CAREER: Constrained Density Functional Methods for Accurate Electron Transfer Dynamics

职业：精确电子转移动力学的约束密度泛函方法

• 批准号: 0547877
• 负责人: Troy Van Voorhis
• 金额: $ 59.5万
• 依托单位: Massachusetts Institute of Technology
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-01-15 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0547877&HistoricalAwards=false
• 关键词: CAREER; Constrained; Density; Functional; Methods

Troy Van Voorhis of the Massachusetts Institute of Technology is supported by a CAREER award from the Theoretical and Computational Chemistry program for the development, implementation and application of a consistent density functional theory (DFT) - based treatment of the dynamics of electrons in molecular systems. The work is resulting in the development of accurate adiabatic electron transfer (ET) parameters for use in describing molecular electronics. In addition, the method is being used to study the energy landscape of ET in several molecules with interesting light-harvesting and electrical conduction properties. A future goal of the project is to develop an exact treatment of out-of-equilibrium ET dynamics which can be used to study the electrical properties of various metal-molecule-metal junctions. The results of the research are being incorporated into the NWChem software package, ensuring that the research will have a broad impact on the community. In addition, Van Voorhis is developing a set of interactive lessons for MIT students involving a combination of in-class and web-based activities; the results of this curriculum development project will be made available through MIT's OpenCourseWare initiative.

麻省理工学院的Troy Van Voorhis因开发、实现和应用基于一致密度泛函理论（DFT）的分子系统电子动力学处理而获得了理论与计算化学项目的CAREER奖。这项工作导致了用于描述分子电子学的精确绝热电子转移（ET）参数的发展。此外，该方法还被用于研究几种具有有趣的光收集和导电特性的分子中ET的能量景观。该项目的未来目标是开发一种非平衡ET动力学的精确处理方法，该方法可用于研究各种金属-分子-金属结的电学性质。研究结果将被纳入NWChem软件包，确保研究将对社区产生广泛的影响。此外，Van Voorhis正在为麻省理工学院的学生开发一套互动课程，包括课堂和网络活动的结合；这个课程开发项目的成果将通过麻省理工学院的开放课程计划提供。