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SUMMARY:Electronic Structure Reading Group: Uncertainty-aware functional d
 istributions
DTSTART:20250611T160000
DTEND:20250611T173000
DTSTAMP:20260410T221139Z
UID:a7df9ac9ebf2a219a25726a29876f13ead2132022653cad199ab2b07
CATEGORIES:Conferences - Seminars
DESCRIPTION:Teitur Hansen\nDensity functional theory (DFT) is widely used 
 for understanding material properties and chemical reactions. DFT simulati
 ons use approximations which result in errors when comparing to experiment
 s. There are errors in different types of energies\, lattice constants and
  other properties. Quantitative uncertainty estimates would be helpful for
  DFT simulations to highlight which results are trustworthy. Quantifying u
 ncertainties not only improves trust in calculations but also identifies h
 igh-uncertainty predictions that can subsequently be revisited and reanaly
 zed.\n\nWe propose a method to model uncertainties using a probability dis
 tribution over exchange-correlation functionals. The probability distribut
 ion is trained on experimental values of molecular atomization energies\, 
 cohesive energies of solids\, lattice constants\, and bulk moduli. The opt
 imized probability distribution is then used to estimate the bias and vari
 ance on simulated materials properties.\n\nThe proposed method is general 
 enough to be applied to any simulation methodology where accurate referenc
 e benchmarks exist.\n\nCitations: \nPre-print: https://arxiv.org/abs/2504
 .11070\nBEEF: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.23
 5149\nBEEF chapter for reading: https://www.sciencedirect.com/science/arti
 cle/pii/B9780081029411000031\n\nThis event is jointly organized with the C
 OSMO 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 Functiona
 l Theory\n	Many-body Schrödinger equation for electrons\n	Born-Oppenheime
 r 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:MXG 312 https://plan.epfl.ch/?room==MXG%20312
STATUS:CONFIRMED
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