Cerebrations on Computational Science.

Wlodzislaw Duch

Academic Programs in Computational Science and Engineering Education, Albuquerque, New Mexico 10-12.02.1994; available in electronic form via gopher from Educational High-Performance Computing Project; also Proceedings from Conference "Toruń Unix Center", 25-26.03.1994.

This article describes some ideas on the present state and the future development of computational sciences. What is computational science, whom should we teach and what should we teach? I will try to give some answers to these questions based on many years of experience in teaching, developing algorithms, writing programs and running large-scale calculations in quantum chemistry and molecular physics. I will also write a bit about computational science in Europe in general, and on recent projects at my home institution, the Nicholas Copernicus University in Torun, Poland. What about the second, user-oriented route to computational science? Most of the programs running on supercomputers use rather unique algorithms, and they were created by computational physicists or chemists. To help the sophisticated computer users to create computational models without great effort we need higher level tools. Such tools are coming, although still more often on the personal computer or workstation platforms than on supercomputers. Symbolic algebra languages, such as Maple, Mathematica, Axiom, Macsyma or MATLAB make creation of mathematical models much easier. They are described as languages for mathematical computation and visualization. These languages are available on powerful workstations and some are appearing even on supercomputers. They contain very specialized knowledge related to heuristic methods of symbolic computation. Intelligent software (H. Abelson et. al., Comm. ACM 5/1989; G.H.F. Diercksen and G.G. Hall, Computers in Physics 4/94), or numerical computations coupled with expert system, could make the use of high performance computers significantly easier, but it will take some time before such software will arrive.

Paper in PDF format, 108 KB

Projects on similar subject and BACK to the on-line publications of W. Duch.