PIMD + TDEP + kALDo for bulk silicon

SI of paper "Elastic moduli and thermal conductivity of quantum materials at finite temperature" .

This repository is structured as follow:

• PIMD: Input files to perform Path-Integral Molecular Dynamics (PIMD) simulations, using GPUMD.

• TDEP: Input files to extract force constants from temperature depedent effective potentials, using TDEP.

• kALDo: Example to peform lattice dynamics and Boltzmann Transport Equation (BTE) using kALDo.

• PIMD-traj:xyz files of the PIMD trajectory from GPUMD runs.

How to cite

@article{folkner2024elastic,
  title={Elastic moduli and thermal conductivity of quantum materials at finite temperature},
  author={Folkner, Dylan A and Chen, Zekun and Barbalinardo, Giuseppe and Knoop, Florian and Donadio, Davide},
  journal={Journal of Applied Physics},
  volume={136},
  number={22},
  year={2024},
  publisher={AIP Publishing}
}