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

Released #dftk version 0.7.14: https://dftk.org/releases with another round of #performance improvements for #nvidia GPUs as well as a faster algorithm for response calculations based on our recent #preprint http://arxiv.org/abs/2505.02319.

#densityfunctionaltheory #condensedmatter #dfpt #response #physics #simulation #planewave

New publication https://doi.org/10.1103/PhysRevB.111.205143

New algorithm for the #inverseproblem of Kohn-Sham #densityfunctionaltheory (#dft), i.e. to find the #potential from the #density.

Outcome of a fun collaboration of @herbst with the group of Andre Laestadius at #oslomet to derive first mathematical error bounds for this problem

#condensedmatter #planewave #numericalanalysis #convexanalysis #dftk

New preprint from our team: https://arxiv.org/abs/2409.04372

A new algorithm for computing #material properties in #densityfunctionaltheory (#dft) based on inexact #krylov methods: we safe 40% computational cost by an adaptive selection of convergence tolerances inspired from #mathematical analysis.

#condensedmatter #planewave #dfpt #response #physics #simulation #computation

🎉 Congratulations to Martin Trappe & Ryan Chisholm for their paper in Nature Communications!

They used density functional theory from physics to make spatial ecosystem models. This general computational framework makes predictions that are as good as specialised models on systems from predatory microbes to territorial flies to trees

https://rdcu.be/c6vQP

#physics #ecology #ecosystem #modelling #modeling #functionals #DFTe #densityfunctionaltheory #computationalphysics #quantummechanics