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DTSTART:20260329T030000
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SUMMARY:Computing transport coefficients using Molly.jl - Noé Blassel
DTSTART;TZID=Europe/Berlin:20260813T153000
DTEND;TZID=Europe/Berlin:20260813T160000
DTSTAMP:20260812T204117Z
UID:pretalx-juliacon-2026-GXPBHY@pretalx.com
DESCRIPTION:Transport coefficients are quantities measuring sensitivities 
 in various fluxes for equilibrium molecular systems subject to thermodynam
 ic forcings driving them out of equilibrium. Typical examples are diffusiv
 ity\, shear viscosity or thermal conductivity\, which enter as parameters 
 in macroscopic models of fluids and materials. Unfortunately\, these are n
 otoriously difficult to compute\, and there is still a need to develop mor
 e efficient algorithms.\n\nWe will present three algorithms to compute tra
 nsport coefficients in stochastic MD: the Green-Kubo method\, the nonequil
 ibrium molecular dynamics (NEMD) method\, and the constant-flux approach r
 ecently 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/sta
 ble/)\, with its highly extensible design\, allows to rapidly implement th
 ese methods and assess their relative performance. This leads in particula
 r to discover promising properties of the constant-flux approach\, narrowi
 ng the gap between mathematical ideas in statistical physics and applicati
 ons in computational science.\n\nThis is joint work with Gabriel Stoltz.
LOCATION:Muschel — N2
URL:https://pretalx.com/juliacon-2026/talk/GXPBHY/
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