First principles simulations of molecule-surface dynamics

Alexander Kandratsenka’s group supports experimental efforts with First principles simulations of molecule-surface dynamics with coworker Svenja Janke.

To augment the main effort of our lab, which is experimental in nature, we also carry out forefront research in theoretical modeling of surface chemistry and dynamics. Density functional theory, quantum dynamics, and mixed quantum classical methods are all key approaches that allow us to reproduce experimental observation from first principles in a computer simulation. With the most highly developed theories that faithfully reproduce a variety of experimental observations, we may explore molecular dynamics at surfaces in much greater atomic level detail through the methods of computer simulation. The independent-electron surface hopping approach is one such method that we are presently applying in close collaboration with its inventor, Prof. John C. Tully of Yale University. Aspiring to take the maximum advantage of new theoretical methods, we use CPU and GPU (Graphic Processor Unit) clusters to utilize the power of modern technologies of parallel computing.

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