Over the part year or so a side project I have been working off and on has been the adcc code. This python module allows to perform excited states calculation for simulating molecular spectra based on algebraicdiagrammatic construction (ADC) methods. The speciality of the adcc code is that (a) multiple …
read moreJuliaParis: Electronic structure simulations using Julia
Yesterday we had the first instance of the Julia Paris Meetup. As the name suggests a couple of us Julia enthusiasts in the French capital got together for one evening of talks and chatting about everyone's favourite programming language. It was a great occasion to finally meet some people in …
read moreTeasers for some upcoming Julia activities
A quick teaser for some Juliarelated activities around Paris, I am involved with in the next months.

17 Oct 2019, 19:00, QuantStack (27 Rue du Chemin Vert 75011, Paris): The first Julia meetup of Paris. We want to gather the people in and around Paris, who are interested in …

Interdisciplinary software for electronic structure theory: adcc and DFTK
Last week, from Wednesday to Friday, I paid the Technical University of Munich (TUM) a short visit for two great opportunities to present my work: Once in the theoretical chemistry group of Professor Wolfgang Domcke and once at the annual meeting of the modeling, analysis and simulation of molecular systems …
read moreInterdisciplinary software development in electronic structure theory (MQM Poster)
At the beginning of the month, from 30th June till 5th July, I attended the 9th Molecular Quantum Mechanics Conference in my old home Heidelberg. This occasion was a great opportunity to catch up with friends and colleges both in science and from my old circle in Heidelberg as well …
read moreModern softwaredevelopment techniques in electronic structure theory
A few weeks ago, on 23rd May I received an invitation to visit the Laboratoire de Physique des Lasers, Atomes et Molécules at the Université de Lille and present about my recent work. When it came to selecting a topic, me and my host, Andre Gomes, quickly agreed to focus …
read moreCoulomb Sturmian basis functions in electronic structure theory
Earlier this month, on 3rd of May, I was invited for a day to the Laboratoire de Physique et Chimie Théoriques of the Université de Lorraine in Metz. Unlike my earlier stay in Metz stay, during the MES conference, last August, I did not manage to enjoy this beautiful city …
read moreJulia lightning talk
Yesterday I gave a short lightning talk at the Inria Devmeetup about Julia. My intention was to show a few of the design aspects of this rather recent programming language and motivated from my experiences in my current PostDoc project at the MATHERIALS team hint at interesting ongoing developments. For …
read moreCoulomb Sturmian basis functions in electronic structure theory
After my first Coulomb Sturmianrelated talk at the LCT last November, I was approached by Julien Toulouse and asked whether I could give another talk providing a little more insight into Coulomb Sturmians and their potential.
A few weeks ago, on 29th March, it was thus about time for a …
read morectx: Keyvalue datastructure for organised hierarchical storage
As an aside from my planewave DFT project at CERMICS, I spent some time in the last few weeks polishing up the
read morectx
context library and publishing it via github. Thectx
library provides one approach how to tackle a common challenge in larger scientific simulation codes, namely how to …PostDoc position at CERMICS / Sorbonne Université
Last week I started my new position as a postdoctoral fellow at the MATHERIALS team of the Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS) laboratory and Inria Paris with an additional affiliation to the Institut des Sciences du Calcul et des Données at Sorbonne Université. As …
read moreSelfConsistentField.jl: A julia toolbox for coding selfconsistent field algorithms
Design of the molsturm quantumchemistry 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 JacquesLouis Lions) and the LCT (Laboratoire de Chimie …
read moreQuantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at HartreeFock level
This week we submitted a paper related to our ongoing work regarding the use of Coulomb Sturmian basis functions in electronic structure theory. Given the recent progress, which has been made with regards to the evaluation of molecular integrals based on these exponentialtype functions, molecular calculations based on Coulomb Sturmians …
read moreSimulating 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 …
read moreFrancoGerman Workshop 2018: Open problems related to the algebraicdiagrammatic construction scheme
In some of my recent projects, e.g. the PEADC paper, I got a little more into method development surrounding the algebraicdiagrammatic 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 …
read moreMRMCD18: Pitfalls for performance: Latencies to keep in mind
This weekend I attended the MRMCD18 in Darmstadt, which is one of the many chaos events where a few hundred people interested in computer science, hacking, making, politics and society gather for a weekend of talks, coding and discussion. Having participated in this event regularly in the past few years …
read moreMES 2018 in Metz: molsturm Towards quantumchemical method development for arbitrary basis functions
Currently I am attending the Molecular Electronic Structure 2018 conference in Metz, an electronicstructure theory conference intended for researchers working on novel methodologies, such as explicit correlation, density matrix theory, stochastic approaches or on discretisation techniques going beyond Gaussiantype orbitals.
Especially the latter aspect fits well to the kind of …
read moreEmbedding 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 algebraicdiagrammatic construction (ADC) approach.
The …
read moreCoulomb 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 …
read moreTowards quantumchemical method development for arbitrary basis functions
Last week we submitted the molsturm design paper titled Towards quantumchemical method development for arbitrary basis functions. This manuscript is a condensed summary of the arguments about design and implementation of a basisfunction independent selfconsistent field scheme (SCF) already presented in my PhD thesis.
Our approach to a basisfunctionindependent electronic …
read moreAachen: Beyond Gaussiantype 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 …
read morePublication 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 quantumchemistry 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 …
read moreOberwolfach 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 …
read moreOberwolfach 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 …
read moreAnnual Colloquium 2017: Introduction to Bohrium
Last Thursday the PhDs of my graduate school gathered again for our selforganised mini conference, named Annual Colloquium. Having organised this event myself as well a couple of years back, I had rather mixed feelings this time, since I most likely not be around in Heidelberg for another AC.
