Terumasa Tadano (NIMS)
|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)
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.