JuliaCon DFTK workshop: A mathematical look at electronic structure theory

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 our DFTK code at last year's Juliacon, this year I participated at the conference with two events. One BoF discussion session gathering the people working on materials-science and electronic-structure codes in Julia about which I will write some more in a follow-up blog article.

My second event was a three-hour workshop titled A mathematical look at electronic structure theory in which I prepared a broadly accessible introduction into density-functional theory (DFT), the numerical procedures to solve DFT as well as some tools from numerical analysis to understand the convergence properties of these methods. As the tool to conduct the relevant calculations, code up and study the respective self-consistent field (SCF) algorithms we used our density-functional toolkit (DFTK). The workshop therefore also provides a great showcase for the merits of this code and how it leverages the broader Julia ecosystem to gain its unique features (arbitrary floating-point types, flexible and composable algorithms, automatic differentiation, numerical analysis techniques to investigate convergence failures, etc. ). For more details on the workshop see the dedicated teaching page.

What surprised me very positively during conducting the workshop was the large number of viewers that followed the workshop live and actively engaged by asking questions or posting comments on Youtube. Since the workshop was hosted at Juliacon I wouldn't have thought this topic would capture this many people, so in retrospect I am very happy I did it. In that sense also a big thanks to everyone who participated and provided me with feedback afterwards. (BTW: I'm still happy to take any in case you have some comments or suggesitons).

In case you missed the workshop the complete materials are available on github and the full recording of the workshop is available on Youtube.

JuliaCon DFTK workshop: A mathematical look at electronic structure theory. (2021). [slides]