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DFT-embedding-potential

This repository contains the codebase for the paper Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond. If you use this code in your work, please cite our paper:

@article{PhysRevB.108.045111,
  title = {Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond},
  author = {Chen, Yilin and Jiang, Tonghuan and Chen, Haoxiang and Han, Erxun and Alavi, Ali and Yu, Kuang and Wang, Enge and Chen, Ji},
  journal = {Phys. Rev. B},
  volume = {108},
  issue = {4},
  pages = {045111},
  numpages = {12},
  year = {2023},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.108.045111},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.108.045111}
}

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embedded calculation with FCIQMC-in-DFT

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