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

设计具有增强性能的新型光学材料将影响许多科学和技术领域，导致新的激光，更好的光子学组件，并加深对光与物质相互作用的理解。该项目将开发模拟光如何在尚未制成的复杂光学材料中传播的软件。最终的产品将是一个软件工具箱，它计算材料中每个单独光发射器的动力学，而不是计算平均宏观场。这个工具箱将允许通过在纳米尺度上组合不同种类的组件来设计和优化光学特性。该软件将被广泛传播，使世界各地的科学家能够在这一领域进行研究，并将为磁性材料和超声波声学的更广泛应用提供蓝图。两名研究生将参与这项研究，并将接受包括基础物理、数学、材料科学和软件工程在内的跨学科主题的培训。三个创新模块将在软件工具箱中实施和测试：(I)基于时间域加速集成方法的模块。这些方法依赖于光学活性中心之间相互作用中的近场和远场项的分离，并引入了可以计算利用的分层结构。该模块将极大地降低计算成本，从而实现对具有数百万个光学发射器的现实系统的模拟。(2)随机优化模块，根据介质中发射体的几何和成分分布最大化材料功能。这个优化模块将并行模拟几个虚拟样本，并将指导计算努力实现最优材料。(3)基于景观函数这一新的数学概念，提出了电磁场局部化的合理化表示，有效地将电磁场局部化所涉及的特征值问题归结为静态边界条件问题。这种计算效率高的方法提供了近似的特征值，并快速确定了系统中支持电磁场定位的子区域。该项目得到了计算机与信息科学与工程局的高级网络基础设施办公室和数学与物理科学局的材料研究部的支持。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.