Currently I am attending the Molecular Electronic Structure 2018 conference in Metz, an electronic-structure theory conference intended for researchers working on novel methodologies, such as explicit correlation, density matrix theory, stochastic approaches or on discretisation techniques going beyond Gaussian-type orbitals.
Especially the latter aspect fits well to the kind of research direction
we want to support with our
molsturm program package.
Thanks to the organisers of the conference,
namely Ugo Ancarani and his committee,
I was able to present the design and ideas of
molsturm in a
short contributed talk.
The talk essentially became a summary of our
molsturm design paper,
which just got published.
Unfortunately 15 minutes are not enough to explain everything
in detail, so I had to glance over many aspects in my talk.
The focus ended up being mainly our basis-function independent,
contraction-based self-consistent field scheme,
which sits at
molsturm's heart, bringing together integral
libraries for various basis function types and Post-HF routines.
I furthermore briefly hinted at
structure with easy-to-use interfaces that allow to combine
existing integral and Post-HF codes with
The driving force here is to avoid implementing
all quantum-chemical methods from scratch
for each new basis function type and much rather use
what codes already exists.
As I outlined in my talk, a basis-function independent SCF
code is a key step to achieve this.
I am thankful for all the questions and comments I received during the talk and the conference so far. As per usual the slides are attached below.