Outlook to 2022

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 projects makes the course particularly well-suited for interdisciplinary researchers in the computational sciences, but is free and open to everyone. Course website. Registration link.
20-24 Jun 2022: CECAM workshop: Error control in first-principles modelling (Lausanne, Switzerland).
In this workshop, which I organise jointly with Gábor Csányi, Geneviève Dusson, Youssef Marzouk, we plan to bring together mathematicians and simulation scientists to discuss error control and error estimation in first-principles simulations, an aspect which to date has seen too little attention in our opinion. We want to bring together experts on numerical analysis and uncertainty quantification on the one hand and researchers working on electronic-structure and molecular-dynamics methods on the other to identify promising directions of research to make progress in this topic. Website and registration.
29-31 Aug 2022: DFTK school: Numerical methods for density-functional-theory simulations (Paris, France).
Antoine Levitt and Eric Cancès and myself will organise an interdisciplinary summer school next year, centred around our joint work on DFTK and numerical developments in density-functional theory (DFT). With the school we want to bridge the divide between simulation practice and fundamental research in electronic-structure methods: It is is intended both for researchers with a background in mathematics and computer science interested to learn the numerics of DFT and physicists or chemists interested in modern software development methodologies and the mathematical background of DFT. Course website. Registration link.

Challenges and prospects of a posteriori error estimation in density-functional theory

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 …
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Posted on Mi 21 Oktober 2020 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry error estimates numerical analysis Kohn-Sham high-throughput and invited talk
Faraday Discussions: New horizons in density functional theory

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 …
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Posted on Di 15 September 2020 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry error estimates numerical analysis Kohn-Sham and high-throughput
A posteriori error estimation for the non-self-consistent Kohn-Sham equations

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 …
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Posted on Di 28 April 2020 in Publications.
Tags: electronic structure theory theoretical chemistry DFTK Julia DFT numerical analysis Kohn-Sham and error estimates