27 September 2010 to 1 October 2010
CSIR Convention Centre
Africa/Johannesburg timezone

A new Method for Solving the Three-Dimensional Schroedinger Equation in the Presence of Coulomb Singularities

Not scheduled
CSIR Convention Centre

CSIR Convention Centre

CSIR, Pretoria
Presentation Track G - Theoretical and Computational Physics


Prof. Moritz Braun (University of South Africa)


Solving an effective three-dimensional Schroedinger equation is a key ingredient of computational methods for the calculation of atomic, molecular and solid state properties. However, the presence of Coulomb singularities at the nuclei is a challenge for the convergence of any method. In this contribution a new approach is introduced, which is based on writing the wave function as a product of a function that fulfills the cusp condition at all nuclei and a second function that is expanded in a finite element basis set. This approach is discussed in some detail yielding a variational principle for the second function.

Primary author

Prof. Moritz Braun (University of South Africa)

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