Ab initio Monte Carlo simulated annealing method

Abstract

The major difficulty in computer simulations of metal and semiconductor clusters is the description of the many-body interactions. The pair-wise approximation commonly used to describe the system does not work well for covalent and metallic systems where many-body interactions play a crucial role. We present an ab initio Monte Carlo simulated annealing algorithm that describes the many-body interactions in metal and semiconductor clusters in terms of an ab initio correlated method at the level of second-order MΦller—Plesset perturbation theory. We apply the method to the mixed lithium—hydrogen cluster, Li 5H, as a test case for small clusters.