Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials

@article{Fan2019HomogeneousNM,
  title={Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials},
  author={Zheyong Fan and Haikuan Dong and Ari Harju and Tapio Ala‐Nissila},
  journal={Physical Review B},
  year={2019}
}
The standard equilibrium Green--Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit here the homogeneous nonequilibrium MD method by Evans [Phys. Lett. A 91, 457 (1982)] and generalize it to many-body potentials that are required for more realistic materials modeling. We also propose a method for obtaining spectral conductivity and phonon… Expand

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