Journal
CHEMICAL PHYSICS LETTERS
Volume 333, Issue 1-2, Pages 199-206Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)01342-7
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We have developed an algorithm for replica-exchange Monte Carlo simulations based on an ab initio correlated electronic structure theory. The many-body interactions in metal, semiconductor and molecular clusters are described by an ab initio correlated method at the level of second-order Moller-Plesset perturbation theory. The replica-exchange Monte Carlo procedure allows for an efficient sampling of the global and low-lying local minima in a single simulation run, and thus is ideally suited for locating energy minima of complex systems which possess many local minima. We have successfully applied the replica-exchange Monte Carlo method to the geometry optimization of the Li-6 cluster. (C) 2001 Elsevier Science B.V. All rights reserved.
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