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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)
Project Samples
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User Reviews
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Very nice Job. Easy to use, well documented and intuitive just like quantum espresso always been.