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SUMMARY:Electronic structure reading group - A Moreau–Yosida-Based Kohn
 –Sham Inversion Scheme
DTSTART:20260519T160000
DTEND:20260519T173000
DTSTAMP:20260513T005747Z
UID:660385b9fbd072bda27dee2c8cb1962f4da12ecd116842d3606b608a
CATEGORIES:Conferences - Seminars
DESCRIPTION:Vebjørn H. Bakkestuen\n\nMathematical Modelling Group\, Depar
 tment of Computer Science\,\nOslo Metropolitan University\nAbstract:\n\nDe
 nsity-functional theory (DFT) is central to efficient calculations in chem
 istry\, materials\nscience\, and solid-state physics. While formally exact
 \, the universal density functional is\, in\ngeneral\, unknown and must th
 erefore be approximated. Most applications use the Kohn–Sham\nformulatio
 n of DFT to compute ground-state densities\, but the inverse Kohn–Sham p
 roblem –\nrecovering the non-interacting potential from a given density 
 – is equally fundamental. Kohn–\nSham inversion has been proposed as a
  route to obtaining accurate exchange-correlation poten-\ntials and improv
 ing functional approximations. In this talk\, I will present a rigorous in
 version\nscheme based on a Moreau–Yosida-regularised formulation of DFT\
 , which enables the extraction\nof the exchange-correlation potential as a
  strict mathematical limit. This regularisation not only\nstabilises the i
 nversion but also provides a framework for deriving error bounds\, thereby
  bridg-\ning theory and computation. Using periodic homogeneous Sobolev sp
 aces\, the theoretical\nframework harmonises with the physics of periodic 
 systems\, and the structure of the inversion\nscheme allows it to be imple
 mented in existing electronic structure codes\, such as DFTK. This\nenable
 s the inversion to be performed on realistic systems\, such as bulk silico
 n\, gallium arsenide\,\npotassium chloride\, and sodium chloride. I will i
 n particular highlight the study of error propa-\ngation from the input de
 nsity to the resulting potential and the consequences of various choices\n
 for the guiding functional.
LOCATION:MA B1 504 https://plan.epfl.ch/?room==MA%20B1%20504
STATUS:CONFIRMED
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