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SUMMARY:Electronic structure reading group - Exact constraint of exchange-
 correlation
DTSTART:20260615T160000
DTEND:20260615T173000
DTSTAMP:20261010T005230Z
UID:7e7131d219dd0672314d65ae27ae0b9690d6f9bd0bd1af47412578ab
CATEGORIES:Conferences - Seminars
DESCRIPTION:Niklas Schmitz\n\n\nThe accuracy of density-functional theory 
 calculations hinges on the exchange-correlation (XC) functional approximat
 ion. While many XC functionals are obtained from parameter fitting to data
  from experiment or more costly many-body quantum chemistry calculations\,
  several of the most widely used XC approximations were constructed primar
 ily on satisfaction of known mathematical constraints (additivity\, scalin
 g limits\, properties of the uniform electron gas\, etc...). About 20 such
  known constraints are reviewed in [1]\, and in this session we will discu
 ss them selectively.\n\n\n[1] Aaron D. Kaplan\, Mel Levy\, John P. Perdew.
  2023. The Predictive Power of Exact Constraints and Appropriate Norms in 
 Density Functional Theory. Annual Review Physical Chemistry. 74:193-218. h
 ttps://doi.org/10.1146/annurev-physchem-062422-013259\n\n\n \n\n\n\n \n
LOCATION:MA B1 524 https://plan.epfl.ch/?room==MA%20B1%20524
STATUS:CONFIRMED
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