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
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 algebraic-diagrammatic construction (ADC) methods. The speciality of the adcc code is that (a) multiple …read more
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 more
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 useread more
grep-like regular expressions for matching the names and descriptions of the basis sets …
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
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