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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 Tuesday, 29th of June, 2004

9.30 - 10.15Heinz-Jürgen Flad (Leipzig):
Wavelet Approach to Jellium-Type Models

We discuss the performance of wavelet expansions for Hartree-Fock and correlated wavefunctions by means of various jellium-type models. These models serve as benchmark problems for the development of wavelet methods in electronic structure calculations. In the first part of the talk, we present a multiresolution Hartree-Fock method for quasi two-dimensional systems, which can be considered as a generalized version of jellium slabs. Possible applications of this method are certain model problems for semiconductor heterostructures. The incorporation of electron correlations is subject of the second part of the talk. We discuss the computational complexity of wavelet expansions for Jastrow-type correlation functions, which are treated within a coupled-electron pair approximation. Sparse wavelet representations for Jastrow factors enable an efficient description of electron correlations, especially near the inter-electron cusp. Our discussion of the computational complexity for the evaluation of matrix elements is based on a diagrammatic multiresolution analysis.

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