Phonon SED

The PhononSED Fortran-90 code calculates phonon projected Spectral Energy Densities (SEDs) from molecular dynamics atomic velocity data and phonon eigenvectors calculated with GULP.

Compile with make

Run as: ./PhononSED.x < input/PhononSED.inp python fitter.py

To compile a parallel version with MPI use make parallel

To run the parallel version, use mpirun -stdin all -np *number_of_processors* ./PhononSED.x < input/PhononSED.inp

fitter.py is an example python code calculates phonon lifetimes by fitting Lorentzians to the SED data. A newer version has been developed in Matlab.

References

• G. Kumar, F. G. VanGessel, D. C. Elton, P. W. Chung, MRS Adv., 4(40), 2191-2199 (2019)
• G. Kumar, F. G. VanGessel, P. W. Chung, Propellants, Explos. Pyrotech., 45(2), 169-176 (2020)
• 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).