1. 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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  2. 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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  3. MES 2018 in Metz: molsturm Towards quantum-chemical method development for arbitrary basis functions

    Currently I am attending the Molecular Electronic Structure 2018 conference in Metz, an electronic-structure theory conference intended for researchers working on novel methodologies, such as explicit correlation, density matrix theory, stochastic approaches or on discretisation techniques going beyond Gaussian-type orbitals.

    Especially the latter aspect fits well to the kind of …

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  4. Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

    Yesterday the journal of chemical theory and computation accepted our manuscript titled Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. In this work we describe the combination of the polarisable embedding (PE) scheme for including environmental effects with the algebraic-diagrammatic construction (ADC) approach.

    The …

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  5. Coulomb Sturmians in electronic structure theory (Poster at 16th ICQC)

    Last week from 18th till 23rd June I attended the 16th International Congress of Quantum Chemistry (ICQC) in Menton, France. Apart from the absolutely stunning scenery at the French Riviera as well as the historic conference building, the conference was a great opportunity to meet up and discuss with people …

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  6. Towards quantum-chemical method development for arbitrary basis functions

    Last week we submitted the molsturm design paper titled Towards quantum-chemical method development for arbitrary basis functions. This manuscript is a condensed summary of the arguments about design and implementation of a basis-function independent self-consistent field scheme (SCF) already presented in my PhD thesis.

    Our approach to a basis-function-independent electronic …

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  7. 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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  8. Publication of my PhD thesis

    Finally, after quite some years of work I have successfully defended my PhD thesis with the title Development of a modular quantum-chemistry framework for the investigation of novel basis functions on 22nd May. An electronic version of the text has now been published online.

    To make the topic of my …

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  9. Oberwolfach reports: Molsturm modular electronic structure theory framework

    As announced in my previous post about the Oberwolfach workshop on Mathematical Methods in Quantum Chemistry, the proceedings of each Oberwolfach workshop are published in the form of an article in the Oberwolfach reports. For this purpose each speaker is asked for an extended abstract summarising the content of his …

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  10. 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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  11. 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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  12. Coulomb-Sturmians and molsturm

    Yesterday I gave a talk at our annual group retreat at the Darmstädter Haus in Hirschegg, Kleinwalsertal. For this talk I expanded the slides from my lazy matrix talk in Kiel, incorporating a few of the more recent Coulomb-Sturmian results I obtained.

    Most importantly I added a few slides to …

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  13. A new home in a new design

    Finally I successfully managed to migrate my blog articles from the old wordpress blog at blog.mfhs.eu to their new home right here. Thanks to the awesome static site generator pelican this site now works without any of this horrible php in the background, just static html and some …

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  14. A thankful goodbye

    As announced on our group website, Dr. Michael Wormit, passed away in a tragic accident a week ago Saturday, the 14th of March. Michael's loss leaves a gap behind that cannot be closed — both on a scientific and on a personal level.

    I myself am thankful and proud that I …

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  15. 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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  16. SSH through SSH SOCKS Proxy

    Setting up a SOCKS Proxy using ssh

    Port forwarding in ssh is really great. Next to local and remote forwarding there is also dynamic port forwarding that essentially turns the ssh server into a SOCKS Proxy server. This means that you can actually route all the traffic of a local …

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