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
SummaryThe 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.