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SUMMARY:Electronic Structure Reading Group: Moreau-Yosida regularisation m
 eets DFTK: How to do Kohn-Sham forward and inverse
DTSTART:20250224T160000
DTEND:20250224T173000
DTSTAMP:20260921T204405Z
UID:3974e74e0ee466610e3fc135da1dd4ce7b0fc918e2603ae0887dba56
CATEGORIES:Conferences - Seminars
DESCRIPTION:Michael Herbst\nIn this hands-on presentation I will present t
 he density-functional toolkit (DFTK\, https://dftk.org/) an accessible too
 lbox for numerical simulations based on Kohn-Sham density functional theor
 y. I will give an overview of its general capabilities (1D models\, parall
 elisation\, integration with materials modelling environments) and present
  on our recent addition\, an inverse KS scheme based on the Moreau-Yosida-
 regularised formulation of DFT.\n\nHerbst\, M.F.\, Bakkestuen\, V.H. and L
 aestadius\, A.\, 2024. Kohn-Sham inversion with mathematical guarantees. 
 arXiv preprint arXiv:2409.04372. https://arxiv.org/abs/2409.04372\n\n---\
 nThe electronic structure reading group brings together researchers and st
 udents interested in mathematical aspects of electronic structure problems
  and adjacent topics\, including:\n\n	Density Functional Theory\n	Many-bod
 y Schrödinger equation for electrons\n	Born-Oppenheimer Molecular Dynamic
 s\n	Numerical analysis and error control\n\nFor updates\, join the matrix 
 chat room at #electronic-structure:epfl.ch (requires a GASPAR account).\
 n\nWebsite: https://matmat.org/readinggroup/
LOCATION:BCH 3113 https://plan.epfl.ch/?room==BCH%203113
STATUS:CONFIRMED
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