Released #dftk version 0.7.19: https://dftk.org/releases with support for #hubbard corrections (#DFT+U) and various #gpu-related #performance improvements.

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

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

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 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