https://github.com/diffqc/dqc

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
https://github.com/diffqc/dqc

automatic-differentiation computational-chemistry computational-physics density-functional-theory hartree-fock quantum-chemistry

Last synced: 5 months ago
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Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

• Host: GitHub
• URL: https://github.com/diffqc/dqc
• Owner: diffqc
• License: apache-2.0
• Created: 2020-01-08T10:49:16.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2022-03-13T06:01:35.000Z (about 3 years ago)
• Last Synced: 2024-10-04T16:17:56.165Z (7 months ago)
• Topics: automatic-differentiation, computational-chemistry, computational-physics, density-functional-theory, hartree-fock, quantum-chemistry
• Language: Python
• Homepage: https://dqc.readthedocs.io/
• Size: 70.9 MB
• Stars: 106
• Watchers: 3
• Forks: 14
• Open Issues: 4
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
# DQC: Differentiable Quantum Chemistry

![Build](https://img.shields.io/github/workflow/status/diffqc/dqc/ci?style=flat-square)

[![Code coverage](https://img.shields.io/codecov/c/github/diffqc/dqc?style=flat-square)](https://app.codecov.io/gh/diffqc/dqc)

[![Docs](https://img.shields.io/readthedocs/dqc?style=flat-square)](https://dqc.readthedocs.io/)

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](docs/data/readme_icons/github.svg)](https://github.com/mfkasim1/xcnn) | [![Paper](docs/data/readme_icons/paper.svg)](https://arxiv.org/abs/2102.04229) |

| Basis optimization | [![github](docs/data/readme_icons/github.svg)](https://github.com/diffqc/dqc-apps/tree/main/01-basis-opt) |  |

| Alchemical perturbation | [![github](docs/data/readme_icons/github.svg)](https://github.com/diffqc/dqc-apps/tree/main/04-alchemical-perturbation) |  |

## Citations

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

    @article{PhysRevLett.127.126403,

      title = {Learning the Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory},

      author = {Kasim, M. F. and Vinko, S. M.},

      journal = {Phys. Rev. Lett.},

      volume = {127},

      issue = {12},

      pages = {126403},

      numpages = {7},

      year = {2021},

      month = {Sep},

      publisher = {American Physical Society},

      doi = {10.1103/PhysRevLett.127.126403},

      url = {https://link.aps.org/doi/10.1103/PhysRevLett.127.126403}

    }

If you want to read the paper in arxiv, you can find it [here](https://arxiv.org/abs/2102.04229).