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项目作者： mfkasim1

项目描述 ：
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory at the moment)
高级语言： C
项目地址: git://github.com/mfkasim1/dqc.git
创建时间： 2020-01-08T10:49:16Z
项目社区：https://github.com/mfkasim1/dqc
开源协议：Apache License 2.0
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DQC: Differentiable Quantum Chemistry

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Differentiable quantum chemistry package.
Currently only support differentiable density functional theory (DFT)
and Hartree-Fock (HF) calculation.

Installation, tutorials, and documentations can be found at: https://dqc.readthedocs.io/

Applications

Here is a list of applications made easy by DQC.
If you want your applications listed here, please contact us by opening an issue
or make a pull request.

Applications Repo Paper
Learning xc functional from experimental data github Paper
Basis optimization github
Alchemical perturbation github

Citations

If you are using DQC for your publication, please kindly cite the following

  1. @article{PhysRevLett.127.126403,
  2.   title = {Learning the Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory},
  3.   author = {Kasim, M. F. and Vinko, S. M.},
  4.   journal = {Phys. Rev. Lett.},
  5.   volume = {127},
  6.   issue = {12},
  7.   pages = {126403},
  8.   numpages = {7},
  9.   year = {2021},
  10.   month = {Sep},
  11.   publisher = {American Physical Society},
  12.   doi = {10.1103/PhysRevLett.127.126403},
  13.   url = {https://link.aps.org/doi/10.1103/PhysRevLett.127.126403}
  14. }

If you want to read the paper in arxiv, you can find it here.