QMHP - Numerical Optimization of Molecular and Nano-Scale Structures for Nonlinear-Optical Applications

这项研究的目的是使用通用的数值模拟和量子力学模型来指导开发新的范例，使材料具有越来越大的非线性光学响应，可以应用于广泛的技术。该方法是研究如何优化单个分子的响应，确定如何将分子结合成粒子以实现优化的协同作用，研究粒子的排列方式以产生性能增强的块状材料，并产生优化材料结构以使其最适合特定应用的想法。智力优势：本研究重点是建立如何控制光？S与物质相互作用的基本理解，目标是定义制造更好材料的指导方针，以供广泛应用。除了对非线性光学的基础物理做出贡献外，这些成果还将指导化学家处理和合成新材料；将为物理学家/材料科学家制造复杂结构提供新的范例；并将为国外的工程师提供影响许多应用的系统托盘。更广泛的影响：这项工作将培养本科生和研究生成为科学技术前沿的下一代跨学科研究人员，通过潜在应用的广度，可能对经济产生巨大的积极影响。这些理论技术是通用的，适用于任何基于光-物质相互作用的应用。潜在的衍生应用包括医学成像/诊断、新型癌症疗法、三维光刻、高密度存储器、超高速互联网开关和新的计算机体系结构。

The objective of this research is to use general numerical simulation and quantum-mechanicalmodeling to guide the development of new paradigms for making materials with an ever-larger nonlinearopticalresponse that can apply to a broad range of technologies. The approach is to study how tooptimize the response of individual molecules, determine how to combine molecules into particles toachieve optimized synergism, study arrangements of particles that yield a bulk material with enhancedproperties, and generate ideas for optimizing material structures to make them most suitable for specificapplications.Intellectual Merit: This research focuses on building a fundamental understanding of how to controllight?s interaction with matter with the goal of defining guidelines for making improved materials for abroad range of applications. In addition to contributing to the fundamental Physics of nonlinear optics,the results will guide chemists in processing and synthesizing new materials; will provide novelparadigms for physicists/materials scientists for making complex structures; and will give engineers abroad pallet of systems that impact many applications.Broader Impact: This work will train undergraduate and graduate students to be the next generationof interdisciplinary researchers at the cutting edge of science and technology that could, by the breadth ofpotential applications, have a large positive impact on the economy. The theoretical techniques aregeneral, and are appropriate to any applications that are based on light-matter interaction. Potential spinoffapplications include medical imaging/diagnostics, novel cancer therapies, three-dimensionalphotolithography, high-density memories, ultra-fast internet switches, and new computer architectures.