Software
OpenQP
Open-source quantum chemistry with MRSF-TDDFT, analytic derivatives, nonadiabatic workflows, and performance-minded infrastructure.
Open Quantum Platform
Quantum chemistry software built in the open.
OpenQP connects active method development, company-backed engineering, and the KNU research lab into one practical ecosystem for excited-state chemistry.
Company
Open Quantum, Inc.
A company home for sustained OpenQP engineering, collaborations, consulting, training, and deployment support.
Research
KNU Lab
Theoretical chemistry research at Kyungpook National University, focused on excited states, dynamics, and practical quantum chemistry.
Development
A visible path from theory to working code.
OpenQP is presented as a living engineering project, not only a paper or a repository.
Now
Make OpenQP easier to adopt
Polish examples, documentation, installation paths, citation guidance, and visible release notes.
Next
Expose the development pipeline
Publish feature tracks for SOC, EKT, analytic derivatives, QMMM, GPU work, and performance validation.
Later
Connect research and product support
Give collaborators, company partners, and lab members clear paths for contribution, support, and co-development.
Capabilities
Current OpenQP development tracks
Excited-State Theory
- MRSF-TDDFT for ground and excited states
- Analytic gradients and nonadiabatic couplings
- Spin-orbit coupling roadmap
- EKT-MRSF ionization and electron affinity work
Production Engine
- HF and DFT ground-state workflows
- Geometry optimization, transition states, and conical intersections
- LibXC, DFT-D4, Molden, OpenMP, MPI, and BLAS/LAPACK integration
- Python-driven testing, examples, and reproducible references
Performance Track
- Integral routing and spherical-basis modernization
- Davidson and response-kernel performance
- GPU-oriented exchange-correlation and J/K exploration
- Benchmark-backed release validation
Selected Work
Research that anchors the platform
MRSF-TDDFT
DOI Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State
M. Oh, N. Kim, Y. Jung, C. H. Choi, and S. Lee
J. Chem. Theory Comput., 2026
Dynamics
DOI Nonadiabatic Dynamics of Uracil in Aqueous Solution from QM/MM in Periodic Boundary Conditions Combined with Mixed-Reference Spin-Flip TDDFT
S. Bonfrate, W. Park, M. Mazaherifar, N. Ferre, C. H. Choi, and M. Huix-Rotllant
ChemRxiv, 2026
Dynamics
DOI Oxidation-State-Controlled Janus Behavior in Eumelanin: Nonadiabatic Branching between Photoprotection and Photoreactivity
M. Farmani and C. H. Choi
J. Phys. Chem. Lett. 2026, 17, 6284-6290
XAS
DOI Benchmarking Core-Level X-ray Absorption with MRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set
M. Alias-Rodriguez, F. Montorsi, W. Park, O. Weser, L. Bonfirraro, A. Nenov, M. Garavelli, and C. H. Choi
ChemRxiv, 2026