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].

14 pages, 12 figures

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• The NumPy array: a structure for efficient numerical computation
• Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
• Anharmonic Phonon Quasiparticle Theory of Zero-point and Thermal Shifts in Insulators: Heat Capacity, Bulk Modulus, and Thermal Expansion

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