Time-Domain Atomistic Theory and Simulation of Excitation Dynamics on the Nanoscale

时域原子理论与纳米尺度激发动力学模拟

• 批准号: 1530854
• 负责人: Oleg Prezhdo
• 金额: $ 39.99万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-08-31 至 2017-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1530854&HistoricalAwards=false
• 关键词: Time; Domain; Atomistic; Theory; Simulation

Oleg Prezhdo of the University of Rochester is supported by an award from the Chemical Theory, Models and Computational Methods program for the development of novel simulations approaches for nonadiabatic and semiclassical molecular dynamics, their implementation within time-domain density functional theory and the investigation of the fundamental questions posed in the recent time-resolved experiments performed on nanoscale materials. This work provides a detailed, atomistic picture of photo excitation dynamics in real-time and in direct connection with experiment. The research focuses on the quantum properties of condensed phase environments at the nanoscale, such as decoherence, state-specific dynamics, zero-point energy, and non-adiabatic transitions, providing more rigorous treatments of ultrafast phenomena. These methods are applied to the excitation dynamics in novel nanomaterials, including wet-electrons, carbon nanotubes and nanoribbons, and metallic particles.The PI and his coworkers develop methods to study many important features of nanoscale systems. These studies are the first to provide the highly desirable details and understanding of many experimentally observed phenomena, generating the theoretical basis for the development of novel materials and devices. These include solar cells that enhance light harvesting and charge generation due to nanoscale features of the proposed architectures, batteries capable of high power storage as a result of large surface area of the nanoscale materials used, miniature electronic and spintronics devices approaching one atom thickness, and tools for biological imaging, drug delivery and DNA sequencing. The PI also develops novel teaching approaches for use both in introductory and advanced chemistry courses.

罗切斯特大学的Oleg Prezhdo得到了化学理论，模型和计算方法计划的奖项，用于开发针对非绝热和半经典分子动力学的新型模拟方法，其在时间范围密度功能理论中的实现以及最近在NANASoscale上对nan nanosope材料进行的基本问题的研究中提出的基本问题。这项工作提供了实时并与实验直接联系的照片激发动态的详细，原子图。该研究的重点是纳米级凝结相环境的量子特性，例如逆转，特异性动力学，零点能量和非绝热过渡，提供了更严格的超快现象的治疗方法。这些方法应用于新型纳米材料的激发动力学，包括湿电子，碳纳米管和纳米纤维以及金属颗粒。PI和他的同事开发了研究纳米级系统许多重要特征的方法。这些研究是第一个提供高度理想的细节和对许多实验观察到的现象的理解，从而为开发新型材料和设备的发展提供了理论基础。其中包括由于所提出的体系结构的纳米级特征增强光收集和电荷产生的太阳能电池，由于所使用的纳米级材料的较大表面积，可用于高功率存储的电池，微型电子和旋转的电池接近一个原子厚度，以及用于生物成像，药物输送和DNA序列的工具。 PI还开发了新颖的教学方法，用于在入门和高级化学课程中使用。