Presentation
A Dual Approach to Computing Transport Coefficients with Molly.jl
Presenter
DescriptionTransport coefficients are computationally challenging quantities, measuring sensitivities in various fluxes for equilibrium systems subject to nonequilibrium perturbations, and govern first-order dynamical properties such as diffusivity, shear viscosity or thermal conductivity.
We propose a dual approach to compute these coefficients, based on fixing the magnitude of the flux exactly, and estimating the reciprocal sensitivity by measuring the average magnitude of the perturbation or forcing needed to induce it, reversing the role of the forcing and the flux compared to standard nonequilibrium methods.
We implement this approach using the Julia package for MD simulations Molly.jl, allowing for first examples of realistic computations giving promising results.
We propose a dual approach to compute these coefficients, based on fixing the magnitude of the flux exactly, and estimating the reciprocal sensitivity by measuring the average magnitude of the perturbation or forcing needed to induce it, reversing the role of the forcing and the flux compared to standard nonequilibrium methods.
We implement this approach using the Julia package for MD simulations Molly.jl, allowing for first examples of realistic computations giving promising results.
TimeTuesday, June 417:00 - 17:30 CEST
LocationHG E 1.1
Session Chair
Event Type
Minisymposium
Chemistry and Materials
Computational Methods and Applied Mathematics