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MaxwellLink: A Unified Framework for Self-Consistent Light-Matter Simulations.

Xinwei Ji1, Andres Felipe Bocanegra Vargas1, Gang Meng1

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

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This summary is machine-generated.

MaxwellLink is a new Python framework for simulating light-matter interactions. It enables accurate, large-scale simulations by coupling electromagnetic fields with molecular dynamics on high-performance computing clusters.

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Area of Science:

  • Computational physics and chemistry
  • Quantum optics and plasmonics

Background:

  • Simulating light-matter interactions is challenging due to disparate time and length scales.
  • Existing methods often use approximations, limiting complex system exploration.

Purpose of the Study:

  • To develop a modular, open-source Python framework, MaxwellLink, for self-consistent light-matter simulations.
  • To enable massively parallel, large-scale simulations bridging electromagnetic and molecular dynamics.

Main Methods:

  • MaxwellLink uses a socket interface to couple electromagnetic solvers with molecular dynamics drivers.
  • Supports diverse EM solvers (cavities, FDTD) and molecular descriptions (quantum systems, MD, Ehrenfest dynamics).
  • Scalable architecture allows independent scaling of EM and molecular components on HPC nodes.

Main Results:

  • Demonstrates versatility and accuracy through applications like superradiance, radiative energy transfer, and plasmonic heating.
  • Enables simulations previously inaccessible due to computational limitations.
  • Facilitates seamless switching between different levels of theory for EM and molecular components.

Conclusions:

  • MaxwellLink provides a unified, extensible platform for advanced light-matter simulations.
  • It offers a powerful tool for exploring emerging phenomena in spectroscopy, quantum optics, plasmonics, and polaritonics.