maxwelllink 0.2.0

MaxwellLink: A unified framework for self-consistent light-matter simulations

MaxwellLink is a free and open-source framework for self-consistent light–matter simulations. It bridges electromagnetic solvers, such as Meep or the built-in single-mode cavity, with heterogeneous molecular drivers spanning QuTiP, Psi4, ASE, and LAMMPS. This code can be used for both demonstration and production calculation purposes. Particularly, with a socket-based architecture, large-scale self-consistent light-matter simulations can be performed efficiently accross multiple HPC nodes.

Key Features

• 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, Psi4 RT-TDDFT/Ehrenfest, ASE classical dynamics, and LAMMPS via fix mxl, all in one EM simulation.
• Extensible code structure to add custom EM solvers or molecular drivers with minimal efforts.

Quick Start

Create a fresh conda environment and install from source:

CONDA_ENV="mxl"
conda create -n "$CONDA_ENV" python=3.13
conda activate "$CONDA_ENV"

git clone https://github.com/TaoELi/MaxwellLink.git
cd MaxwellLink
pip install .

Optional drivers (Meep, QuTiP, Psi4, ASE, LAMMPS) can be added by following the instructions in the documentation.

Documentation

Visit the documentation for installation details, tutorials, API reference, and guidelines on extending MaxwellLink.

Citation

If MaxwellLink helps your research, please cite this project together with the coupled solvers you employ (e.g., Meep, Psi4, QuTiP, ASE, LAMMPS).

• X Ji †, AF Bocanegra Vargas †, G Meng, and TE Li. MaxwellLink: A Unified Framework for Self-Consistent Light-Matter Simulations. arXiv:2512.06173 (2025). [data]