PROJECT DEVELOPEMENT IS MOVING TO GITHUB!

New website: https://anharmonic.github.io/

Please get the latest version of the code from github repository:
https://github.com/paulatz/d3q

Features

  • derivative of total energy from three phonons from density functional perurbation theory
  • three-body force constants
  • phonon-phonon interaction from anharmonicity, isotopes and boundary scattering
  • phonon linewidth/lifetime and 3rd order lineshift
  • phonon spectral function
  • thermal conductivity in the single-mode approximation
  • thermal conductivity from iterative diagonalization of the linearized Boltzmann equation
  • final state decomposition of phonon decay
  • quasi harmonic approximation (since 1.1.5)

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User Reviews

  • Very nice Job. Easy to use, well documented and intuitive just like quantum espresso always been.
    1 user found this review helpful.
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Additional Project Details

Registered

2017-02-15