BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:Electronic Structure Reading Group: Computing thermal conductivity
  with the Green-Kubo method and neural networks
DTSTART:20250521T160000
DTEND:20250521T173000
DTSTAMP:20260410T230351Z
UID:a70b390a0aeb9443b7e4db91ad9f8791cd4d9a344a3e632826453609
CATEGORIES:Conferences - Seminars
DESCRIPTION:Marcel Langer\nIn the last reading group\, we learned how to d
 erive the Green-Kubo (GK) relations\, which relate transport coefficients 
 like diffusivity or thermal conductivity to equilibrium fluctuations. This
  session will continue on that path and discuss how to get from the abstra
 ct relations to practical computations using molecular dynamics (MD) and n
 eural network interatomic potentials\, focusing on the case of thermal con
 ductivity. On the way\, we will discuss the challenges in relating MD\, a 
 method that works with point particles and classical mechanics\, with the 
 GK method\, which is usually derived in a density-based\, “hydrodynamic
 ”\, framework. We will find that the main task is defining the “heat f
 lux”\, a quantity loosely related to the flow of energy within a simulat
 ion box\, and discuss how this can be done efficiently with automatic diff
 erentiation.\n\nReading:\n\nThe talk will be based on sections 2.5 and 4.2
  of my PhD thesis\, http://data.marcel.science/da-2.1-pdfa.pdf. \n\nRela
 ted references:\n\nJ. H. Irving and J. G. Kirkwood\, ‘The Statistical Me
 chanical Theory of Transport Processes. IV. The Equations of Hydrodynamics
 ’\, The Journal of Chemical Physics 18\, 817 (1950)\nW. Noll\, ‘Die He
 rleitung der Grundgleichungen der Thermomechanik der Kontinua aus der stat
 istischen Mechanik’\, Journal of Rational Mechanics and Analysis 4\, 627
  (1955)\nR. J. Hardy\, ‘Energy-flux operator for a lattice’\, Physical
  Review 132\, 168 (1963)\nR. J. Hardy\, ‘Formulas for determining local 
 properties in molecular-dynamics simulations: Shock waves’\, The Journal
  of Chemical Physics 76\, 622 (1982)\n\nThis event is jointly organized wi
 th the COSMO seminar.\n---\nThe electronic structure reading group brings 
 together researchers and students interested in mathematical aspects of el
 ectronic structure problems and adjacent topics\, including:\n\n	Density F
 unctional Theory\n	Many-body Schrödinger equation for electrons\n	Born-Op
 penheimer Molecular Dynamics\n	Numerical analysis and error control\n\nFor
  updates\, join the matrix chat room at #electronic-structure:epfl.ch (r
 equires a GASPAR account).\n\nWebsite: https://matmat.org/readinggroup/
LOCATION:MA B2 485 https://plan.epfl.ch/?room==MA%20B2%20485
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR