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VERSION:2.0
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SUMMARY:Electronic Structure Reading Group: Green-Kubo Method for Computin
 g Transport Coefficients: Heat Transport from Classical to Ab Initio Molec
 ular Dynamics
DTSTART:20250513T160000
DTEND:20250513T173000
DTSTAMP:20260410T221110Z
UID:ecab42b5e10053d503ee2f03886029965019c8bfbd70c3e77cb416e0
CATEGORIES:Conferences - Seminars
DESCRIPTION:Davide Tisi\nThe Green-Kubo theory of linear response offers a
  general\, rigorous\, and elegant framework for computing non-equilibrium 
 transport coefficients from equilibrium molecular dynamics simulations. In
  this talk\, I will present the fundamental concepts behind this technique
  and illustrate its application to thermal transport\, using both classica
 l molecular dynamics and ab initio molecular dynamics (AIMD). I will discu
 ss how to compute the heat current\, which relies on partitioning the tota
 l energy into local contributions. I will explain why these local contribu
 tions are inherently ambiguous and describe strategies to address this iss
 ue within both classical and ab initio frameworks.\n\nBibliography:\n- A. 
 Marcolongo\, P. Umari\, and S. Baroni\, Microscopic theory and quantum sim
 ulation of atomic heat transport\, Nature Physics 12\, 80 (2016).\n- A. Ma
 rcolongo\, R. Bertossa\, D. Tisi\, and S. Baroni\, QEHeat: An open-source 
 energy flux calculator for the computation of heat-transport coefficients 
 from first principles\, Computer Physics Communications 269\, 108090 (2021
 ).\n- Baroni\, S.\, Bertossa\, R.\, Ercole\, L.\, Grasselli\, F. & Marcolo
 ngo\, A. Heat Transport in Insulators from Ab Initio Green-Kubo Theory\, 1
 –36 (Springer International Publishing\, Cham\, 2018).\n- Grasselli\, F.
  & Baroni\, S. Invariance principles in the theory and computation of tran
 sport coefficients. Eur. Phys. J. B 94\, 160 (2021).\n-  Green\, M. S. Ma
 rkoff random processes and the statistical mechanics of time-\ndependent p
 henomena\, ii. Irreversible processes in fluids. J. Chem. Phys. 22\, 398
 –413 (1954).\n- Kubo\, R. Statistical-mechanical theory of irreversible 
 processes. i. general theory and simple applications to magnetic and cond
 uction problems. J. Phys. Soc. Jpn. 12\, 570–586 (1957).\n\nThis event i
 s jointly organized with the COSMO seminar.\n---\nThe electronic structure
  reading group brings together researchers and students interested in math
 ematical aspects of electronic structure problems and adjacent topics\, in
 cluding:\n\n	Density Functional Theory\n	Many-body Schrödinger equation f
 or electrons\n	Born-Oppenheimer Molecular Dynamics\n	Numerical analysis an
 d error control\n\nFor updates\, join the matrix chat room at #electronic
 -structure:epfl.ch (requires a GASPAR account).\n\nWebsite: https://matm
 at.org/readinggroup/
LOCATION:MA B1 524 https://plan.epfl.ch/?room==MA%20B1%20524
STATUS:CONFIRMED
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