Research Activities of the Tully Group
While a full quantum mechanical treatment of electronic and atomic motion would be desirable, this is impractical at the present except in the cases of the very simplest chemical systems. In order to realistically describe complex systems, our strategy is to develop methods for introducing the most crucial quantum mechanical effects into an otherwise classical molecular dynamics framework, while self-consistently including feedback between the quantum and classical degrees of freedom. These methods show promise of greatly extending the range of validity of the molecular dynamics approach, while retaining its advantages: practicality, applicability to complex systems, and the ability to "watch" the motions of individual atoms, on the computer screen, as they participate in a chemically reactive event.
These techniques can be applied fruitfully in a number of different fields. The rates and pathways of energy flow in condensed phases and at surfaces, frequently controlling factors in materials processing and catalytic reactions, can be elucidated. Electron transfer reactions in liquids or at the liquid-solid interface are ripe for study, as are electron and proton transfer reactions in biological systems. The competition between thermal and non-thermal reaction pathways in photochemistry can be explored, including transformations induced by high power lasers. Our objective is not merely to reproduce experimental results. We hope to uncover the underlying mechanisms; in other words, why did the experiment turn out the way it did? In addition, we can examine behavior that cannot feasibly be studied experimentally and make quantitative predictions that give guidance to the experimentalist in the design of future experiments.
Phone: 203-432-3934 (Tully); 203-432-6068 (Group); 203-432-6144 (FAX)
Last Modified: Sept. 2012.