Elements: Software: NSCI: A Quantum Electromagnetics Simulation Toolbox (QuEST) for Active Heterogeneous Media by Design

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Designing novel optical materials with enhanced properties would impact many areas of science and technology, leading to new lasers, better components for photonics, and to a deeper understanding of how light interacts with matter. This project will develop software that simulates how light would propagate in yet to be made complex optical materials. The final product will be a software toolbox that computes the dynamics of each individual light emitter in the materials rather than calculating an average macroscopic field. This toolbox will permit the engineering and optimization of optical properties by combining heterogeneous components at the nanoscale. The software will be disseminated widely to enable scientists worldwide to conduct research on this area and will provide a blueprint for broader applications to magnetic materials and ultrasound acoustics. Two graduate students will be engaged in this research and will be trained in interdisciplinary topics encompassing fundamental physics, mathematics, materials science, and software engineering.Three innovative modules will be implemented and tested in the software toolbox: (i) A module based on Time Domain Accelerated Integrated Methods. These methods rely on the separation into near field and far field terms in the interaction between optically active centers and introduce a hierarchical structure that can be computationally exploited. This module will dramatically reduce computational costs, leading to simulations of realistic systems with millions of optical emitters. (ii) A stochastic optimization module that maximizes materials functionalities based on geometrical and compositional distribution of the emitters in the medium. This optimization module will simulate in parallel several virtual samples and will guide the computational effort towards optimal materials. (iii) A rationalized representation of electromagnetic field localization based on the novel mathematical concept of landscape functions, which effectively reduces the eigenvalue problem associated to localization into a static boundary condition problem. This computationally efficient approach provides approximated eigenvalues and quickly identifies the sub-regions of the system that support electromagnetic field localization.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science & Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.