High-throughput density-functional theory calculations: An interdisciplinary challenge

Last Thursday I was invited to give a virtual talk at the Scientific Computing Seminar of working group of Prof. Nicolas Gauger at TU Kaiserslautern. Since the research in Prof. Gauger's group mostly concerns topics which are not directly related to electronic structure theory and density-functional theory (DFT), I chose to present my current research from a rather broad and introductory angle. Main focus of my talk was thus to hint at the interdisciplinary challenges arising in high-throughput methods in DFT simulations, followed by a summary of a few of my recent projects in the field.

I was glad for the opportunity to spread the word about the difficulties with high-throughput methods in DFT. Firstly because I think it is an absolutely fascinating topic, but secondly because it is one where input from fields beyond the standard "culprits" of chemistry, physics and materials science is beneficial to solve the upcoming problems. In fact exactly this hope to get other fields and people with non-standard backgrounds involved was one of the driving forces behind our density-functional toolkit DFT code, which I also briefly presented.

I hope that my talk got some of the audience more interested in DFT and I look forward to continue the discussions at a later point, hopefully meeting the Gauger group in person in Kaiserslautern.

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High-throughput density-functional theory calculations: An interdisciplinary challenge (Slides)

Challenges and prospects of a posteriori error estimation in density-functional theory

Last week Wednesday I was invited to give a talk at the group seminar of the AG Christoph Jacob at TU Braunschweig, Germany. Christoph was especially interested in our recent publication on a posteriori error estimation in Kohn-Sham problems and so I decided to use the opportunity to give a …
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Posted on Mi 21 Oktober 2020 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry error estimates numerical analysis Kohn-Sham high-throughput and invited talk
Design of the molsturm quantum-chemistry framework

A few weeks ago, on 23rd November, I was invited to speak at the mathematics and chemistry seminar (GdT mathématiques et chimie) at Sorbonne Université in Paris. This seminar is a joint meeting of theoretical chemists and mathematicians from the LJLL (Laboratoire Jacques-Louis Lions) and the LCT (Laboratoire de Chimie …
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Posted on So 23 Dezember 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry Coulomb Sturmians convergence and invited talk
Simulating chemistry: Enabling novel approaches for modelling the electronic structure of molecules

Last week Wednesday I was invited to present my research in front of a bunch of young researchers from the Heidelberg Laureate Forum visiting our institute. Whilst I would have loved to attend the full week of the forum, I am happy that in this way I was able to …
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Posted on So 30 September 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry workshop and invited talk
Franco-German Workshop 2018: Open problems related to the algebraic-diagrammatic construction scheme

In some of my recent projects, e.g. the PE-ADC paper, I got a little more into method development surrounding the algebraic-diagrammatic construction scheme (ADC). Even though quite a few people from the Dreuw group in Heidelberg are involved with ADC development and we have regular talks on ADC, I …
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Posted on Di 18 September 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry algebraic-diagrammatic construction workshop and invited talk
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 …
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Posted on So 03 Juni 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry finite elements Coulomb Sturmians basis functions Hartree-Fock and invited talk
Oberwolfach workshop: Mathematical Methods in Quantum Chemistry

Last week I was invited to the Mathematical Research Institute Oberwolfach (Mathematisches Forschungsinstitut Oberwolfach) for a workshop about Mathematical Methods in Quantum Chemistry. I am really grateful to the organisers Eric Cancès, Gero Friesecke, Trygve Helgaker and Lin Lin for asking me to join this meeting as it turned out …
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Posted on Mi 28 März 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry lazy matrices Coulomb Sturmians invited talk and workshop
Lazy matrices talk from the IWR school 2017

As mentioned in a previous post on this matter last month, from 2nd to 6th October, the IWR hosted the school Mathematical Methods for Quantum Chemistry, which I co-organised together with my supervisors Andreas Dreuw and Guido Kanschat as well as the head of my graduate school Michael Winckler.

From …
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Posted on Sa 11 November 2017 in Research.
Tags: talk theoretical chemistry workshop electronic structure theory lazy matrices invited talk and contraction-based methods
HPC day at Niels Bohr Institute

For the second time I currently have the pleasure of staying a couple of weeks at the eScience group of Prof. Brian Vinter at the Niels Bohr Institute in Copenhagen. Same as last time the atmosphere in the group is very welcoming and I really enjoy the many fruitful discussions …
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Posted on Sa 20 Mai 2017 in Research.
Tags: talk electronic structure theory theoretical chemistry lazy matrices invited talk and workshop
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
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