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/
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 |  |
 |
| Basis optimization | |
|
| Alchemical perturbation | |
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.