ABSTRACT
This chapter presents a number of classical and quantum simulation methods aimed at obtaining the basic physical properties of atomic clusters. So far, simulation techniques have been tested with systems of relatively small dimensionality. The stochastic techniques we have chosen in this book are powerful, and the reader will find in this chapter that all of these can be applied to multidimensional systems with only few modifications. The interpretation of simulation results can be accomplished only after an understanding of the features of the underlying potential energy surface is achieved. Since a number of structural characterization methods are presented in Chapter 8 using the potential energy surface of Ar7, we are using Ar7 to test the algorithms presented in this chapter as well. It has been an important goal to understand how clusters form in the first place. Cluster nucleation remains an important problem [848]. The community has made considerable progress toward understanding the thermodynamics of Lennard-Jones and similar isotropic systems. Numerous investigations have shown that edge effects deeply affect the thermodynamic behavior of finite systems. The peculiarity of melting in finite matter, and the discovery of the liquid-solid coexistence in relatively broad regions of temperature were first made in the process of simulating Lennard-Jones clusters [830, 837, 838, 841, 843, 844, 846].
