Scripts to implement the SKZCAM protocol for systematically generating quantum clusters of increasing size in the electrostatic embedded cluster approach. More details can be found in the original paper: General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides by Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi and Angelos Michaelides (arXiv 2202.04633).
The notebook generate_clusters.ipynb documents the Python function (just a single function!!) that needs to be used to generate the clusters from just one input file. These clusters can be generated and visualized interactively with Binder. If there are any problems with the scripts, please feel free to email me at: bxs21@cam.ac.uk.
The core dependencies required for this notebook to work are:
- Python 3
- Atomic Simulation Environment
- Matplotlib
- Numpy