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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

8.30 - 9.30Stefan Goedecker (Basel, Switzerland):
Achieving linear scaling in electronic structure calculations and atomistic simulations

The physical foundations and the basic algorithmic approaches that allow to obtain linear scaling in electronic structure calculations will be reviewed. Linear scaling is however also desirable in other higher level operations for atomistic simulations. As an example, a scheme for linear scaling geometry optimization will be presented.

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