phq
swMATH ID:  31964 
Software Authors:  Zhen Zhang, DongBo 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 firstprinciples based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from modeprojected velocity autocorrelation 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 temperaturedependent anharmonic phonons of Si in the diamond structure. 
Homepage:  https://arxiv.org/abs/1902.06395 
Dependencies:  Fortran 
Keywords:  Materials Science; arXiv_condmat.mtrlsci; Fortran; Velocity autocorrelation function; Anharmonic phonon dispersion; Phonon quasiparticle; Firstprinciples 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, DongBo Zhang, Tao Sun, Renata Wentzcovitch 
2019
