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Numerical View of Kiel

The interdisciplinary center of numerical simulation of the Christian-Albrechts-University of Kiel in cooperation with the GAMM Committee Efficient numerical methods for pdes organises the workshop

2nd Scientific Computing Seminar

Approximation in High Dimensions and the Electronic Schrödinger Equation

Christian-Albrechts-University of Kiel, Germany
June 29th to July 1st, 2006.

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17.15 - 17.45 Sambasiva Rao Chinnamsetty (Leipzig):
Wavelet Kronecker Tensor Product (WKT) Approximation in Quantum Chemistry

Thursday
29.6.2006

We discuss Wavelet Kronecker Tensor Product (WKT) Approximation in electronic structure calculations. Kronecker tensor products with the optimal rank provide an interesting alternative to the traditional Gaussian-type basisfunctions for orbitals and electron densities. We present low Kronecker rank approximation of electron densities for small molecules. Together with stable quadrature schemes for the Coulomb potential, low Kronecker rank approximation of electron density is used for an efficient evaluation of Hartree potential, where the individual components of Hartree potential can be efficiently represented in wavelet basis. Our results lead to a possible application in density fitting schemes.

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