Lennard-Jones triple-point bulk and shear viscosities. Green-Kubo theory, Hamiltonian mechanics, and nonequilibrium molecular dynamics

Abstract

A new Hamiltonian method for deformation simulations is related to the Green-Kubo fluctuation theory through perturbation theory and linear-response theory. Numerical results for the bulk and shear viscosity coefficients are compared to corresponding Green-Kubo calculations. Both viscosity coefficients depend similarly on frequency, in a way consistent with enhanced "long-time tails."