Information
Last Update:2021/03/05
Official site
License
MIT Licence
Availability | Unix/Linux LAPACK library, MPI library, Boost C++ library FFTW library, Eigen3 library |
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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 |
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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. |