PyQED documentation
PyQED is open-source research software for light–matter interactions, quantum dynamics, spectroscopy, open quantum systems, and electronic-structure workflows. These pages are organized around tasks: install the package, run a small calculation, choose a method, inspect its evidence, and reproduce a result.
Important
PyQED is active research software. APIs and numerical paths have different maturity levels. Check Capability maturity and the limitations on each method page before using a workflow in production research.
Start here
Installation – create an isolated environment and verify it.
Five-minute quickstart – run a native H2 restricted Hartree–Fock calculation.
Tutorials and learning paths – follow a task-oriented learning path.
Examples Gallery – find an executable repository example.
Capability maturity – understand Beta and Experimental status.
Benchmarks and validation – reproduce validation and performance evidence.
Citing PyQED – cite the exact code and method used.
Method areas
The development tree contains workflows for quantum chemistry, discrete and finite-element variable representations, nonadiabatic and geometric dynamics, open-system dynamics, spectroscopy, Floquet models, light–matter coupling, and tensor-network methods. The presence of a module does not by itself mean that every configuration is supported; the capability table links each area to its current documentation, examples, and tests.
Concepts and user guides
- Theory Overview
- User guides
- Backends and Integral Representations
- Quantum Chemistry
- Hartree-Fock Analysis
- MP2 and COMP2
- GW and BSE
- TDDFT and Ehrenfest Dynamics
- Matrix Product States
- Discrete Variable Representation
- Geometric Quantum Dynamics
- Floquet
- Models
- Nonadiabatic Molecular Dynamics
- Polariton
- HEOM and structured baths
API and implementation
Evidence and citation