For …
read moreLazy 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 coorganised together with my supervisors Andreas Dreuw and Guido Kanschat as well as the head of my graduate school Michael Winckler.
From …
read moreCoulombSturmians 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 CoulombSturmian results I obtained.
Most importantly I added a few slides to …
read moreAdvanced bash scripting 2017
I am very happy to announce that my graduate school asked me to repeat the block course about
bash
scripting, which I first taught in 2015.In the course we will take a structured look at UNIX shell scripting from the bottom up. We will revise some elements about the …
read more[c¼h] Parallelised numerics in Python: An introduction to Bohrium
Thursday a week ago I gave a brief introductory talk in our Heidelberg Chaostreff about the Bohrium project. Especially after the HPC day at the Niels Bohr Institute during my recent visit to Copenhagen, I became rather enthusiastic about Bohrium and wanted to pass on some of my experiences.
The …
read moreIWR School: Mathematical Methods for Quantum Chemistry
From 2nd to 6th October 2017 the IWR hosts the school Mathematical Methods for Quantum Chemistry, which aims at shining some light into the simulation of quantum chemical problems and their mathematical properties. I am very happy to be part of the organising committee for this school, especially since I …
read moreLazy matrices in quantum chemistry
On my way back from Copenhagen last Thursday I stopped in Kiel to visit Henrik Larsson and some other people from last year's Deutsche Schülerakademie in Grovesmühle.
Henrik is doing his PhD at the group of Prof. Bernd Hartke and so I took the opportunity and gave a short talk …
read moreHPC day at Niels Bohr Institute
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
read morephp
in the background, just static html and some …look4bas: Small script to search for Gaussian basis sets
In the past couple of days I hacked together a small Python script, which searches through the EMSL basis set exchange library of Gaussian basis sets via the commandline.
Unlike the webinterface it allows to use
read moregrep
like regular expressions for matching the names and descriptions of the basis sets …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 …
read moreIntroduction to awk programming block course
Last year I taught a course about bash scripting, during which I briefly touched on the scripting language
read moreawk
. Some of the attending people wanted to hear more about this, so I was asked by my graduate school to prepare a short block course onawk
programming for this year …[c¼h] Testen mit Rapidcheck und Catch
Last Thursday, I gave another short talk at the Heidelberg Chaostreff NoName e.V. This time I talked about writing tests in
C++
using the testing libraries rapidcheck and Catch.In the talk I presented some ideas how to incorporate propertybased testing into test suites for
read moreC++
programs. The idea …51th Symposium on Theoretical Chemistry (Potsdam)
[c¼h] Einführung in die Elektronenstrukturtheorie
The week before my bash scripting course I gave another short talk for the weekly meeting of the Heidelberg Chaostreff NoName e.V. Unlike last time the talk was not concerned with a traditional "Hacker" topic, but much rather I tried to give a brief introduction into my own research …
read moreAdvanced bash scripting block course
Currently I am busy preparing the lecture notes and the exercises for the advanced bash scripting course that I will teach for PhD students of my graduate school. The course will be a block course running from 24th till 28th August and there are still some spaces. So in case …
read moreTor and Tor Browser update scripts
A while ago I setup a github account in order to contribute a BugFix to the dealii Finite Element software I am using for my PhD project. Since then not very much had happened to the account until I decided to add the repository updatescripts in which I plan to …
read moreA 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 …
read moreA 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 …
read more[c¼h] Härtere Crypto für unsere Services
Last Thursday I gave a talk (in German) in our local Chaostreff in Heidelberg — the NoName e.V. The main topic was to introduce the various cryptographic algorithms used in modern cryptography and to give practical advice how to improve the default configuration even further. The talk mainly focuses on …
read more31st Chaos Communication Congress
Just at the end of last year I went to the 31c3, the annual hacker's conference organised by the Chaos Computer Club. I've been following this event via the streams and by watching the recorded videos for many years. This time, however, I actually made my way to Hamburg. Even …
read moreAnnual Colloquium 2014
Last Monday and Tuesday this year's most important event of the HGS Mathcomp (my graduate school) took place — the Annual Colloquium. Being part of the organising committee we stepped into the footsteps of the previous ACs and planned it as a short twoday conference with graduate students presenting their project …
read more50th 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 …
read morePhD 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 RuprechtKarlsUniversität Heidelberg. The principle aim of the project is to replace the common formalism of using atomcentered basis functions (e.g. Gaussian atomic orbitals …
read moreAutomatically encrypt root mails sent offsite
Motivation
Especially for server's which are required to run 24/7 it is absolutely crucial that one stays updated on the machine's status. E.g. using programs like the
read moresmartd
daemon of smartmontools provides a good method to detect ageing hard disk long before failures actually occur. Like many other …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 …
read moreLinuX, SSDs and disk encryption
Last week I updated the OS on my SSDonly laptop to Debian Jessie and I thought that would be a good opportunity to finally set up fulldisk encryption(FDE) on that machine as well. Against my usual policy I did not do so initially fearing the possible performance drawbacks from …
read moreMaster Thesis: Tunnelling in water clusters
In my first post I'll briefly talk about my first proper piece of research, my Master thesis. As part of my last year of Cambridge I spent 6 months doing a project in the theoretical chemistry group of Prof. Dr. Stuart Althorpe. Although I've done a few smaller research projects …
read more