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SUMMARY:Electronic Structure Reading Group: Car-Parrinello Molecular Dynam
 ics
DTSTART:20251124T160000
DTEND:20251124T173000
DTSTAMP:20260411T071846Z
UID:20f771384de982d2810c64cfee5e2381cc0904b1c5142d211b7fad1c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Edrick Solís González\nIn this presentation\, we explore the
  fundamentals for understanding Carr–Parrinello molecular dynamics (CPMD
 ) [1\,2]\, a pioneering approach that combines density functional theory w
 ith molecular dynamics. This method has laid the foundation for many of to
 day’s ab initio molecular dynamics techniques. We will also discuss key 
 aspects of its implementation\, with special emphasis on the orthonormaliz
 ation of the Kohn–Sham orbitals [2].\n\nReferences:\n[1] Car\, R.\, & Pa
 rrinello\, M. (1985). Unified approach for molecular dynamics and density-
 functional theory. Physical review letters\, 55(22)\, 2471.\n[2] Marx\, D.
 \, & Hutter\, J. (2009). Ab initio molecular dynamics: basic theory and ad
 vanced methods. Cambridge University Press.\n[3] Tuckerman\, M. E.\, & Par
 rinello\, M. (1994). Integrating the Car–Parrinello equations. I. Basic 
 integration techniques. The Journal of chemical physics\, 101(2)\, 1302-13
 15.\n\nThis event is jointly organized with the COSMO seminar.\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 B1 524 https://plan.epfl.ch/?room==MA%20B1%20524
STATUS:CONFIRMED
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