python package for calculating, analyzing, and understanding the vibrational properties of solids from first principles.
FHI-vibes is intended to seamlessly bridge between the harmonic approximation and fully anharmonic molecular dynamics simulations. To this end,
FHI-vibes builds on several existing packages and interfaces them in a consistent and user-friendly fashion.
In the documentation and tutorials, knowledge of first-principles electronic-structure theory as well as proficiency with ab initio codes such as FHI-aims and high-performance computing are assumed. Additional experience with Python, the Atomic Simulation Environment (ASE), or Phonopy is helpful, but not needed.
FHI-vibes provides the following features:
- Geometry optimization via ASE,
- harmonic phonon calculations via Phonopy,
- molecular dynamics simulations in NVE, NVT, and NPT ensembles,
- harmonic sampling, and
- anharmonicity quantification.
Most of the functionality is high-throughput ready via fireworks.
FHI-vibesgot published in JOSS!
- Our anharmonicity measure got published!
- … the best is yet to come.
- update dependencies to allow
phonopyversions up to 2.8
- First official release after passing the JOSS review.
- Several additions to the documentation.