maxwelllink 0.3.0

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 FDTD or the built-in single-mode cavity, with heterogeneous molecular drivers spanning from multilevel open quantum systems, force-field molecular mechanics, and (nonadiabatic) first-principles molecular dynamics.

This code can be used for both demonstrative 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.

The latest version of MaxwellLink (v0.3) ships with AI Agent Skills. With simple natural language inputs, users can easily create the input files and run jobs in both local machines and HPC systems.

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, in-house RT-TDDFT/Ehrenfest dynamics using Psi4 integrals, ASE classical dynamics, and modified LAMMPS via fix mxl, all in one EM simulation.
• Extensible code structure to add custom EM solvers or molecular drivers with minimal efforts.
• Embedded AI Agent Skills to allow users chat within, e.g., Visual Code IDE + Codex, to directly generate desired input files and even run jobs in both local machines and HPC systems.

Quick Start

Create a fresh conda environment and install using pip:

pip install maxwelllink

Optional drivers (MEEP FDTD, 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.

Tutorials

The jupyter notebook tutorials are located at tutorials/. Users may also view the tutorials rendered at the documentation website.

Citation

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. arXiv:2512.06173 (2025). [data]