Ph.D., Free University Brussels, 1982

Molecular reaction dynamics, Software engineering

My research focus is molecular reaction dynamics including explicit non-adiabatic effects. This is done by solving the Schrodinger equation for the coupled system of nuclei and electrons in the molecules. The method is called END for electron nuclear dynamics. During 2005-2008 we are developing a new wave function for such dynamics called VHF for vector Hartree-Fock. This is based on a fully dynamic, non-orthogonal, multi-configurational wave function.

My second interest is in applying modern software engineering techniques to create reliable high-performance software for the solving this coupled system numerically. I have been working with Prof. Rod Bartlett since 2003 on a new architecture for parallel software and a new programming language called SIAL for super instruction assemble language. This software design is used in the new parallel version ACES III of the electronic structure software developed by Dr. Bartlett and his collaborators.

The parallel scaling performance and absolute performance of the new software is surprisingly good.