Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS

Y Gao and H Wang and MS Daw, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045002 (2015).

DOI: 10.1088/0965-0393/23/4/045002

Jazz is a new python wrapper for LAMMPS 1, implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in that package. The anharmonic character of the normal modes is analyzed via the Monte Carlo-based moments approximation as is described in Gao and Daw 2. It is distributed as open-source software and can be downloaded from the website http://jazz.sourceforge.net/.

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