P.E. Van Camp - Böcker

The International Workshop on "The Use of Supercomputers in Theoretical Science" took place on January 24 and 25, 1991, at the University of Antwerp (UIA), Antwerpen, Belgium. It was the sixth in a series of workshops, the fIrst of which took place in 1984. The principal aim of these workshops is to present the state of the art in scientific large-scale and high speed-computation. Computational science has developed into a third methodology equally important now as its theoretical and experimental companions. Gradually academic researchers acquired access to a variety of supercomputers and as a consequence computational science has become a major tool for their work. It is a pleasure to thank the Belgian National Science Foundation (NFWO-FNRS) and the Ministry of ScientifIc Affairs for sponsoring the workshop. It was organized both in the framework of the Third Cycle "Vectorization, Parallel Processing and Supercomputers" and the "Governemental Program in Information Technology". We also very much would like to thank the University of Antwerp (Universitaire Instelling Antwerpen -VIA) for fInancial and material support. Special thanks are due to Mrs. H. Evans for the typing and editing of the manuscripts and for the preparation of the author and subject indexes. J.T. Devreese P.E. Van Camp University of Antwerp July 1991 v CONlENTS High Perfonnance Numerically Intensive Applications on Distributed Memory Parallel Computers .................... . F.W. Wray Abstract ......................................... .

The International Workshops on "The Use of Supercomputers in Theoretical Science" have become a tradition at the Univer­ sity of Antwerp, Belgium. The first one took place in 1984. This volume combines the proceedings of the second work­ shop (December 12, 1985), of the third (June 16, 1987) and of the fourth (June 9, 1988). The principal aim of the International Workshops is to present the state-of-the-art in scientific high speed computa­ tion. Indeed, during the past ten years computational science has become a third methodology with merits equal to the theo­ retical and experimental sciences. Regretfully, access to supercomputers remains limited for academic researchers. None­ theless, supercomputers have become a major tool for scientists in a wide variety of scientific fields, and they lead to a realistic solution of problems that could not be solved a decade ago. It is a pleasure to thank the Belgian National Science Foundation (NFWO-FNRS) for the sponsoring of all the workshops. These workshops are organized in the framework of the Third Cy­ cle "Vectorization, Parallel Processing and Supercomputers", which is also funded by the NFWO-FNRS. The other sponsor I want to thank is the University of Antwerp, where the workshops took place. The University of Antwerp (UIA), together with the NFWO-FNRS, are also the main sponsors of the ALPHA-project, which gives the scientists of Belgium the opportunity to obtain an easy supercomputer connection.

This volume contains of the proceedings of the CECAM {Centre d'Etudes de Calcul Atomique et Moleculaire} workshop on "Ab Initio Calculation of Phonon Spectra" which took place at the campus of the University of Antwerpen (Universitaire Instelling Antwerpen) on June 4 and 5, 1981. This workshop was sponsored by the Universitaire Instelling Antwerpen, by the Belgian "Nationaal Fonds voor Weten- schappelijk Onderzoek" and the Belgian Ministry of Education and Cultural Affairs. Although the calculation of phonon spectra in a solid has long been known to solid state physicists, it is only in the last decade that a macroscopic theory which treats the response of the electrons to the vibrations of the ions has been developed in a successful way. In the case of semiconductors numerical calculations of phonon frequencies were not performed until very recently due to the complex- ity of the problem. The correct treatment of the electron in the crystal has also led to an investigation of electron-phonon inter- action, including many body effects. Success has been achieved in the calculation of phonon anomalies and the coupling parameters in transition metals.In the case of surfaces the conductions for the appearance of electronic instabilities and the coupling of the resulting charge density wave to the lattice have been studied.