https://github.com/ACEsuit/ACEhamiltonians.jl

https://github.com/ACEsuit/ACEhamiltonians.jl

Last synced: 9 days ago
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• Host: GitHub
• URL: https://github.com/ACEsuit/ACEhamiltonians.jl
• Owner: ACEsuit
• License: other
• Created: 2022-01-17T20:54:22.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2025-09-17T20:51:36.000Z (17 days ago)
• Last Synced: 2025-09-17T22:33:11.833Z (16 days ago)
• Language: Julia
• Size: 1010 KB
• Stars: 17
• Watchers: 5
• Forks: 7
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          


![alt text](logo/acesuit_H_sm.png)

# ACEhamiltonians

The `ACEhamiltonians` package is a `Julia` package that provides tools for constructing, fitting, and predicting self-consistent Hamiltonian and overlap matrices in solid-state systems. It is based on the atomic cluster expansion (ACE) approach and the associated [ACEsuit package](https://github.com/ACEsuit/ACE.jl). The `ACEhamiltonians` package contains functions for generating on-site and off-site basis functions, fitting these bases to theoretical (DFT) data, and predicting the Hamiltonian and overlap matrices for any atomic configuration in real or reciprocal space. `ACEhamiltonians` provides a flexible and efficient way to model the electronic structure of materials and is a valuable tool for researchers in computational materials science. Please refer to the associated [article](https://www.nature.com/articles/s41524-022-00843-2) for a more in-depth description of the methodological underpinnings of this package.

Please consult the [quick start guide](https://ACEsuit.github.io/ACEhamiltonians.jl/dev/) for installation and usage instructions.

## Contributing

Contributions are very welcome. Until clear guidelines and practices are established, we recommend to open an issue where the bugfix or enhancement can be discussed, before starting a pull request. We will do our best to respond in a timely manner.