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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 this was truly a great honour.

Even though the conference had to be virtual, I enjoyed it very much, especially because of its very unusual format. Unlike most other conferences where the presenting author typically does his thing for like 30 minutes, followed by just a few questions, the situation is completely reversed for the Faraday discussions. Since we had to submit our paper already months in advance (and this was shared with the other participants) the content of my talk was already known to the audience. The main chunk of the time at the conference was therefore allocated to the discussion and not to the presentation. My few slides therefore only briefly recap our work and hint at the general motivation and outlook. As I hoped our work did indeed stimulate an intense discussion with interested and stimulating questions, which I really appreciated (thanks to everyone who asked or commented). As far as I understand both the paper as well a transcript of the discussion will be part of the official Faraday Discussions conference proceedings, which will be published by the Royal Society of Chemistry soon. As per usual my slides are attached below.

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A posteriori error estimation for the non-self-consistent Kohn-Sham equations (Slides)

Black-box inhomogeneous preconditioning for self-consistent field iterations in density-functional theory

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 …
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Posted on Fr 04 September 2020 in Publications.
Tags: electronic structure theory theoretical chemistry DFTK Julia dft numerical analysis and Kohn-Sham
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