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# 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# 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

# 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# 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# 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# 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# 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 …