Aachen: Beyond Gaussian-type orbitals

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 PhD thesis, 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.

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Beyond Gaussian-type orbitals (MathCCES lunch seminar) Creative Commons License