Theory and simulation of quantum dynamics and ultrafast spectroscopy of chemical and biological systems in nanoconfined environments

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Much of chemistry and biology takes place in environments of nanometer dimensions. In such environments, molecules are in close contact with interfaces that separate them from their surroundings. The properties of these "confined" molecules near an interface differ substantially from those of the bulk. Quantum mechanics is often required for explaining events that take place in nanoconfined systems. One of the tasks of modern theoretical chemistry is to model such systems in order to gain a deeper understanding of their quantum mechanics. Unfortunately, full quantum mechanical simulations of even simple systems are very difficult, if not impossible, for today's fastest computers. Thus, a lot of effort has been put into developing practical methods for simulating quantum effects. Fortunately, in many situations, one can identify a small number of particles, which are of interest to the problem at hand, and treat them quantum mechanically, while the remaining particles can be simulated efficiently using classical Newtonian mechanics. Splitting up the system in this way has given rise to useful hybrid approaches that mix both quantum and classical mechanics.