Research report 2004 - Max Planck Institute for Mathematics in the Sciences

Wavelets in Quantum Chemistry

Flad, Heinz-Jürgen; Hackbusch, Wolfgang

Wissenschaftliches Rechnen (Prof. Dr. Dr. h.c. Wolfgang Hackbusch)
MPI für Mathematik in den Naturwissenschaften, Leipzig

The vision to perform chemical experiments routinely on a computer has been realized nowadays, at least to some extent, by modern techniques in quantum chemistry. For future applications, however, it will be a major challenge to better incorporate the multiscale character of quantum chemical problems. Wavelets provide local and systematic decompositions of the quantities involved into their characteristic length- and energy-scales. Furthermore these decompositions lead to numerical algorithms with almost optimal complexity. We have studied within our research project various aspects of this approach for concrete model problems in many-particle theory. Thereby we are aiming to bridge the gap between quantum chemistry and the relevant disciplines in applied and numerical mathematics.

For the full text, see the German version.

Go to Editor View