phq: a Fortran code to compute phonon quasiparticle properties and dispersions

Abstract

We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from mode-projected velocity auto-correlation functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input, the code next constructs an effective harmonic force constant matrix to calculate anharmonic phonon dispersions over the whole Brillouin zone and thus the anharmonic free energy in the thermodynamic limit ($N\to \infty$). We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure.

arXiv comment20 pages, 7 figures

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• $\text{Ab initio}$ anharmonic thermodynamic properties of cubic CaSiO${}_3$ perovskite
• \textit{Ab initio} lattice thermal conductivity of MgSiO${}_3$ across perovskite-postperovskite phase transition
• Deep-learning-based prediction of the tetragonal$\to$cubic transition in davemaoite
• Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO${}_3$
• pgm: A Python package for free energy calculations within the phonon gas model
• The Phonon Quasiparticle Approach for Anharmonic Properties of Solids