PhononSED.f90 Fortran-90 code calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors.
fitter.py Python code calculates phonon lifetimes by fitting Lorentzians to the SED data
Compile with
make
Run as:
./PhononSED.x < PhononSED.inp
python fitter.py
references:
- J. M. Larkin, Ph.D. thesis, Carnegie Mellon University, 2013
- Larkin, et al., Phys. Rev. B 81, 081411(R) (2010)
- A. J. H. McGaughey and M. Kaviany, Phys. Rev. B 69, 094303 (2004).
- J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B 79, 064301 (2009).