Speaker

Prof. Dr. Reinhold Schneider, Institut für Mathematik, TU Berlin

Contents

We analyze the augmented plane wave methods which are widely used in full-potential electronic structure calculations. We introduce a nonconforming method and the augmented methods are viewed as a special case. A priori error estimate is given and numerical experiments are presented to support our theory. Parts of the results are extended to Numerical Atomic Orbital basis functions.

Time

Thursday, 26 April 2012, 15:15

Venue

Jülich Supercomputing Centre, Hörsaal, building 16.3, room 006

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