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Welcome to Open Quantum Platform Documentation! This is the Wiki page for Open Quantum Platform.
OpenQP (Open Quantum Platform) is a new open-source quantum chemistry platform developed to address sustainability and interoperability challenges in the field of computational chemistry. OpenQP offers various popular quantum chemical theories as autonomous modules, including energy and gradient calculations for HF, DFT, TDDFT, SF-TDDFT, and MRSF-TDDFT. These modules facilitate easy integration with third-party software.
A scientifically notable feature of OpenQP is the innovative Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) and its customized exchange-correlation functionals, such as the DTCAM series of VAEE, XI, XIV, AEE, and VEE. This significantly broadens the applicability of DFT and TDDFT. OpenQP also supports parallel execution and is optimized with BLAS and LAPACK for high performance. Future enhancements, including EKT-MRSF-TDDFT and Relativistic MRSF-TDDFT, will further expand OpenQP's capabilities.
Additionally, a Python wrapper, PyOQP, is provided to perform tasks such as geometry optimization, conical intersection searches, and nonadiabatic coupling calculations. PyOQP prototypes the modules of the OpenQP library in combination with third-party libraries, enhancing functionality and usability.
Overall, OpenQP and PyOQP align with modern trends in high-performance scientific software development by offering flexible prototyping and operation while retaining the performance benefits of compiled languages like Fortran and C. They enhance the sustainability and interoperability of quantum chemical software, making OpenQP a crucial platform for accelerating the development of advanced quantum theories like MRSF-TDDFT.