ThermAl performs analysis of trajectories from classical molecular dynamics (e.g. LAMMPS) or ab initio molecular dynamics (e.g. VASP) for solids and extracts thermal and related information in convenient forms. The development of ThermAl is supported by the Department of Energy, Basic Energy Sciences, Computational Materials Science Program through the MAGICS center. Properties calculated include:
  • Mean square displacements.
  • Pair distribution functions.
  • x-ray and neutron Bragg peak widths and diffuse scattering.
  • Momentum resolved spectral function.
  • Vibrational density of states.
  • Phonon frequencies.
  • Phonon linewidths.
  • Thermal conductivity with or without quantum correction.
Future plans include Green-Kubo based thermal transport. ThermAl is written in standard Fortran and is supplied as source code. It requires a Fortran compliler and FFT routines, e.g. Intel IFORT + MKL or FFTW. More information can be found here.