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SUMMARY:Electronic structure reading group - A Moreau–Yosida-Based Kohn
 –Sham Inversion Scheme
DTSTART:20260519T160000
DTEND:20260519T173000
DTSTAMP:20261008T013109Z
UID:660385b9fbd072bda27dee2c8cb1962f4da12ecd116842d3606b608a
CATEGORIES:Conferences - Seminars
DESCRIPTION:Vebjørn H. Bakkestuen Mathematical Modelling Group\, Departme
 nt of Computer Science\,\nOslo Metropolitan University\nAbstract:\n \nDen
 sity-functional theory (DFT) is central to efficient calculations in chemi
 stry\, materials science\, and solid-state physics. While formally exact\,
  the universal density functional is\, in general\, unknown and must there
 fore be approximated.\n\nMost applications use the Kohn–Sham formulation
  of DFT to compute ground-state densities\, but the inverse Kohn–Sham pr
 oblem – recovering the non-interacting potential from a given density 
 – is equally fundamental.\n\nKohn–Sham inversion has been proposed as 
 a route to obtaining accurate exchange-correlation potentials and improvin
 g functional approximations.\n\nIn this talk\, I will present a rigorous i
 nversion scheme based on a Moreau–Yosida-regularised formulation of DFT\
 , which enables the extraction of the exchange-correlation potential as a 
 strict mathematical limit. This regularisation not only stabilises the inv
 ersion but also provides a framework for deriving error bounds\, thereby b
 ridging theory and computation.\n\nUsing periodic homogeneous Sobolev spac
 es\, the theoretical framework harmonises with the physics of periodic sys
 tems\, and the structure of the inversion scheme allows it to be implement
 ed in existing electronic structure codes\, such as DFTK. This enables the
  inversion to be performed on realistic systems\, such as bulk silicon\, g
 allium arsenide\, potassium chloride\, and sodium chloride. I will in part
 icular highlight the study of error propagation from the input density to 
 the resulting potential and the consequences of various choices for the gu
 iding functional.
LOCATION:MA B1 504 https://plan.epfl.ch/?room==MA%20B1%20504
STATUS:CONFIRMED
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