#dfpt — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #dfpt, aggregated by home.social.
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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
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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.