Fritz Haber Institute Vibrational Simulations
Project description
FHI-vibes
Welcome to FHI-vibes
, a 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.
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v1.0.0a10
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