From Monday till Wednesday this week I was invited to the computational mathematics
research group of
Prof. Dr. Benjamin Stamm
at the RWTH Aachen University.
In retrospect I am very thankful for the invitation,
since the three days turned out to be filled with
fruitful discussions, scientific exchange and brainstorming of ideas.
I really enjoyed the interdisciplinary spirit of the group,
where research is conducted
on a broad spectrum of topics
ranging from developing fundamental models for classical dynamics,
electrostatics and physical processes in batteries
to domain decomposition methods for electronic structure theory.
I overall found it very enlightening to talk to the
PhD students and Post Docs of the group, since the background
of the group members is almost as diverse as the topics these people work on.
Last Tuesday I was invited to give a talk as part of the
MathCCES lunch seminar
talk series. I decided to present an overview of the discretisation methods
commonly employed in electronic structure theory.
In my talk titled
State of the basis in electronic structure theory:
Sketching the scene beyond Gaussian-type orbitals
I discussed and contrasted a range of basis function types,
which may be used for numerical modelling in quantum chemistry.
Special focus was put on uncommon basis function types,
that is basis sets different from contracted Gaussian-type orbitals.
Overall this talk could be considered an extension of section 5.3 of my
where a subset of the basis function types mentioned in the talk
are discussed in greater depth and elaborating more on the details
with respect to applying them for
solving the Hartree-Fock self-consistent field problem.
As usual the slides are attached below.