REACTIONS AT SURFACES STUDIED BY AB-INITIO DYNAMICS CALCULATIONS

Owing to the development of efficient algorithms and the improvement o f computer power it is now possible to map out potential energy surfac es (PESs) of reactions at surfaces in great detail. This achievement h as been accompanied by an increased effort in the dynamical simulation of processes on surfaces. The paradigm for simple reactions at surfac es - the dissociation of hydrogen on metal surfaces - can now be treat ed fully quantum dynamically in the molecular degrees of freedom from first principles, i.e., without invoking any adjustable parameters. Th is relatively new field of ab initio dynamics simulations of reactions at surfaces will be reviewed. Mainly the dissociation of hydrogen on clean and adsorbate covered metal surfaces and on semiconductor surfac es will be discussed. In addition, the ab initio molecular dynamics tr eatment of reactions of hydrogen atoms with hydrogen-passivated semico nductor surfaces and recent achievements in the ab initio description of laser-induced desorption and further developments will be addressed .