This project represents a joint effort of theoretical physicists and mathematicians to address the problem of finding the global minimum of functions arising in physical applications.

Although numerous techniques and algorithms exist to tackle the problems, not always are they put to best use. The application of a given algorithm to a specific problem should be done taking into account the structure of the function to be minimized, in particular the process by which this function is evaluated. In some cases a combination of different techniques is the most efficient way to solve the problem. Examples of the successful application of this approach are the Car-Parrinello and Langevin dynamics techniques of molecular dynamics.

The research activities of the team physicists requiring the use of optimization techniques fall into two main categories: molecular geometry optimization (performed in the framework of molecular dynamics techniques) and gauge fixing in lattice quantum chromodynamics (QCD). In this project they propose to study the efficiency of algorithms like simulated annealing, genetic algorithms and derivative-free optimization algorithms in the search for the minimum energy molecular configuration of clusters and in lattice QCD gauge fixing. In some cases it will be of interest to also find local minima lying close to the global minimum.

The Centro de Física Computacional is a new research unit at the Physics Department of the University of Coimbra. The researchers that founded this unit have a common interest in the use of advanced computation to solve many different theoretical physics problems. One of the goals of this project is therefore the development of a software package to be used at the Centro de Física Computacional that implements the optimization algorithms that prove to be the most useful. This package will be flexible enough to be used with all sorts of computer codes and will be written from scratch to benefit from parallel computing architectures, whenever these are available. The package will be made of public domain.

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Last updated: March 08, 1999.