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SUMMARY:Smoothing the Landscape: Moreau-Yosida Regularization in Modern De
 nsity-Functional Theory
DTSTART:20250916T161500
DTEND:20250916T171500
DTSTAMP:20260920T164829Z
UID:0ebf593b7a268643fe0d487f20e238dce3d0526f75456ab9e07187fe
CATEGORIES:Conferences - Seminars
DESCRIPTION:Andre Laestadius\nIn the standard convex‑analytic formulatio
 n of density‑functional theory the universal functional is non‑smooth\
 , complicating the connection to a practical scheme. We apply Moreau–Yos
 ida regularisation that adds a quadratic penalty term to obtain smooth app
 roximants of the functional whose derivatives are Lipschitz‑continuous a
 nd converge to the exact functional as the regularisation parameter goes t
 o zero. This regularity enables a framework for inversion to obtain the Ko
 hn‑Sham "effective" potential utilizing the proximal map that is a cruci
 al ingredient of Moreau–Yosida regularisation. This can also be done in 
 practice using a plane‑wave basis.\n\nReferences:\nHerbst\, M.F.\, Bakke
 stuen\, V.H. and Laestadius\, A.\, 2025. Kohn-Sham inversion with mathemat
 ical guarantees. Physical Review B\, 111(20)\, p.205143.   \nPenz\, M. a
 nd Laestadius\, A.\, 2026. Adaptation of Moreau–Yosida regularization to
  the modulus of convexity. Journal of Mathematical Analysis and Applicati
 ons\, 554(2)\, p.129956.\n\nThis event is jointly organized with the MATHI
 CSE seminar.\n---\nThe electronic structure reading group brings together 
 researchers and students interested in mathematical aspects of electronic 
 structure problems and adjacent topics\, including:\n\n	Density Functional
  Theory\n	Many-body Schrödinger equation for electrons\n	Born-Oppenheimer
  Molecular Dynamics\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:CM 1 517 https://plan.epfl.ch/?room==CM%201%20517
STATUS:CONFIRMED
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