Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters

Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters 

Robert Q. Topper/ David L. Freeman/ Denise Bergin/ and Keiman R. LaMarche  

This chapter is written for the reader who would like to learn how Monte Carlo methods are used to calculate thermodynamic properties of systems at the atomic level, or to determine which advanced Monte Carlo methods might work best in their particular application. There are a number of excellent books and review articles on Monte Carlo methods, which are generally focused on condensed phases, biomolecules or electronic structure the-ory. The purpose of this chapter is to explain and illustrate some of the special techniques that we and our colleagues have found to be particularly 

Reviews in Computational Chemistry, Volume 19 edited by Kenny B. Lipkowitz, Raima Latter, and Thomas R. Cundari ISBN 0-471-23585-7 Copyright 2003 Wiley-VCH, John Wiley 8c Sons, Inc. 

This chapter has been written with the goal of describing methods that are generally useful. However, many of our discussions focus on applications to atomic and molecular clusters (nanodimensional aggregates of a finite number of atoms and/or molecules).We do this for two reasons  

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Robert Q. Topper, David, L. Freeman, Denise Bergin, and Keirnan R. LaMarche, Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters. 

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