Last Thursday and Friday (17/18 February) I taught an introductory course to the Julia programming language. The course took place in virtual format and to my great surprise around 90 people from all over the world ended up joining. Luckily I had a small support team consisting of Gaspard …read more
A quick teaser to some workshops I will organise next year.
17/18 Feb 2022: Introduction to the Julia programming language (virtual).
In two half-day sessions I will provide a concise overview of the Julia programming language and offer to get some hands-on practice. The selection of exercises and small …
In an ongoing effort with Antoine Levitt our aim is to develop reliable density-functional theory (DFT) methods for computational materials design. Recently we looked into a strategy to automatically select the damping parameter for the self-consistent field iterations (SCF). Our adaptive damping approach is based on a theoretically sound quadratic …read more
The second event I co-organised at this year's JuliaCon (see this article for the other) was a Birds of Feather (BoF) discussion session titled Building a Chemistry and Materials Science Ecosystem in Julia. In this session Rachel Kurchin and I wanted to gather the various stakeholders working on Julia codes …read more
From 13th July till 30th July this year's JuliaCon finally took place virtually. The first week (13th till 27th) hosted a number of three-hour live-streamed sessions of workshops, while the "regular" conference with a number of prerecorded talks started on 28th.
After my introductory talk to electronic structure theory and …read more
After being moved by one year due to the pandemic, the last two weeks (from 17th to 28th May) the SIAM materials science conference finally took place in virtual form. Unfortunately this meant that the conference was scheduled in parallel to the SIAM Linear Algebra virtual conference, where I also …read more
Following my talk at Juliacon about our DFTK code last year (slides, recording, blog article), we have now published an extended abstract in the JuliaCon proceedings, which you can find below. The JuliaCon proceedings use the same open journals software stack to manage their publication infrastructure as the Journal of …read more
A couple of weeks ago, from 15th to 19th March, I participated in the virtual annual meeting of the German Association of Applied Mathematics and Mechanics (GAMM). For me this meeting was the first time I presented my work to an audience of applied mathematicians with a broad background and …read more
These past two days I have participated in the Tri-Lab Support Team (TST) meeting of the CESMIX, the newly founded Center for the Exascale Simulation of Material Interfaces in Extreme Environments at the Massachusetts Institute of Technology. Within the next few years the idea of the CESMIX is to develop …read more
Last Thursday I was invited to give a virtual talk at the Scientific Computing Seminar of working group of Prof. Nicolas Gauger at TU Kaiserslautern. Since the research in Prof. Gauger's group mostly concerns topics which are not directly related to electronic structure theory and density-functional theory (DFT), I chose …read more
Last week Wednesday I was invited to give a talk at the group seminar of the AG Christoph Jacob at TU Braunschweig, Germany. Christoph was especially interested in our recent publication on a posteriori error estimation in Kohn-Sham problems and so I decided to use the opportunity to give a …read more
Last week (24th and 25th September) I attended the 4th annual meeting of the Moansi (Modelling, analysis and simulation of Molecular Systems) work group of the GAMM. I already attended the Moansi meeting last year, where I very much enjoyed both the broad range of talks at the interdisciplinary border …read more
Following the submission of our paper on a posteriori error estimation in the Kohn-Sham equations a few months ago I was recently invited to present our work at the Faraday Discussions on New horizons in density functional theory. Being amongst speakers such as Kieron Burke, Andreas Savin or Weitao Yang …read more
For the past half a year or so Antoine Levitt and myself have been looking at a particular tricky busyness for solid-state density-functional theory (DFT) calculations, namely how to design efficient self-consistent field (SCF) schemes for large inhomogeneous systems. I have already previously reported on this matter in a short …read more
Since last Friday I have been attending JuliaCon, the annual conference for the Julia language. Naturally given the current situation the event did not take place "on location", but was instead converted into a virtual event. Albeit the different feel compared to a real-life conference the organisers did a very …read more
Fortunately the general lockdown due to the Corona pandemic slowly starts to ease around Paris as well. While basically all seminars are only virtual it is good to see old procedures and habits to slowly return. From my end I gave the first talk after the forced break today in …read more
After about a year of work on the density-functional toolkit (DFTK) we finally started using the code for some new science. Given the mathematics background of the CERMICS the first two DFTK-related articles were not so much about large-scale applications, but rather deal some fundamental questions of Kohn-Sham density-functional theory …read more
Earlier this month the first annual meeting of the French working group NBODY (GDR NBODY) took place in Lille. Since the GDR NBODY is an association of interdisciplinary scientists working on N-body problems in chemistry an physics, the about 80 participants came from a broad background ranging from quantum …read more
At this year's 36th Chaos Communication Congress in Leipzig, I signed up to give a short introductory workshop for Julia. To my surprise the room was completely packed yesterday, even though the meeting was scheduled for 11am on day 4 ... Everyone at the session was extremely engaged and packaged with …read more
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
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
A quick teaser for some Julia-related 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 meet-up of Paris. We want to gather the people in and around Paris, who are interested in …
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
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