CAREER: Constrained Density Functional Methods for Accurate Electron Transfer Dynamics

马萨诸塞州理工学院的Troy货车Voorhis获得了理论和计算化学计划的职业奖，用于开发，实施和应用基于一致密度泛函理论（DFT）的分子系统中电子动力学处理。 这项工作导致精确的绝热电子转移（ET）参数用于描述分子电子学的发展。 此外，该方法被用于研究ET在几个分子中的能量分布，这些分子具有有趣的光捕获和导电特性。 该项目的未来目标是开发出一种精确的处理不平衡ET动力学，可用于研究各种金属分子金属结的电性能。 研究结果正在纳入NWChem软件包，确保研究将对社区产生广泛影响。 此外，货车Voorhis正在为麻省理工学院的学生开发一套互动课程，包括课堂和基于网络的活动相结合;这一课程开发项目的结果将通过麻省理工学院的开放式课程计划提供。

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.