PEECM Embedding
Polarizable Embedding with Electrostatic Cluster Model for accurate local environments in periodic systems.
- Efficient lattice-aware integral loops
- Consistent energy & Fock construction
- Open-source implementation
Research
Scalable quantum chemistry methods and open-source software for realistic materials.
Excited States
Equation-of-motion and TDDFT methods tailored for extended and defect-containing systems.
- Spin–orbit and non-adiabatic couplings
- Photophysics in 2D semiconductors
- Spectroscopy simulations
Methods & Software
From integral engines to scalable solvers and reproducible workflows.
- Sparse representations
- GPU acceleration
- Benchmark & validation