References - Open-Quantum-Platform/openqp GitHub Wiki
Perspective of MRSF-TDDFT
- Park, Woojin, Konstantin Komarov, Seunghoon Lee, and Cheol Ho Choi. "Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory." The Journal of Physical Chemistry Letters, vol. 14, no. 39, 2023, pp. 8896-8908.
- Lee, Seunghoon, Woojin Park, Hiroya Nakata, Michael Filatov, and Cheol Ho Choi. "Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a method of choice for nonadiabatic molecular dynamics." Time-Dependent Density Functional Theory, Jenny Stanford Publishing, 2022, pp. 101-139.
Basic Formulation of MRSF-TDDFT
- Lee, Seunghoon, Michael Filatov, Sangyoub Lee, and Cheol Ho Choi. "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, Seunghoon, Emma Eunji Kim, Hiroya Nakata, Sangyoub Lee, and Cheol Ho Choi. "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.
MRSF-TDDFT for X-Ray Absorption
- Park, Woojin, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, and Cheol Ho Choi. "Mixed-reference spin-flip time-dependent density functional theory for accurate x-ray absorption spectroscopy." Journal of Chemical Theory and Computation, vol. 18, no. 10, 2022, pp. 6240-6250.
- Alías-Rodríguez, Marc, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, and Miquel Huix-Rotllant. "Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory." The Journal of Physical Chemistry A, vol. 127, no. 49, 2023, pp. 10382-10392.
New Exchange-Correlation Functional for MRSF-TDDFT
- Park, Woojin, Alireza Lashkaripour, Konstantin Komarov, Seunghoon Lee, Miquel Huix-Rotllant, and Cheol Ho Choi. "Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT." 2024
- Komarov, Konstantin, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, and Cheol Ho Choi. "Doubly Tuned Exchange--Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation, vol. 19, no. 21, 2023, pp. 7671-7684.
Relativistic MRSF-TDDFT
- Komarov, Konstantin, Woojin Park, Seunghoon Lee, Tao Zeng, and Cheol Ho Choi. "Accurate Spin--Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT." Journal of Chemical Theory and Computation, vol. 19, no. 3, 2023, pp. 953-964.
QM/MM for MRSF-TDDFT
- Huix-Rotllant, Miquel, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee, and Cheol Ho Choi. "Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT." Journal of Chemical Theory and Computation, vol. 19, no. 1, 2022, pp. 147-156.
Ionization Potential/Electron Affinity by EKT-MRSF
- Pomogaev, Vladimir, Seunghoon Lee, Sason Shaik, Michael Filatov, and Cheol Ho Choi. "Exploring Dyson’s orbitals and their electron binding energies for conceptualizing excited states from response methodology." The Journal of Physical Chemistry Letters, vol. 12, no. 40, 2021, pp. 9963-9972.
What is OQP?
Open Quantum Platform (OQP) is a fully modularized software designed for conducting quantum mechanical calculations, offering innovative capabilities such as Mixed-Reference Spin-Flip (MRSF)-TDDFT. OQP currently provides support for calculating both the energy and gradient of the following quantum theories:
- Hartree-Fock Theory
- Density Functional Theory (DFT)
- Time-Dependent Density Functional Theory (TDDFT)
- Spin-Flip (SF)-TDDFT
- Mixed-Reference Spin-Flip (MRSF)-TDDFT [^1] [^2]
- Highly Versatile pyOQP Python Wrapper
Additional Features
- ERI for supporting upto i angular momentum
- Default ERI(Electron Repulsion Integral) by Rys Quadrature and optional libint support
- libXC for supporting nearly most of exchange-correlation functionals
- Arbitrary basis set support system with simple files
- High performance multi-threading parallelism by OpenMP
- Optimal utilization of BLAS and LAPACK
These modules allow researchers and scientists to perform a wide range of quantum mechanical calculations using OQP's versatile capabilities.
Why OQP?
The Open Quantum Platform (OQP) has been initiated with the aim of promoting the modularization of scientific software. This modularity serves several crucial purposes, including:
- Enhancing interoperability between different software components.
- Facilitating collaborative efforts among researchers and developers.
- Lowering the steep learning curve for new users and contributors.
- Reducing the overhead associated with software maintenance.
- Enabling adaptation to future heterogeneous hardware architectures.
- Above all, eliminating the need for redundant code development.
This forward-looking approach represents a significant step toward streamlining and advancing computational methods in various scientific domains.