We study the structure of the wavefunctions of molecules and atoms at the singularities of the over-all potential V. The considered operator is the non-relativistic Schroedinger-operator with fixed nuclei (the Born-Oppenheimer approximation), and Coulomb-interactions (between the electrons, as well as between the nuclei and the electrons). The behaviour of the wavefunction at the singularities of V is sought charaterized through a 'global' factorization which incoorporates the singularities of the wavefunction to as high a degree of smoothness as possible. Apart from bringing (theoretical) understanding of the structure of the wavefunctions, this work might be of importance for convergence rates of approximative computations of energies and wavefunctions in e.g. quantum chemistry. This is an ongoing collaboration with S.Fournais, CNRS, Laboratoire de Mathématiques, Université de Paris Sud, France, and M. Hoffmann-Ostenhof and T. Hoffmann-Ostenhof, University of Vienna, Austria.
|Effective start/end date||01/12/2008 → 01/12/2008|