SIAM LA: Robust and efficient accelerated methods for density-functional theory

Just one day after my talk at the SIAM Materials Science conference (blog article) I gave another talk at a SIAM meeting, this time at SIAM Linear Algebra. I was very much looking forward to participate in SIAM LA, firstly because it was the first time I attended this conference, but also secondly because it was a good opportunity to talk about our recent algorithmic work on robust DFT methods to an international crowd of mathematicians.

I presented as part of the minisymposium Theory and Practice of Extrapolation and Acceleration Methods, which consisted of three interesting sessions of historic and recent talks about extrapolation and convergence acceleration in the broadest sense of the word. Both topics about iterative methods as well as summation theory and sequence summation were discussed, which turned out to be a very enjoyful mix. In that sense I am really grateful for the mini organisers, Agnieszka Miedlar and Yousef Saad, for the invitation and for allowing me to be part of the great sessions.

Beyond the mini I enjoyed a number of talks about emerging topics in numerical linear algebra such as mixed-precision computation, low-rank tensor approximations or randomised methods. Even though the time zone difference meant that the conference was mostly running during the afternoon and late evening for me and even though the collision with SIAM Materials Science made it quite a busy week, I took a lot from SIAM LA and I'm already looking forward to next time.

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Robust and Efficient Accelerated Methods for Kohn-Sham Density-Functional Theory

SIAM MS: Using the density-functional toolkit to design black-box DFT methods

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 …
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Posted on So 30 Mai 2021 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry numerical analysis Kohn-Sham high-throughput DFT and solid state
A novel black-box preconditioning strategy for high-throughput density-functional theory

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 …
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Posted on Fr 09 April 2021 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry numerical analysis Kohn-Sham high-throughput DFT and solid state
CESMIX TST meeting: DFTK.jl: A multidisciplinary Julia code for density-functional theory development

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 …
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Posted on Do 04 Februar 2021 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry numerical analysis Kohn-Sham high-throughput invited talk DFT and solid state
High-throughput density-functional theory calculations: An interdisciplinary challenge

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 …
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Posted on Mi 23 Dezember 2020 in Research.
Tags: talk electronic structure theory Julia DFTK theoretical chemistry numerical analysis Kohn-Sham high-throughput invited talk DFT and solid state
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
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