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

Subotnik Joseph E, Berkeley CA

Investigators

Abstract

0701345 Subotnik The 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.