What is it?
Open Quantum Platform (OpenQP) is a quantum chemical platform featuring cutting-edge capabilities like Mixed-Reference Spin-Flip (MRSF)-TDDFT with an emphasis on open-source ecosystem.
Key Features
- Autonomous Modules of Quantum Chemistry Theories for Easy Interoperability
- Ground and Excited State Properties by MRSF-TDDFT
- Nonadiabatic Coupling based on TLF Technology using MRSF-TDDFT
- New Exchange-Correlation Functionals of DTCAM series for MRSF-TDDFT
- Ground State Properties by HF and DFT theories
- Geometry Optimization, Transition State Search, and Conical Intersection Search by SciPy and DL-Find
- LibXC Integration to support a variety of exchange-correlation functionals
- Support for Molden File Format for visualization, compatible with many graphic software tools
- DFT-D4 Dispersion Correction
- OpenMP and MPI Parallelization and BLAS/LAPACK Optimization for high performance
Upcoming Features
- Spin-Orbit Coupling by Relativistic MRSF-TDDFT
- Ionization Potential/Electron Affinity by EKT-MRSF-TDDFT
Citing OpenQP
If you use OpenQP in your research, please cite the following papers:
- Mironov V, Komarov K, Li J, Gerasimov I, Mazaheri M, Park W, Lashkaripour A, Oh M, Nakata H, Ishimura K, Huix-Rotllant M, Lee S, and Choi CH. “A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem” Submitted
- Park W, Komarov K, Lee S, and Choi CH. “Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory.” The Journal of Physical Chemistry Letters. 2023 Sep 28;14(39):8896-908.
- Lee S, Filatov M, Lee S, and Choi CH. “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.” The Journal of Chemical Physics, vol. 149, no. 10, 2018.
- Lee S, Kim EE, Nakata H, Lee S, and Choi CH. “Efficient Implementations of Analytic Energy Gradient for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT).” The Journal of Chemical Physics, vol. 150, no. 18, 2019.