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alamode

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Ab initio simulator for thermal transport and lattice anharmonicity

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::alamode

Usage Tracking

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Downloads (Last 6 months): 0

Description

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.

About

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

linux-64
macOS-64