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SUMMARY:Electronic Structure Reading Group: Pseudopotentials
DTSTART:20250428T160000
DTEND:20250428T173000
DTSTAMP:20260412T173812Z
UID:f32f36841c2d0062eccd47d4bd572bc03a1241ff2dc691cccd349382
CATEGORIES:Conferences - Seminars
DESCRIPTION:Matteo Quinzi\nFollowing the fundamental idea of replacing the
  strong Coulomb potential of the atomic nuclei\, altogether with the tight
 ly bound core electrons\, by an effective ionic potential binding only the
  valence electrons\, pseudopotentials have been an invaluable tool in leve
 raging the computational cost of density functional theory calculations wi
 thin plane-wave implementations.\n\nIn this talk\, I will give an overview
  of pseudopotential generation schemes\, focusing on norm-conserving and u
 ltrasoft pseudopotentials. On one side\, the norm-conserving construction 
 introduced by Hamann\, Schlüter and Chiang [1] constraints the pseudowave
 functions to give the same charge density of their all-electron counterpar
 ts\,  allowing to build semilocal ab-initio pseudopotentials with good tr
 ansferability properties.\nOn the other side\, the ultrasoft scheme introd
 uced by Vanderbilt [2] removes this constraint\, allowing for a further re
 duction of the plane wave basis set\, while simultaneously improving its t
 ransferability in a systematic way at the price of turning the eigenvalue 
 problem into a generalized one.\nFinally\, I will also briefly discuss som
 e relations between ultrasoft pseudopotentials and the projector augmented
 -wave method [3-4].\n\n[1] D. R. Hamann\, M. Schlüter and C. Chiang\, Phy
 s. Rev. Lett. 43\, 1494 (1979)\n[2] D. Vanderbilt\, Phys. Rev. B 41\, 7892
 (R) (1990)\n[3] P. E. Blöchl\, Phys. Rev. B 50\, 17953 (1994)\n[4] G. Kre
 sse and D. Joubert\, Phys. Rev. B\, 1758 (1999)\n\nThis event is jointly o
 rganized with the COSMO seminar.\n---\nThe electronic structure reading gr
 oup brings together researchers and students interested in mathematical as
 pects of electronic structure problems and adjacent topics\, including:\n\
 n	Density Functional Theory\n	Many-body Schrödinger equation for electron
 s\n	Born-Oppenheimer Molecular Dynamics\n	Numerical analysis and error con
 trol\n\nFor updates\, join the matrix chat room at #electronic-structure:
 epfl.ch (requires a GASPAR account).\n\nWebsite: https://matmat.org/read
 inggroup/
LOCATION:MA B2 485 https://plan.epfl.ch/?room==MA%20B2%20485
STATUS:CONFIRMED
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