Exploring Electron Transfer with Density Functional Theory

This talk will highlight several illustrative applications of constrained density functionaltheory (DFT) to electron transfer dynamics in electronic materials. The kinetics of thesereactions are commonly expressed in terms of well known Marcus parameters (drivingforce, reorganization energy and diabatic coupling) that are often difficult to predict usingDFT. We show that constrained DFT provides a practical solution to many of theseproblems by making the charge on the acceptor an independent natural variable. We usethis technique to examine localization/delocalization transitions in molecular wires, spindependentcharge recombination in electroluminescent materials and charge transferdynamics through a molecular junction.