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UID:submissions.pasc-conference.org_PASC24_sess109_msa122@linklings.com
SUMMARY:A Dual Approach to Computing Transport Coefficients with Molly.jl
DESCRIPTION:Minisymposium\n\nNoé Blassel and Gabriel Stoltz (Ecole des Pon
 ts ParisTech, INRIA)\n\nTransport coefficients are computationally challen
 ging quantities, measuring sensitivities in various fluxes for equilibrium
  systems subject to nonequilibrium perturbations, and govern first-order d
 ynamical properties such as diffusivity, shear viscosity or thermal conduc
 tivity. \n\nWe propose a dual approach to compute these coefficients, base
 d on fixing the magnitude of the flux exactly, and estimating the reciproc
 al sensitivity by measuring the average magnitude of the perturbation or f
 orcing needed to induce it, reversing the role of the forcing and the flux
  compared to standard nonequilibrium methods.\n\nWe implement this approac
 h using the Julia package for MD simulations Molly.jl, allowing for first 
 examples of realistic computations giving promising results.\n\nDomain: Ch
 emistry and Materials, Computational Methods and Applied Mathematics\n\nSe
 ssion Chair: Michael Herbst (EPFL)
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