International Research Fellowship Program: Quantitative Modeling of Molecular Conduction and Correlated Multibody Scattering

国际研究奖学金计划使美国科学家和工程师能够在国外进行9至24个月的研究。该计划的奖励为联合研究提供了机会，并利用独特或互补的设施、专业知识和国外的实验条件。该奖项将支持Joseph Subotnik博士与以色列特拉维夫大学的Abraham Nitzan博士开展为期24个月的研究。最近的实验进展，包括自组装单层（SAM’s）的发展，推动了纳米电子学的研究，因此今天的电气工程师可以运行和测量通过单个分子传输的电流。人们希望，有一天，这项研究将导致分子电子学的商业发展，这一壮举将彻底改变现代技术。然而，在容易而稳定地操纵分子线和结之前，必须克服许多障碍：特别是，今天的实验研究仍然相当困难，而且只能解释。因此，迫切需要发展能够解释和补充实验进展的理论方法。最近出现的一个理论问题是：在确定通过单个分子的电流时，电子-电子相关的作用是什么？到目前为止，大多数理论方法都引用了密度泛函理论（DFT），该理论在实践中是一种单电子，平均场方法，并且没有明确或充分地处理相关性-即使它可以在原则上精确地处理相关性。作为一种替代方案，电子-电子相关在分子传导中的作用可以在基于波函数的方法的背景下严格处理。首席研究员正在与特拉维夫大学的主持人亚伯拉罕·尼赞（Abraham Nitzan）合作，开发一种方法来做到这一点。在未来，希望对电子-电子相关的更深入的理解将允许准确的预测和描述通过单个分子的电流，有助于推动分子电子学的发展。

0701345SubotnikThe International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.This award will support a twenty-four-month research fellowship by Dr. Joseph Subotnik to work with Dr. Abraham Nitzan at Tel Aviv University in Israel. Recent experimental advances, including the development of self-assembled monolayers (SAM's), have pushed forward research in nano-electronics, so that electrical engineers today can run and measure the current transported through a single molecule. It is hoped that, one day, this research will lead to the commercial development of molecular electronics, a feat which would revolutionize modern technology. There are, however, many barriers which must be overcome before molecular wires and junctions can be easily and stably manipulated: in particular, experimental research today is still quite difficult and only explanatory. For that reason, there is a strong need for the development of theoretical methods which can explain and complement experimental advances. One theoretical question which has arisen recently is: what is the role of electron-electron correlation in determining the current through a single molecule? Until now, most theoretical approaches have invoked density functional theory (DFT),which in practice is a single-electron, mean-field approach and does not treat correlation explicitly or adequately -- even though it can treat correlation exactly in principle. As an alternative, the role of electron-electron correlation in molecular conduction can be treated rigorously within the context of wave-function based methods. The principal investigator is developing an approach to do just that, working with the host (Abraham Nitzan) at Tel-Aviv University. In the future, it is hoped that a deeper understanding of electron-electron correlation will allow for accurate predictions and descriptions of the current passing through a single molecule, helping to push forward the development of molecular electronics.