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Updated: Jun 18, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Generalization of the homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity to
Kranthi K Mandadapu1, Reese E Jones, Panayiotis Papadopoulos
1Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740, USA.
Abstract:
This work provides a generalization of Evans' homogeneous nonequilibrium method for estimating thermal conductivity to molecular systems that are described by general multibody 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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