phq swMATH ID: 31964 Software Authors: Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch Description: phq: a Fortran code to compute phonon quasiparticle properties and dispersions. 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→∞). We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure. Homepage: https://arxiv.org/abs/1902.06395 Dependencies: Fortran Keywords: Materials Science; arXiv_cond-mat.mtrl-sci; Fortran; Velocity auto-correlation function; Anharmonic phonon dispersion; Phonon quasiparticle; First-principles molecular dynamics; Lattice dynamics Related Software: PHONON; PHON; LAMMPS; ABINIT; VASP; Quantum Espresso Cited in: 0 Publications Standard Articles 1 Publication describing the Software Year phq: a Fortran code to compute phonon quasiparticle properties and dispersions Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata Wentzcovitch 2019