pDOS_overlap

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.

Documentation

See our documentation page for examples, equations used, and docstrings.

Developer

• Joshua Lansford (lansford@udel.edu)

Dependencies

• 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

License

This project is licensed under the MIT License - see the LICENSE.md file for details.