Papers for ALAMODE

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.

T. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys: Condens. Matter 26, 225402 (2014).
T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015). [arXiv]
Y. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials, in press (2019). [arXiv]