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DTSTAMP:20260421T090513Z
LOCATION:Bldg. 6 - Room 102
DTSTART;TZID=Europe/Stockholm:20260701T143000
DTEND;TZID=Europe/Stockholm:20260701T150000
UID:submissions.pasc-conference.org_PASC26_sess161_msa135@linklings.com
SUMMARY:Preconditioning the self-consistent field for magnetic systems in 
 Kohn-Sham density functional theory
DESCRIPTION:Clémentine Barat (CEA, LMO)\n\nKohn-Sham density functional th
 eory (KSDFT) is a widely used method in solid-state physics and chemistry 
 for simulating the electronic properties of materials. Solving the Kohn-Sh
 am equations via self-consistent field (SCF) iterations is computationally
  demanding. Reducing the numerical cost of KSDFT simulations involves both
  HPC techniques and algorithmic improvements, particularly through the use
  of mixing schemes and preconditioners to reduce the number of SCF iterati
 ons. \n\nThe self-consistent field solves a fixed-point equation, and its 
 convergence depends on the conditioning of the associated Jacobian. Magnet
 ic systems present a notable challenge due to the potential presence of ne
 ar-zero eigenvalues in the Jacobian. To address this, we introduce a param
 eter-free preconditioner for the SCF, based on the Stoner model, which pro
 vides a simple and effective model of ferromagnetism in solids.\n\nDomain:
  Chemistry and Materials, Computational Methods and Applied Mathematics\n\
 nSession Chairs: Iurii Timrov (Paul Scherrer Institut); Laura Grigori (PSI
 , EPFL); and Michael Herbst (EPFL)\n\n
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