Phonon Spectral Energy Density Calculator

I developed a program to predict lattice thermal conductivity via phonon Boltzmann transport equation with detailed phonon properties from phonon spectral energy density. The main inputs for this program are atomic velocity fields which can be obtained either from classical or ab initio molecular dynamics and mode-specific eignvector calculated from standard lattice dynamics.

Parallel computation is now realized  to fully utilize the capability of supercomputers.

LAMMPS Interfaces to Phonopy and ShengBTE

I developed the LAMMPS interfaces to Phonopy and ShengBTE as well as related scripts of step-by-step automatic executation for thermal conductivity calculations based on phonon Boltzmann transport equation.

Phonon Wave-Packet Simulator

I wrote a python code which generates the initial displacement and velocity field for following phonon wave-packet simulation in LAMMPS and post-processing scripts. Phonon wave-packet simulation is a powerful tool to study the phonon-interface interaction.

Email me via changpeng.lin@epfl.ch or cp.lin@outlook.com if you are interested in having a copy of them.