Prof. Troy Van Voorhis

The Van Voorhis Group is developing new methods -- primarily based on density functional theory (DFT) -- that provide an accurate description of excited electron motion in molecular systems.

One of the most powerful principles of modern chemistry is that complex macroscopic transformations can always be broken down into individual microscopic steps that determine the overall efficiency of the process. Thus, for example, the intricate dynamics of photosynthetic light harvesting complexes, light emitting diodes and molecular electrical conductors are commonly composed of only a few fundamental steps: charge separation/recombination, energy transfer and excited state bond-making. In order to obtain vital insight into these electronic processes, one must extend the powerful techniques of electronic structure theory into the relatively uncharted waters of electron dynamics . Our group is answering this challenge by developing new methods – primarily based on density functional theory (DFT) – that provide an accurate description of excited electron motion in molecular systems.