Numerical optimization methods based on thermodynamic concepts are extended to the
case of continuous multidimensional parameter spaces. Techniques which allow this
strategy to be implemented efficiently and reliably, including a self-regulatory mechanism for …

A generalized simulated annealing method has been developed and applied to the
optimization of functions (possibly constrained) having many local extrema. The method is
illustrated in some difftcult pedagogical examples and used to solve a problem analyzed by …

There is a deep and useful connection between statistical mechanics (the behavior of
systems with many degrees of freedom in thermal equilibrium at a finite temperature) and
multivariate or combinatorial optimization (finding the minimum of a given function …

We present thesubspace sampling method (SSM), a novel Monte Carlo methodology for
simulating systems with large barriers. The subspace sampling method partitions
configuration space into subspaces. These subspaces are sampled using either random …

A Monte Carlo simulation for a lithium ion in 18.45 mol% aqueous ammonia has been
performed for 20° C, using pair potential functions obtained from ab initio MO calculations.
The results show that the lithium ion (in contrast to the sodium ion) is preferentially solvated …

A new global optimization algorithm for functions of continuous variables is presented,
derived from the “Simulated Annealing” algorithm recently introduced in combinatorial
optimization. The algorithm is essentially an iterative random search procedure with …

A general method, suitable for fast computing machines, for investigating such properties as
equations of state for substances consisting of interacting individual molecules is described.
The method consists of a modified Monte Carlo integration over configuration space. Results …

We propos e an accurate method to compute finite-temperature properties of defects in
semiconductors by combining quasi harmonic lattice dynamics with state-of-art electronic
structure calcula tions. We present a preliminary application of our scheme to the study of …