The calculation of thermal conductivities by perturbed molecular dynamics simulation

The authors re-examine the technique of perturbed molecular dynamics as a method for calculating the autocorrelation function of the microscopic heat current and hence the thermal conductivity of a liquid. They show how the problem of taking the zero-wavevector limit, encountered by Ciccotti et al. (1979) may be overcome. They present calculations on the Lennard-Jones liquid which show that the perturbation technique gives an effective practical method of computing thermal conductivities.