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Updated: Jun 9, 2025
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
Vladimir Mironov1, Konstantin Komarov2, Jingbai Li3
1Terra Quantum AG, Kornhausstrasse 25, St. Gallen, 9000, Switzerland.
Journal of Chemical Theory and Computation
|October 30, 2024
Summary
OpenQP is a new open-source quantum chemistry library enhancing sustainability and interoperability. It introduces advanced modules like mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) for broader applications.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Sustainable Software Development
Background:
- Computational chemistry faces challenges in sustainability and interoperability.
- Existing quantum chemical software often lacks flexibility and modularity.
Purpose of the Study:
- To introduce OpenQP, an open-source quantum chemistry library designed to address sustainability and interoperability.
- To provide a modular platform for various quantum chemical theories and facilitate third-party integration.
Main Methods:
- Development of autonomous modules for quantum chemical calculations (HF, DFT, TDDFT, SF-TDDFT, MRSF-TDDFT).
- Implementation of innovative mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) with custom functionals.
- Optimization for parallel execution using BLAS and LAPACK for high performance.
- Development of a Python wrapper (PyOQP) for geometry optimization and other advanced calculations.
Main Results:
- OpenQP offers a flexible and interoperable platform for quantum chemistry.
- The inclusion of MRSF-TDDFT significantly expands the applicability of DFT and TDDFT.
- PyOQP enables prototyping and complex calculations by integrating OpenQP modules with third-party libraries.
Conclusions:
- OpenQP enhances the sustainability and interoperability of quantum chemical software.
- It aligns with modern high-performance scientific software development trends.
- OpenQP is a crucial platform for advancing quantum theories like MRSF-TDDFT.
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