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math.NA2026
Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics
Noe Blassel, Louis Carillo, Shiva Darshan +7
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium met…
math.NA2025
Transient subtraction: A control variate method for computing transport coefficients
Pierre Monmarché, Renato Spacek, Gabriel Stoltz
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. The…
math.NA2024
Neural network approaches for variance reduction in fluctuation formulas
Grigorios Pavliotis, Renato Spacek, Gabriel Stoltz +1
We propose a method utilizing physics-informed neural networks (PINNs) to solve Poisson equations that serve as control variates in the computation of transport coefficients via fl…