A few weeks ago on 21st and 22nd November of this year Pierre-Francois Loos invited me for two days to the Laboratoire de Chimie et Physique Quantiques of the Université Paul Sabatier Toulouse. On Thursday the 21st I had the chance to present our current status in DFTK and adcc …

read more# Preview release of the density-functional toolkit (DFTK)

As part of my research stay at the Matherials team of ENPC Paris Tech and Inria I have been developing the density-functional toolkit, DFTK.jl, together with Antoine Levitt and Eric Cancès. Finally after about six months of joint effort on this Julia code, we just released a first preview …

read more# JuliaParis: 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 more# 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 more# Interdisciplinary 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 more# Modern software-development 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 more# Coulomb 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 more# Julia 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 more# Coulomb Sturmian basis functions in electronic structure theory

After my first Coulomb Sturmian-related 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 more# ctx: Key-value datastructure for organised hierarchical storage

As an aside from my plane-wave DFT project at CERMICS, I spent some time in the last few weeks polishing up the

read more`ctx`

context library and publishing it via github. The`ctx`

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 more# SelfConsistentField.jl: A julia toolbox for coding self-consistent field algorithms

# 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# 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# 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# 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# 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# 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# 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)

# 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# 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# 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 …