MaxwellLink is a free and open-source framework for self-consistent light–matter simulations. It connects electromagnetic solvers, such as MEEP FDTD or the built-in single-mode cavity, to a wide range of molecular drivers, from multilevel open quantum systems to (nonadiabatic) first-principles molecular dynamics.
This code supports both exploratory demonstrations and production-scale calculations. In particular, its socket-based architecture allows large-scale self-consistent light–matter simulations to run efficiently across multiple HPC nodes.
The latest version of MaxwellLink (v0.3) ships with AI Agent Skills. With simple natural language inputs, users can easily create input files and run jobs on both local machines and HPC systems.
- Embracing state-of-the-art ecosystems in both computational electrodynamics and quantum chemistry, extending the boundary of light-matter simulations.
- Unified Python interfaces for socket-connected and embedded molecular drivers in light-matter simulations.
- Heterogeneous molecular theories including TLS, QuTiP model Hamiltonians, in-house RT-TDDFT/Ehrenfest dynamics using Psi4 integrals, ASE classical dynamics, and modified LAMMPS via
fix mxl, all in one simulation. - Extensible code structure to add custom EM solvers or molecular drivers with minimal effort.
- Embedded AI Agent Skills to allow users to chat within, e.g., Visual Code IDE + Codex, to directly generate desired input files and even run jobs on both local machines and HPC systems.
Create a fresh conda environment and install using pip:
pip install maxwelllinkOptional drivers (MEEP FDTD, QuTiP, Psi4, ASE, LAMMPS) can be added by following the instructions in the documentation.
Visit the documentation for installation details, tutorials, API reference, and guidelines on extending MaxwellLink.
The jupyter notebook tutorials are located at tutorials/. Users may also view the tutorials rendered at the documentation website.
If you find MaxwellLink helpful for your research, please cite the following reference:
- X Ji †, AF Bocanegra Vargas †, G Meng, and TE Li. MaxwellLink: A Unified Framework for Self-Consistent Light-Matter Simulations. J. Chem. Theory Comput. ASAP (2026). [data] [arXiv:2512.06173]
