MOLECULAR UNIVERSE

Expertise in Research and Complementarity
The Göteborg team is lead by Prof. G. Nyman (GN). GN has broad experience in computational reaction dynamics, which includes classical and quantal dynamics, and reaction rate theories. After receiving his PhD in Sweden, GN did postdoctoral research in Australia (Canberra and Sydney). He was then a research associate in Sweden before a two year research period at Cambridge University (England). GN returned to Sweden in 1994 as acting Senior Lecturer. He set up a research group working on computational reaction dynamics with focus on time-independent and time-dependent quantum dynamics approaches to chemical reactions He was appointed Senior Lecturer in 1995. GN's group has contributed by developing new theory and efficient algorithms to enhance the tractability of both time-dependent and time-independent quantum dynamics calculations. Based on these contributions, he was promoted to Full Professor in May 2001. Presently the Göteborg team also performs direct dynamics calculations, particularly using the Car-Parrinello approach, and semiclassical dynamics calculations. These approaches are complementary to other theoretical approaches and of obvious complementarity to the experimental approaches to reaction kinetics. The computational reaction dynamics group in Göteborg collaborates with other groups in theoretical physical chemistry at Göteborg University and Chalmers University of Technology (located on the same campus) which has allowed an efficient handling of computational resources. The excellent status of research at Göteborg University resulted for instance in the year 2000 Nobel Prize for Medicine being awarded to Arvid Carlsson at Göteborg University. The excellence of the research in Chemistry in Göteborg is partly also shown by the fact that two of the five members of the Nobel Committee for Chemistry are in Göteborg. The Göteborg team has participated in European collaborative research over the last decade through a number of COST actions. The Göteborg team has collaborated previously with Professor Clary's group, now in Oxford.
Expertise in Training and Knowledge Transfer
The postdoctoral fellow (PDF) would be employed by the Department of Chemistry at Göteborg University. PDFs in Göteborg are expected to attend (and contribute to) the programme of research seminars, which include (at least) a seminar every week in chemical physics and one on more general chemical topics (many more seminars are available in the Departments of Chemistry and Physics). A number of doctoral and advanced undergraduate courses are available to every PDF in Göteborg. Members of Prof. Nyman's group regularly attend and present work at national and international meetings. There is also the possibility for PDFs to play a small role in the teaching of undergraduates. These various activities will ensure that the continued training of a PDF in Göteborg will have breadth as well as depth, and will assist the PDF in moving from his/her previous student role towards that of an active research supervisor, capable of managing both research projects and teams, and therefore being fully involved in knowledge transfer. Over the past four years, GN has been main supervisor for 5 PhD students (4M, 1F), of whom 3 have graduated and 2 are current students. GN is also assistant supervisor for 4 current PhD students (3M,1F). He has also supervised 2 PDFs (2M), of whom one is current.
Involvement of Key Scientific Staff.

Significant References
1. Gunnar Nyman and Hua-Gen Yu, Iterative diagonalization of a large sparse matrix using spectral transformation and filter diagonalization, Journal of Computational Methods in Applied Sciences and Engineering, 2002.
2. Girts Barinovs and Gunnar Nyman, On the resolution of the filter diagonalization method, Chemical Physics 281, 23-31, (2002).