alamode
Ab initio simulator for thermal transport and lattice anharmonicity
Ab initio simulator for thermal transport and lattice anharmonicity
To install this package, run one of the following:
ALAMODE is a scientific software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles.
Summary
Ab initio simulator for thermal transport and lattice anharmonicity
Last Updated
Sep 28, 2022 at 13:34
License
MIT
Total Downloads
120.2K
Supported Platforms
GitHub Repository
https://github.com/ttadano/alamodeDocumentation
https://alamode.readthedocs.io/