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

本研究的目的是使用一般的数值模拟和量子力学建模，以指导新的范例的发展，使材料具有越来越大的非线性光学响应，可以适用于广泛的技术。该方法是研究如何优化单个分子的响应，确定如何将分子联合收割机结合成粒子以实现优化的协同作用，研究粒子的排列以产生具有增强性能的散装材料，并产生优化材料结构的想法，使其最适合于特定的应用。的相互作用与物质的目标，确定准则，使改善材料的广泛应用。除了对非线性光学的基础物理学做出贡献外，研究结果还将指导化学家加工和合成新材料;将为物理学家/材料科学家制造复杂结构提供新的范例;并将为国外工程师提供影响许多应用的系统托盘。这项工作将培养本科生和研究生成为下一代跨学科的研究人员在科学和技术的前沿，通过广泛的潜在应用，对经济产生很大的积极影响。理论技术是通用的，并适用于任何应用程序的基础上，光-物质相互作用。潜在的副产品应用包括医学成像/诊断、新型癌症治疗、三维光刻、高密度存储器、超快互联网交换机和新的计算机架构。

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.