Yesterday our #cecam workshop on #uncertainty quantification (#uq)
for atomistic modelling and #machinelearning for #materials #modelling
and #chemistry started.
The opening contribution was by Niklas Schmitz from @MatMat
on #uq for #densityfuncitionaltheory:
https://github.com/niklasschmitz/tutorial-cecam-workshop-dftk-2025
building upon our recent preprint https://arxiv.org/abs/2509.07785.
As part of the #cecam workshop on perspectives of the atomistic simulation environment (#ase) I delivered a talk on our #materials #modeling ecosystem juliamolsim.org written in the #julialang
programming language and showed some examples: #automaticdifferentiation through the simulation pipeline, seamless #gpu usage, #error propagation and many more
Slides: https://michael-herbst.com/talks/2025.06.23_ASE_perspectives.pdf
#julialang demo: https://michael-herbst.com/talks/2025.06.23_ASE_perspectives_demo.tar.gz
#dftk #densityfunctionaltheory #condensedmatter #planewave #simulation
Just delivered a talk on algorithmic differentiation in our #dftk density-functional theory code at the #cecam workshop on #dft and #ai
Slides: https://michael-herbst.com/talks/2025.03.04_DFT_AI_Learning_each_other.pdf
#julialang demo: https://michael-herbst.com/talks/2025.03.04_DFT_AI_Learning_each_other_design.html
@schmitz (left) explaining his recent work on making #dftk algorithmically #differentiable at the #cecam workshop on #dft and #ai (https://www.cecam.org/workshop-details/1281). With his work derivatives of key density-functional theory quantities like forces or band structures wrt. model parameters can now be easily computed.
RT @cecamEvents: ⌛️ only 10 days left to submit a #CECAM Flagship proposal!
The call closes on July 10th, don't miss the opportunity to hel…
#ForschungsdatenMontag-Veranstaltungstipp:
Workshop: Awareness in Data Management and Analysis for Industry and Research - 5./6. März
https://www.cecam.org/workshop-details/1349 #cecam @cecamEvents #ZBMED #RDM
RT @cecamEvents: The new #CECAM program is now live!
76 exciting workshops, schools and conferences will be held across the network between…
Check out the 2023 #CECAM program: https://www.cecam.org/program
54 exciting workshops, schools and conferences will be held across the network between April 2023 and March 2024.
I am also organizing a workshop in Lausanne in September, here for further details: https://www.cecam.org/workshop-details/1204
