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ALAMODE

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A program package for constructing interatomic force fields which explicitly consider lattice anharmonicity. In combination with a molecular dynamics simulator LAMMPS and an external first-principles package such as VASP and Quantum ESPRESSO, ALAMODE extracts harmonic/anharmonic force constants of solids and calculates phonon dispersion, phonon DOS, Gruneisen parameter, phonon-phonon scattering probability, lattice thermal-conductivity, anharmonic phonons at finite temperature, phonon free energy and so on.

Information
Last Update:2024/06/14

Official site

http://ttadano.github.io/alamode/

License

MIT Licence

Availability

Unix/Linux
LAPACK library, MPI library, Boost C++ library
FFTW library, Eigen3 library
Core Developers

Terumasa Tadano (NIMS)
Target substance/model

Solids
Physical quantities that can be computed

Harmonic/anharmonic force constants, Phonon dispersion, Phonon DOS, Gruneisen parameter, Phonon linewidth, Lattice thermal conductivity, Harmonic/anharmonic phonons at finite temperature, free energy (harmonic, anharmonic)
Related App
Related keywords
Document
Other
  • This is a program package that constructs interatomic potential taking into open consideration the anharmonicity of lattice vibrations.
    The program can estimate the harmonicity and anharmonicity force constants from the output of first-principles computational programs such as VASP and xTAPP and calculate phonon–phonon scattering intensity as well as lattice thermal conductivity based on this estimation.
  • 2024 HPCI Software Award【Development Category】Best Award  https://www.hpci-c.jp/hrdevelop/award.html (in Japanese)
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