Nonadiabatic Molecular Dynamics for Studies of Nanoscale Materials

用于纳米材料研究的非绝热分子动力学

• 批准号: 0701517
• 负责人: Oleg Prezhdo
• 金额: $ 40.5万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-03-15 至 2010-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0701517&HistoricalAwards=false
• 关键词: Nonadiabatic; Molecular; Dynamics; Studies; Nanoscale

Oleg Prezhdo of the University of Washington is supported by the Theoretical and Computational Chemistry program to perform research on the development and implementation of simulation approaches for nanoscale chemical structures. The method under development uses nonadiabatic molecular dynamics implemented within density functional theory (DFT), and focuses on the quantum properties of condensed-phase environments. Applications of the method include investigation of the excitation and charge dynamics in carbon nanotubes and chromophore-semiconductor surfaces. Previous work on interfacial charge injection in nanomaterials is being extended to processes following the injection such as charge relaxation and recombination. A particular emphasis is placed on interpreting recent time-resolved experiments. Studies of carbon nanotubes are providing details of the electron-phonon dynamics, which are critical for the design of nanoscale devices. The PI is developing novel teaching tools for large classes including interactive technology, experimental demonstrations, and a data-base of opinions from students, teaching assistants and professors. He is also redesigning the graduate level quantum chemistry curriculum to match student needs for scientific preparation and research. This work is having a broader impact on improving our understanding of the properties of novel materials relevant to nanoelectronics and solar energy conversion. Impacts in education include efforts to engage the interest of undergraduates in science and in training of graduate students in modern applications of quantum mechanics.

华盛顿大学的奥列格·普雷日多在理论和计算化学项目的支持下，开展了纳米级化学结构模拟方法的开发和实施研究。正在开发的方法使用在密度泛函理论(DFT)中实现的非绝热分子动力学，并专注于凝聚相环境的量子性质。该方法的应用包括研究碳纳米管和生色团半导体表面的激发和电荷动力学。以前关于纳米材料中界面电荷注入的工作正在扩展到注入之后的过程，如电荷松弛和复合。特别强调解释最近的时间分辨实验。对碳纳米管的研究提供了电子-声子动力学的细节，这对纳米器件的设计至关重要。国际学生联合会正在为大班开发新的教学工具，包括互动技术、实验演示和学生、助教和教授意见的数据库。他还在重新设计研究生级别的量子化学课程，以满足学生对科学准备和研究的需求。这项工作对提高我们对与纳米电子学和太阳能转换相关的新材料的性质的理解产生了更广泛的影响。对教育的影响包括努力激发本科生对科学的兴趣，以及对研究生进行量子力学现代应用的培训。