/Tutorial-on-atomic-simulations

Tutorials on atomic simulations related to my research

Primary LanguageJupyter NotebookGNU General Public License v3.0GPL-3.0

Tutorial-on-atomic-simulations

Here, we give some tutorials on atomic simulations based on GPUMD package.

  1. The phonon participation ratios are calculated with the GPUMD-2.9.1.
  2. The elastic constants based on strain fluctuation method are calculated with the GPUMD-3.0.
  3. Phonon Dispersion and Vibration Mode Visualization of Graphene GPUMD-2.9.1.
  4. Quantum-corrected thermal conductivity of amorphous carbon GPUMD-3.3.