PyZFS
PyZFS: A Python package for first-principles calculations of zero-field splitting tensors - Published in JOSS (2020)
Science Score: 95.0%
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Found 1 DOI reference(s) in JOSS metadata -
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3 of 5 committers (60.0%) from academic institutions -
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Published in Journal of Open Source Software
Keywords
Scientific Fields
Repository
A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.
Basic Info
Statistics
- Stars: 13
- Watchers: 2
- Forks: 12
- Open Issues: 5
- Releases: 6
Topics
Metadata Files
README.md
PyZFS code repository
PyZFS is a Python package for first-principles calculations of the zero-field-splitting (ZFS) tensor of molecules and materials based on wavefunctions obtained from density functional theory (DFT) calculations.
The ZFS tensor describes the lifting of degeneracy of spin sublevels in the absence of external magnetic fields, and is an important property of open-shell molecules and spin defects in semiconductors with spin quantum number S > 1. Some prototypical spin defects with nonzero ZFS tensors include the nitrogen-vacancy center in diamond and divacancies in silicon carbide. PyZFS can compute the spin-spin component of the ZFS tensor for molecules and materials, using wavefunctions from plane-wave DFT codes such as Quantum Espresso and Qbox.
Documentation
The tutorial and documentation are hosted on Read the Docs.
Authors
He Ma (mahe@uchicago.edu)
Marco Govoni (mgovoni@anl.gov)
Giulia Galli (gagalli@uchicago.edu)
Contact, support, and contribution information
To contact the authors about PyZFS, please use the issue tracker of the GitHub project. Bug reports and contributions to new features are welcome.
Owner
- Name: He Ma
- Login: hema-ted
- Kind: user
- Repositories: 2
- Profile: https://github.com/hema-ted
JOSS Publication
PyZFS: A Python package for first-principles calculations of zero-field splitting tensors
Authors
Department of Chemistry, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA
Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
Department of Chemistry, University of Chicago, Chicago, IL 60637, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA
Editor
Dan Foreman-Mackey
Tags
materials science electron spin zero field splitting density functional theory point defectsGitHub Events
Total
- Watch event: 1
- Fork event: 2
Last Year
- Watch event: 1
- Fork event: 2
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| mahe | t****e@g****m | 89 |
| Malcolm Ramsay | m****4@g****m | 3 |
| Daniel S. Katz | d****z@i****g | 3 |
| Marco Govoni | m****i@u****u | 2 |
| He Ma | m****e@u****u | 2 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 14
- Total pull requests: 5
- Average time to close issues: 3 days
- Average time to close pull requests: about 4 hours
- Total issue authors: 7
- Total pull request authors: 2
- Average comments per issue: 1.29
- Average comments per pull request: 0.4
- Merged pull requests: 5
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- malramsay64 (8)
- wei97zheng (1)
- xwang862 (1)
- Diversitylin (1)
- chentingxi36 (1)
- jackbaker1001 (1)
- hongyi-zhao (1)
Pull Request Authors
- danielskatz (3)
- malramsay64 (2)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- ase *
- h5py *
- lxml *
- numpy *
- scipy *
- ase *
- h5py *
- lxml *
- mpi4py *
- numpy *
- scipy *