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Summary
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 CarParrinello 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 derivativefree 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.
