OPENQP
Open Quantum Platform (OpenQP) is a quantum chemical platform featuring cutting-edge capabilities like Mixed-Reference Spin-Flip (MRSF)-TDDFT, with an emphasis on an open-source ecosystem.
For more information, check out the user guide.
This is the documentation for the main branch of OpenQP.
Citing OpenQP
If you use OpenQP in your research, please cite the following papers:
@article{mironov2024openqp,
title={OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem},
author={Mironov, Vladimir and Komarov, Konstantin and Li, Jingbai and Gerasimov, Igor and Nakata, Hiroya and Mazaherifar, Mohsen and Ishimura, Kazuya and Park, Woojin and Lashkaripour, Alireza and Oh, Minseok and others}, journal={Journal of Chemical Theory and Computation},
volume={20},
number={21},
pages={9464--9477},
year={2024},
publisher={ACS Publications}
}
@article{park2023mixed,
title={Mixed-reference spin-flip time-dependent density functional theory: Multireference advantages with the practicality of linear response theory},
author={Park, Woojin and Komarov, Konstantin and Lee, Seunghoon and Choi, Cheol Ho},
journal={The Journal of Physical Chemistry Letters},
volume={14},
number={39},
pages={8896--8908},
year={2023},
publisher={ACS Publications}
}
@article{lee2018eliminating,
title={Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix},
author={Lee, Seunghoon and Filatov, Michael and Lee, Sangyoub and Choi, Cheol Ho},
journal={The Journal of chemical physics},
volume={149},
number={10},
year={2018},
publisher={AIP Publishing}
}
@article{lee2019efficient,
title={Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)},
author={Lee, Seunghoon and Kim, Emma Eunji and Nakata, Hiroya and Lee, Sangyoub and Choi, Cheol Ho},
journal={The Journal of Chemical Physics},
volume={150},
number={18},
year={2019},
publisher={AIP Publishing}
}