Over the past half a year I became interested
in the `julia`

programming language.
It is a rather recent language (version 1.0.0 just released last August),
which promises to provide a modern approach to scientific computing.
From my experience so far, I like `julia`

a lot.
All aspects …

# 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 …

read more# Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock 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 exponential-type functions, molecular calculations based on Coulomb Sturmians …

read more# 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 …

read more# 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 …

read more# MRMCD18: 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 more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# 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 …

read more# Annual Colloquium 2017: Introduction to Bohrium

Last Thursday the PhDs of my graduate school gathered again for our self-organised 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 more# 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 …

read more# 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 …

read more# Advanced 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 more# IWR School: Mathematical Methods for Quantum Chemistry

From

read more**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 …# Lazy 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 more# HPC 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 more`php`

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 more`grep`

-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 more# Introduction to awk programming block course

Last year I taught a course about bash scripting, during which I briefly touched on the scripting language

read more`awk`

. 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 on`awk`

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

read more*property-based testing*into test suites for`C++`

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 more# Advanced 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 more# Tor 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 update-scripts in which I plan to …

read more# 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 …

read more# 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 …

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 more# 31st 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 more# Annual 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 two-day conference with graduate students presenting their project …

read more# 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 …

read more# 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 …

read more# Automatically encrypt root mails sent off-site

# 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 more`smartd`

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

read more*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 …# LinuX, SSDs and disk encryption

Last week I updated the OS on my SSD-only laptop to Debian Jessie and I thought that would be a good opportunity to finally set up full-disk encryption(FDE) on that machine as well. Against my usual policy I did not do so initially fearing the possible performance drawbacks from …

read more# Master Thesis: Tunnelling in water clusters

In my first post I'll briefly talk about my first proper piece of research, my

read more*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 …