Methods for calculating catalyst band overlap with adsorbate molecular orbitals
This is documentation for https://jlans.github.io/pDOS_overlap/. vasp_dos enables projected density states analysis from VASP DOSCAR file and pdos overlap enables bonding analysis.
See our documentation page for examples, equations used, and docstrings.
- Joshua Lansford (lansford@udel.edu)
- Python3
- Numpy: Used for vector and matrix operations. Also used for integrations
- Atomic Simulation Environment: Used for I/O operations and for visualiztion
- SciPy: Used for optimization
- Matplotlib: Used for plotting data
This project is licensed under the MIT License - see the LICENSE.md file for details.