AI 中文总结
AFLOW-EMERALD是一款开源模块化电磁计算框架，可模拟层状材料电磁波传播，适用于材料-几何耦合工程，为相关光子学等材料设计提供实用平台。
AI 中文摘要
层状且周期性图案化的异质结构是先进光学、光子学和等离激元（超）材料的基础，其合理设计需要兼具数值鲁棒性且与底层材料特性紧密关联的电磁求解器。本文提出AFLOW-EMERALD（ElectroMagnetic modes EngineeRing in Advanced LayereD materials），这是一款开源、模块化、基于Python的计算框架，用于模拟有限及周期性层状（超）材料中的电磁波传播。AFLOW-EMERALD围绕统一的面向对象架构构建，结合了数值稳定的散射矩阵方法与平面波展开，并可扩展至针对光栅等横向图案化结构的严格耦合波分析。该软件可计算光谱、空间场分布和光子带结构，包括有损色散介质中的复k色散。简化的YAML工作流允许用户无缝导入来自实验、文献或第一性原理来源的介电函数数据集。得益于其模块化设计，AFLOW-EMERALD易于扩展，适合集成到计算材料设计流程中，为介电光子晶体、等离激元多层膜、双曲超材料及更复杂架构（如支持表面和体等离激元-极化激元模式的结构）的材料-几何耦合工程提供实用平台。
英文摘要
Layered and periodically patterned heterostructures underpin advanced optical, photonic, and plasmonic (meta)materials, whose rational design demands electromagnetic solvers that are both numerically robust and tightly linked to the underlying material properties. Here, we present AFLOW-EMERALD (ElectroMagnetic modes EngineeRing in Advanced LayereD materials), an open-source, modular, Python-based computational framework for simulating electromagnetic wave propagation in finite and periodic layered (meta)materials. Built around a unified object-oriented architecture, AFLOW-EMERALD combines a numerically stable scattering-matrix method with plane-wave expansion and extends to rigorous coupled-wave analysis for laterally patterned structures such as gratings. The software computes optical spectra, spatial field distributions, and photonic band structures, including complex-k dispersion in lossy, dispersive media. A streamlined YAML workflow allows users to seamlessly import dielectric function datasets from experimental, literature, or first-principles sources. Owing to its modular design, AFLOW-EMERALD is readily extensible and suitable for integration into computational materials-design pipelines, providing a practical platform for the coupled material-geometry engineering of dielectric photonic crystals, plasmonic multilayers, hyperbolic metamaterials, and more complex architectures supporting, e.g., surface and volume plasmon-polariton modes.
Comments16 pages, 7 figures
