Speaker
Prof.
Moritz Braun
(University of South Africa)
Description
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)
