Thermal Conductivity Plugins for LAMMPS

  • Thermal conductivity with isotopes and quantum correction
  • Velocity autocorrelation and Phonon Density of States using multiple initial conditions
  • Specific heat from Phonon DOS as a function of temperature

Thermal conductivity tools is a series of plugins for thermal properties — velocity autocorrelation functions, phonon density of states, specific heat and thermal conductivity from MD using LAMMPS.