Title: DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations,
Abstract: We have developed a computational code, DynaPhoPy, that allow us to extract
the microscopic anharmonic phonon properties from molecular dynamics (MD)
simulations using the normal-mode-decomposition technique as presented by Sun
et al. [T. Sun, D. Zhang, R. Wentzcovitch, 2014]. Using this code we calculated
the quasiparticle phonon frequencies and linewidths of crystalline silicon at
different temperatures using both of first-principles and the Tersoff empirical
potential approaches. In this work we show the dependence of these properties
on the temperature using both approaches and compare them with reported
experimental data obtained by Raman spectroscopy [M. Balkanski, R. Wallis, E.
Haro, 1983 and R. Tsu, J. G. Hernandez, 1982].