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ALAMODE

beta

Ab initio simulator for thermal transport and lattice anharmonicity

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Description

ALAMODE is 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 anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages:

Documentation : http://alamode.readthedocs.io/en/latest/
git repository : https://github.com/ttadano/alamode

ALAMODE Web Site

Features

  • Estimate harmonic and anharmonic (cubic, quartic, ...) force constants
  • Phonon dispersion, phonon DOS
  • Thermodynamic functions (vibrational entropy, free energy, etc.)
  • Mean-square displacement
  • Grüneisen parameter
  • Lattice thermal conductivity
  • 3-phonon scattering phase space
  • Phonon linewidth due to 3-phonon interaction
  • Phonon frequency shift due to 3- and 4-phonon interactions
  • Phonon-isotope scattering rate
  • Participation ratio for analyzing localization of phonons
  • and more...

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Additional Project Details

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

Python, C++

Registered

2014-08-15

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