#densityfunctionaltheory — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #densityfunctionaltheory, aggregated by home.social.
-
Our work is also described in a scientific highlight from the NCCR Marvel collaboration: https://nccr-marvel.ch/highlights/AD-DFPT-Herbst
#dftk #algorithmicdifferentiation #densityfunctionaltheory #dft
-
Our work is also described in a scientific highlight from the NCCR Marvel collaboration: https://nccr-marvel.ch/highlights/AD-DFPT-Herbst
#dftk #algorithmicdifferentiation #densityfunctionaltheory #dft
-
Our work is also described in a scientific highlight from the NCCR Marvel collaboration: https://nccr-marvel.ch/highlights/AD-DFPT-Herbst
#dftk #algorithmicdifferentiation #densityfunctionaltheory #dft
-
New publication https://doi.org/10.1038/s41524-025-01880-3
Our work on AD-DFPT, a unification of #automaticdifferentiation with linear response for #densityfunctionaltheory is published in npj Computational Materials. We show examples for #property predition, #uncertainty propagation, the design of #materials and #machinelearning of new #dft models. #condensedmatter #dftk -
New publication https://doi.org/10.1038/s41524-025-01880-3
Our work on AD-DFPT, a unification of #automaticdifferentiation with linear response for #densityfunctionaltheory is published in npj Computational Materials. We show examples for #property predition, #uncertainty propagation, the design of #materials and #machinelearning of new #dft models. #condensedmatter #dftk -
New publication https://doi.org/10.1038/s41524-025-01880-3
Our work on AD-DFPT, a unification of #automaticdifferentiation with linear response for #densityfunctionaltheory is published in npj Computational Materials. We show examples for #property predition, #uncertainty propagation, the design of #materials and #machinelearning of new #dft models. #condensedmatter #dftk -
New preprint https://arxiv.org/abs/2511.06957
A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.
-
New preprint https://arxiv.org/abs/2511.06957
A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.
-
New preprint: https://arxiv.org/abs/2509.07785
We present an implementation of AD-DFPT, a unification of #automaticdifferentiation with classical #dfpt response techniques for #densityfunctionaltheory (#dft). We demonstrate its use for #property predition, #uncertainty propagation, design of new #materials as well as the #machinelearning of new #dft models.
#condensedmatter #planewave #response #physics #simulation #computation
-
Postdoc in Theoretical chemistry at TU Dresden for proton difusion
Technische Universität DresdenSee the full job description on jobRxiv: https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/
#2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry...
https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/?fsp_sid=1173 -
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 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.
-
🎉 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
#physics #ecology #ecosystem #modelling #modeling #functionals #DFTe #densityfunctionaltheory #computationalphysics #quantummechanics