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Numerical View of Kiel

The DFG-Priority Program 1145 Modern and universal first-principles methods for many-electron systems in chemistry and physics in cooperation with the GAMM Committee Efficient numerical methods for pdes and the Christian-Albrechts-University of Kiel organises the workshop

1st Scientific Computing Seminar

Numerical Analysis in Quantum Chemistry

Christian-Albrechts-University of Kiel, Germany
June 28th to 30th, 2004.

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Lecture on Monday, 28th of June, 2004

14.55 - 15.55Harry Yserentant (Berlin):
The smoothness of electronic wave functions and ways to exploit it

The electronic Schrödinger equation describes the motion of electrons under Coulomb interaction forces in the field of clamped nuclei and forms the basis of quantum chemistry. The talk is first concerned with the regularity properties of the corresponding wavefunctions that are compatible with the Pauli principle. It is shown that these solutions possess certain square integrable mixed weak derivatives of order up to N+1 with N the number of electrons. The result mathematically substantiates approximation methods that are based on the idea of sparse grids or hyperbolic cross spaces. A construction of this type is presented.

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