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
| 14.00 - 15.00 | Claude Le Bris (Paris, France): Numerical analysis for computational chemistry: an overview of years of efforts | |
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We shall overview works of mathematical and numerical analysis for computational chemistry, in particular regarding the convergence of SCF algorithms for electronic structure calculations. Some emphasis will also be laid on the introduction of some new methods, either for the solution of the linear problem or for the SCF loop. |