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 good job to maintain the social component into the event.
Talks were pre-recorded and speakers available in a chat room to discuss
during and after the presentation in written form.
Birds of feather brainstorming sessions took place using audio discussions
and at the end of every day there was a Gather Town virtual social,
where one could videochat with fellow attendees by meeting up in a
beautifully animated world, where each attendee was represented by a tiny avatar.
Apart from attending and listing to the great talks about the Julia
language and its plenty of applications,
I also had the chance to actively participate
by giving a lecture about our package DFTK.jl.
While I have presented on DFTK a few times before
in front of expert audiences of the field,
it was really the first time I presented DFTK as a released package
to the broader Julia audience.
That meant that I could, for once, give up on my usual storyline
where I try and convince people into using Julia
and instead focus on providing insight into the fascinating
challenges of electronic-structure theory and
how DFTK and Julia are ideal tools to tackle these.
In my talk I start easy by a general introduction
into electronic-structure theory illustrating why an exact solution
for electronic structures in molecules or solids is just not possible
in realistic timeframes.
Therefore one needs to live with approximate models,
one example being density-functional theory (DFT), which we use in DFTK.
As I detail in the talk an almost immediate consequence
of the complexity of the problem
is that advances in electronic-structure theory
can typically only be realised if multiple disciplines join forces.
An interdisciplinary project, however,
brings some practical problems
just quite frankly due to the fact that different fields have different
approaches when tackling a problem.
Being able to support such multidisciplinary
motions in a common software platform for DFT,
is one of the key aims of DFTK.
Related to this point we wanted DFTK to have
a low entrance barrier for novel researchers.
As time and money in research is tight programs should be easy to use
and code simple and self-explanatory,
such that new PhD students or researchers from foreign fields
do not have a tough time to get started.
In my talk I mention a few recent projects
(an undergrad internship and a master project),
where a noteworthy result could be achieved
albeit students had little prior experience
with neither Julia nor electronic-structure theory.
A similar success story emphasising our ability to rapidly realise
novel ideas in DFTK
includes our recently published
where it only took 10 weeks from starting the project to submitting the paper.
Lastly, I discussed challenges arising
from the so-called high-throughput screening methods,
which are recently gaining popularity
in computational materials design.
In this particular research direction
algorithms need to be particularly robust and tunable to find a sweet spot
between accuracy and computational cost.
This demands extremely stable and reliable algorithms,
which poses interesting mathematical problems
in numerical analysis and e.g. with respect to
designing estimators for discretisation error.
Especially in this area of application-oriented
mathematical research we expect DFTK to be a handy tool in the future.
If you are interested in the full story
a recording of the talk is available