CAREER: Constrained Density Functional Methods for Accurate Electron Transfer Dynamics

Massachusetts Institute Of Technology, Cambridge MA

Investigators

Abstract

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.