张祯 等 (2020):Computer Physics Communications

  • 邓钰宏
  • 创建于 2020-02-08

文章题目:Phq:A Fortran code to compute phonon quasiparticle properties and dispersions

文章摘要: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→∞). A detailed description of all the input parameters and the subroutines is provided as well. We illustrate the use of this code to compute ab initio temperature-dependent anharmonic phonons of Si in the diamond structure.

引用信息:Zhang Z., Zhang D.B., Sun T., Wentzconitch R.M., (2019). Phq:A Fortran code to compute phonon quasiparticle properties and dispersions. Computer Physics Communications, 243, 110-120.