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 did not yet have the chance to really take a deeper look at this method myself.

Last week I was invited to the Franco-German Workshop on mathematical aspects in computational chemistry 2018, where a selection of chemists and mathematicians from France and Germany and a few other places got together to talk about their recent advances, but most importantly to discuss. From the ADC side I had already collected a few potential angles for improvement in recent month and this occasion thus seemed ideal to both brush up on my knowledge of ADC and at the same time present on ADC.

In the spirit of such a rather hands-on-type workshop, I only quickly glanced over the current status of ADC as an excited-states method. Afterwards introduced common numerical procedures and pointed at currently open problems and challenges. From the discussions directly after the lecture as well as the remaining days of the workshop, a few interesting ideas emerged and I am already looking forward to trying them out. As per usual the slides of my talk are attached below.

Link	Licence
Slides Challenges and open problems related to the algebraic diagrammatic construction scheme

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