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.

Link
Slides Beyond Gaussian-type orbitals

The design of molsturm

Yesterday I was invited to the give a talk at the group seminar of Prof. Thomas Kühne at the University of Paderborn. I was really happy about this invitation, since this gave me a great opportunity to talk about the recent direction my PhD has taken.

Motivated from the problems …
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Posted on Sa 10 Dezember 2016 in Research.
Tags: talk electronic structure theory theoretical chemistry lazy matrices finite elements Hartree-Fock and invited talk
51th Symposium on Theoretical Chemistry (Potsdam)

Last week I went to the annual Symposium on Theoretical Chemistry. This time the 51th STC took place from the 20th till the 24th of September in Potsdam.

Unlike last year, where the conference business was all new to me, this year it was more like returning to a place …
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Posted on Fr 02 Oktober 2015 in Research.
Tags: poster electronic structure theory theoretical chemistry conference STC finite elements and Hartree-Fock
A short return to Cambridge

About two weeks ago, on Friday the 13th of March, I was invited back to the Chemistry Department at the University of Cambridge. As part of their Theoretical Chemistry Informal Seminar talk series I was asked to give a short talk (Abstract) about my current research. Needless to say that …
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Posted on Do 26 März 2015 in Research.
Tags: talk electronic structure theory theoretical chemistry finite elements Hartree-Fock and invited talk
50th Symposium on Theoretical Chemistry (Vienna)

Last month, from 14th to the 18th of September, I attended my first conference. Together with many members of my group I was at the 50th Symposium on Theoretical Chemistry in Vienna. It was a great opportunity to present my work, get feedback on some ideas and get to know …
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Posted on Do 09 Oktober 2014 in Research.
Tags: poster electronic structure theory theoretical chemistry conference STC finite elements and Hartree-Fock
PhD Project: Finite Element Methods in Quantum Chemistry

In January I officially started my PhD in the Theoretical Chemistry group of Prof. Dr. Andreas Dreuw at the Interdisziplinäres Zentrum für wissenschaftliches Rechnen of the Ruprecht-Karls-Universität Heidelberg. The principle aim of the project is to replace the common formalism of using atom-centered basis functions (e.g. Gaussian atomic orbitals …
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Posted on Fr 29 August 2014 in Research.
Tags: Hartree-Fock theoretical chemistry electronic structure theory and finite elements