GENERALIZATION OF THE HOMOGENEOUS NON-EQUILIBRIUM MOLECULAR DYNAMICS
METHOD FOR CALCULATING THERMAL CONDUCTIVITY TO MULTI-BODY POTENTIALS
K.K. Mandadapu, R.E. Jones and P. Papadopoulos
Phys. Rev. E, 80, 047702-1-4, (2009)
This work provides a generalization of Evans' homogeneous non-equilibrium
method for estimating thermal conductivity to molecular systems that are
described by general multi-body potentials.
A perturbed form of the usual Nose-Hoover equations
of motion is formally constructed and is shown to satisfy the
requirements of Evans' original method. These include
adiabatic incompressibility of phase space, equivalence of
the dissipative and heat fluxes and momentum preservation.
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