arXiv subjects

Andres Felipe Bocanegra Vargas

Publications and source records attributed to Andres Felipe Bocanegra Vargas.

3 recordsLinked to original sources

arXiv2026

FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations

Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages. Herein, FermiLink, a unified and extensible open-source agent framework is introduced for multidomain scientific simulations. Its key design principle is the separation of package knowledge bases from simulation workflows, so that simulation workflows in FermiLink, from figure-level simulations to full-paper-level research on high-performance computing clusters, operate uniformly among supported packages via a four-layer progressive disclosure mechanism. Using OpenAI Codex as the agent provider, the capabilities of FermiLink are demonstrated across approximately 50 scientific software packages spanning nine research domains from physics to engineering. Systematic benchmarks on 132 real-world figure-level reproduction tasks with 44 packages show that FermiLink reproduces 74 (56.1%) of published figures with simulations, among which 30 achieve high-fidelity agreement and 35 reach qualitative agreement with the target figures. A smaller set of human expert-guided reproduction benchmarks with 10 packages further highlights the importance of expert insights for improving the simulation fidelity. Beyond reproduction, a single-blinded study demonstrates that FermiLink can produce research-grade results on unpublished polariton physics problems when provided with sufficiently detailed research objectives and source code, even in the absence of external documentation or tutorials. Overall, FermiLink provides a scalable research infrastructure that may accelerate the path from scientific questions to computational results across diverse domains.

physics.chem-ph↗

arXiv2026

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

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 the 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 molecular drivers. In this initial release, 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. With the socket-based architecture, users can seamlessly switch between levels of theory of either the EM solver or molecules without modifying the counterpart. Moreover, 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 further 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.

physics.comp-ph↗

arXiv2025

Polariton-induced Purcell effects via a reduced semiclassical electrodynamics approach

Recent experiments have demonstrated that polariton formation provides a novel strategy for modifying local molecular processes when a large ensemble of molecules is confined within an optical cavity. Herein, a numerical strategy based on coupled Maxwell--Schrödinger equations is examined for simulating local molecular processes in a realistic cavity structure under collective strong coupling. In this approach, only a few molecules, referred to as quantum impurities, are treated quantum mechanically, while the remaining macroscopic molecular layer and the cavity structure are modeled using dielectric functions. When a single electronic two-level system embedded in a Lorentz medium is confined in a two-dimensional Bragg resonator, our numerical simulations reveal a polariton-induced Purcell effect: the radiative decay rate of the quantum impurity is significantly enhanced by the cavity when the impurity frequency matches the polariton frequency, while the rate can sometimes be greatly suppressed when the impurity is near resonance with the bulk molecules forming strong coupling. Additionally, this approach demonstrates that the cavity absorption of light exhibits Rabi-splitting-dependent suppression due to the inclusion of a realistic cavity structure. Our simulations also identify a fundamental limitation of this approach -- an inaccurate description of polariton dephasing rates into dark modes. This arises because the dark-mode degrees of freedom are not explicitly included when most molecules are modeled using simple dielectric functions. As the polariton-induced Purcell effect alters molecular radiative decay differently from the Purcell effect under weak coupling, this polariton-induced effect may facilitate understanding the origin of polariton-modified photochemistry under electronic strong coupling.

physics.chem-ph↗