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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

14.10 - 14.40Alexey Neelov (Basel, Switzerland):
Convergence and performance analysis of wavelet methods for the solution of Schrödinger equation

Real space methods and in particular the wavelet based method have convincing fundamental advantages as basis sets for electronic structure calculations. Nevertheless they are not widely used. One reason for this are large prefactors in various operations. We perform a mathematical convergence and performance analysis of various implementations of wavelet algorithms that have been proposed in an ad hoc manner in the physics literature for the solution of Schrödinger's equation. There is at present no method that would allow to calculate the potential energy in an efficient way if the Daubechies wavelets are used. However for the interpolating wavelets there is a fast and accurate scheme that is expected to make wavelets more efficient for electronic structure calculations than the best finite difference schemes.

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