Europhys. Lett., 74 (6), pp. 944-950 (2006)
DOI: 10.1209/epl/i2006-10058-0

Adaptation in stochastic tunneling global optimization of complex potential energy landscapes

K. Hamacher

Center for Theoretical Biological Physics, University of California at San Diego La Jolla, CA 92093-0374, USA

hamacher@ctbp.ucsd.edu

received 13 February 2006; accepted in final form 24 April 2006
published online 17 May 2006

Abstract
Global optimization remains one of the great challenges in scientific computing. One particular successful approach is the usage of tunneling functions to cross barriers and transition states more easily thus allowing for a fast scan of the potential energy surface under investigation. In this paper we develop for the first time a performance measurement procedure for stochastic tunneling approaches and derive an adaptive algorithm that is steered by this performance measure. The proposed algorithm is based on a scale-free measure and thus applicable to general stochastic optimization schemes. We found for a very hard optimization problem the computational effort to be some order of magnitude lower while at the same time increasing the accuracy by a factor of three.

PACS
02.60.Pn - Numerical optimization.
02.70.Uu - Applications of Monte Carlo methods.
02.50.Ey - Stochastic processes.

© EDP Sciences 2006