Quasi harmonic approximation — Phonopy v. 2. 44. 0 Using phonopy results of thermal properties, thermal expansion and heat capacity at constant pressure can be calculated under the quasi-harmonic approximation phonopy-qha is the script to run fitting and calculation to perform it
PhononFlow phonopy-qha README. md at master - GitHub This workflow is designed to help you get started, or improve your workflow using phonopy-qha, the quasi-harmonic version of phonopy Phonopy-qha takes into account volume expansion effects due to temperature by calculating thermal properties at different volumes from phonopy harmonic calculations
Quasi-harmonic Approximation | phonopy phonopy | DeepWiki This section covers the quasi-harmonic approximation (QHA) implementation in phonopy, which calculates temperature-dependent thermodynamic properties by combining electronic and phonon contributions
Welcome to phonopy — Phonopy v. 2. 44. 0 - GitHub Pages Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations