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SUMMARY:Electronic Structure Reading Group: Practical Error Bounds for Pro
 perties in Plane-wave Electronic Structure Calculations
DTSTART:20241014T160000
DTEND:20241014T173000
DTSTAMP:20260410T212111Z
UID:edb7ab40a277c863ac65b6cf5c9fd46ef30c3f90b6d2ce2b047671a1
CATEGORIES:Conferences - Seminars
DESCRIPTION:Bruno Ploumhans\nI will present the "Practical error bounds fo
 r properties in plane-wave electronic structure calculations" paper by Eri
 c Cancès\, Geneviève Dusson\, Gaspard Kemlin\, Antoine Levitt.\n\nOne of
  the approximations in plane wave DFT is the choice of a finite cutoff ene
 rgy "Ecut" in the Fourier series expansion\, leading to a so-called discre
 tization error. This paper presents a practical estimate of this discretiz
 ation error\, and of the error on derived quantities of interest such as t
 he interatomic forces.\n\nCancès\, E.\, Dusson\, G.\, Kemlin\, G.\, & Lev
 itt\, A. (2022). Practical Error Bounds for Properties in Plane-Wave Elect
 ronic Structure Calculations. SIAM Journal on Scientific Computing\, 44(5
 )\, B1312-B1340.\nhttps://epubs.siam.org/doi/10.1137/21M1456224\n---\nThe 
 electronic structure reading group brings together researchers and student
 s interested in mathematical aspects of electronic structure problems and 
 adjacent topics\, including:\n\n	Density Functional Theory\n	Many-body Sch
 rödinger equation for electrons\n	Born-Oppenheimer Molecular Dynamics\n	N
 umerical analysis and error control\n\nFor updates\, join the matrix chat 
 room at #electronic-structure:epfl.ch (requires a GASPAR account).\n\nWe
 bsite: https://matmat.org/readinggroup/
LOCATION:MA B2 485 https://plan.epfl.ch/?room==MA%20B2%20485
STATUS:CONFIRMED
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