[sdpd] Memetic Algorithms and Molecular Geometry Optimization

[Lachlan Cranswick <L.M.D.Cranswick...@dl.ac.uk>]

A paper that may be of interest to some(?) (it also has a good list
of references) is the following by Richard Hodgson.  This deals
with Memetic Algorithms.

Lachlan.

-----------------------------------------

Hodgson, R.J.W. (2000) Memetic Algorithms and the Molecular 
Geometry Optimization Problem. Proceedings of the 200 Congress 
on Evolutionary Computation (CEC2000), San Diego, CA. 625-632.

---------------------------
R.J.W. Hodgson
Department of Physics
University of Ottawa
Ottawa, Ontario, Canada K1N 6N5

http://www.science.uottawa.ca/phy/profs/Hodgson/default.htm
---------------------------

Abstract
"A summary of recent work applying hybrid Genetic Algorithms to 
the molecular geometry optimization problem with the Lennard-Jones 
interaction is presented.  The incorporation of local search 
optimizers has been critical to the success of these studies.  
A sample calculation employing a stochastic local search is 
presented to demonstrate the benefits."

Last Paragraph:
"While the hybridization of the Genetic Algorithm introduced by a number 
of authors in order to successfully treat the Lennard-Jones problem 
has proven to be very successful, it appears to be the memetic component 
of this procedure which carries the most weight.  Introducing local 
searches even with a probability of only 10 - 20% appears to be able 
to successfully locate the global minimum in a very complicated 
surface without unduly increasing the number of function evaluations."

---------------------------

Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 359-8302   Fax:  (845) 365-8155 
E-mail: lachlan...@ldeo.columbia.edu  WWW: http://www.ldeo.columbia.edu
       CCP14 Xtal Software Website: http://www.ccp14.ac.uk



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