ALAMODE

公開度：3 ★★★
ドキュメント充実度：2 ★★☆

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.

基本情報
Last Update:2024/06/14

公式サイト

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

ライセンス

MIT Licence

利用環境	Unix/Linux LAPACK library, MPI library, Boost C++ library FFTW library, Eigen3 library
開発者	Terumasa Tadano (NIMS)
対象となる物質・モデル	Solids
求められる物理量	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)
関連アプリ	LAMMPS OpenMX QUANTUM ESPRESSO VASP xTAPP
関連キーワード	Density functional method
文献	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]
その他	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)

基本情報 Last Update:2024/06/14

公式サイト

ライセンス

基本情報
Last Update:2024/06/14