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

• URL: http://arxiv.org/abs/2512.06173v1
• Date: Fri, 05 Dec 2025 21:51:24 GMT
• Title: MaxwellLink: A unified framework for self-consistent light-matter simulations
• Authors: Xinwei Ji, Andres Felipe Bocanegra Vargas, Gang Meng, Tao E. Li,
• Abstract summary: MaxwellLink -- a modular, open-source Python framework -- is developed for the massively parallel, self-consistent propagation of classical electromagnetic fields.<n>This code is demonstrated through applications including superradiance, radiative energy transfer, vibrational strong coupling in Bragg resonators, and plasmonic heating of molecular gases.
• Score: 1.087459729391301
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: A major challenge in light-matter simulations is bridging the disparate time and length scales of electrodynamics and molecular dynamics. Current computational approaches often rely on heuristic approximations of either the electromagnetic (EM) or material component, hindering the exploration of complex light-matter systems. Herein, MaxwellLink -- a modular, open-source Python framework -- is developed for the massively parallel, self-consistent propagation of classical EM fields interacting with a large heterogeneous molecular ensemble. The package utilizes a robust TCP/UNIX socket interface to couple EM solvers with a wide range of external molecular drivers. This decoupled architecture allows users to seamlessly switch between levels of theory of either the EM solver or molecules without modifying the counterpart. Crucially, MaxwellLink supports EM solvers spanning from single-mode cavities to full-feature three-dimensional finite-difference time-domain (FDTD) engines, and molecules described by multilevel open quantum systems, force-field and first-principles molecular dynamics, and nonadiabatic real-time Ehrenfest dynamics. Benefiting from the socket-based design, the EM engine and molecular drivers scale independently across multiple high-performance computing (HPC) nodes, facilitating large-scale simulations previously inaccessible to existing numerical schemes. The versatility and accuracy of this code are demonstrated through applications including superradiance, radiative energy transfer, vibrational strong coupling in Bragg resonators, and plasmonic heating of molecular gases. By providing a unified, extensible engine, MaxwellLink potentially offers a powerful platform for exploring emerging phenomena across the research fronts of spectroscopy, quantum optics, plasmonics, and polaritonics.

Related papers

• MQED-QD: An Open-Source Package for Quantum Dynamics Simulation in Complex Dielectric Environments [6.900133159039129]
  We develop MQED-QD (Macroscopic Quantum Electrodynamics for Quantum Dynamics), a robust computational package for simulating exciton dynamics.<n>By elucidating accurate molecular exciton dynamics in conjunction with nanophotonics and plasmonics, MQED-QD provides a powerful, open-source package.
  arXiv  Detail & Related papers  (2026-03-05T17:06:03Z)
• Programmable Exploration of Magnetic States in Lieb-Kagome Interpolated Lattices [44.99833362998488]
  A quantum annealer is used to simulate magnetic interactions in molecular qubit lattices inspired by experimentally realizable systems.<n>The annealer provides access to observables such as the static structure factor and magnetization over a wide parameter space.<n>This framework defines a modular and scalable paradigm for probing the limits of engineered quantum matter across chemistry, condensed matter, and quantum information science.
  arXiv  Detail & Related papers  (2025-07-24T21:47:54Z)
• Multi-Photon Quantum Rabi Models with Center-of-Mass Motion [45.73541813564926]
  We introduce a rigorous, second-quantized framework for describing multi-$Lambda$-atoms in a cavity.<n>A key feature of our approach is the systematic application of a Hamiltonian averaging theory to the atomic field operators.<n>A significant finding is the emergence of a particle-particle interaction mediated by ancillary states.
  arXiv  Detail & Related papers  (2025-07-07T09:50:48Z)
• RadioDiff-$k^2$: Helmholtz Equation Informed Generative Diffusion Model for Multi-Path Aware Radio Map Construction [76.24833675757033]
  We propose a physics-informed generative learning approach, named RadioDiff-$k2$, for accurate and efficient multipath-aware radio map (RM) construction.<n>We show that the proposed RadioDiff-$k2$ framework achieves state-of-the-art (SOTA) performance in both image-level RM construction and localization tasks.
  arXiv  Detail & Related papers  (2025-04-22T06:28:13Z)
• Unveiling the Dance of Molecules: Ro-Vibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces [0.0]
  The study investigates relaxation dynamics of an ensemble of molecules following intense resonant pump excitation in Fabry-Perot cavities and at three-dimensional plasmonic metasurfaces.<n>The simulations reveal dramatically modified relaxation pathways inside cavities compared to free space, characterized by persistent molecular alignment.<n>They also indicate the presence of a previously unreported relaxation stabilization mechanism driven by dephasing of the collective molecular-cavity mode.
  arXiv  Detail & Related papers  (2024-12-03T22:17:35Z)
• Simulating open-system molecular dynamics on analog quantum computers [0.0]
  We show that analog quantum simulators can simulate open molecular systems.<n>In particular, we show that trapped-ion simulators using a mixed qudit-boson (MQB) encoding could simulate molecules in a wide range of condensed phases.
  arXiv  Detail & Related papers  (2024-07-25T07:15:33Z)
• Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer [50.24983453990065]
  We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer. We calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond.
  arXiv  Detail & Related papers  (2023-06-14T14:44:12Z)
• Predicting molecular vibronic spectra using time-domain analog quantum simulation [0.0]
  We introduce a method for scalable analog quantum simulation of molecular spectroscopy. Our approach can treat more complicated molecular models than previous ones, requires fewer approximations, and can be extended to open quantum systems. We experimentally demonstrate our algorithm on a trapped-ion device, exploiting both intrinsic electronic and motional degrees of freedom.
  arXiv  Detail & Related papers  (2022-09-14T11:32:55Z)
• Computing molecular excited states on a D-Wave quantum annealer [52.5289706853773]
  We demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience.
  arXiv  Detail & Related papers  (2021-07-01T01:02:17Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Molecular spin qudits for quantum simulation of light-matter interactions [62.223544431366896]
  We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter. The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of a spin 1/2 and a spin $S$ transition metal ion, solely controlled by microwave pulses.
  arXiv  Detail & Related papers  (2021-03-17T15:03:12Z)
• Analog quantum simulation of chemical dynamics [0.0]
  We show that analog quantum simulators can efficiently simulate molecular dynamics using bosonic modes to represent vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators. We expect our method will enable classically intractable chemical dynamics simulations in the near term.
  arXiv  Detail & Related papers  (2020-12-03T11:52:38Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.