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UID:pretalx-juliacon-2026-GXPBHY@pretalx.com
DTSTART;TZID=CET:20260813T153000
DTEND;TZID=CET:20260813T160000
DESCRIPTION:Transport coefficients are quantities measuring sensitivities i
 n various fluxes for equilibrium molecular systems subject to thermodynami
 c forcings driving them out of equilibrium. Typical examples are diffusivi
 ty\, shear viscosity or thermal conductivity\, which enter as parameters i
 n macroscopic models of fluids and materials. Unfortunately\, these are no
 toriously difficult to compute\, and there is still a need to develop more
  efficient algorithms.\n\nWe will present three algorithms to compute tran
 sport coefficients in stochastic MD: the Green-Kubo method\, the nonequili
 brium molecular dynamics (NEMD) method\, and the constant-flux approach re
 cently proposed in [this work](https://doi.org/10.1007/s10955-024-03230-x)
 .\n\nWe discuss how [Molly.jl](https://juliamolsim.github.io/Molly.jl/stab
 le/)\, with its highly extensible design\, allows to rapidly implement the
 se methods and assess their relative performance. This leads in particular
  to discover promising properties of the constant-flux approach\, narrowin
 g the gap between mathematical ideas in statistical physics and applicatio
 ns in computational science.\n\nThis is joint work with Gabriel Stoltz.
DTSTAMP:20260529T230840Z
LOCATION:Room 2
SUMMARY:Computing transport coefficients using Molly.jl - Noé Blassel
URL:https://pretalx.com/juliacon-2026/talk/GXPBHY/
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