Introduction to Theoretical Surface Science

Recent years have seen a tremendous progress in the microscopic theoretical treatment of surfaces and processes on surfaces. While some decades ago a phenomenological thermodynamic approach was dominant, a variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. Consequently, the field of theoretical surface science is no longer limited to explanatory purposes only. It has reached such a level of sophistication and accuracy that reliable predictions for certain surface science problems have become possible. Hence both experiment and theory can contribute on an equal footing to the scientific progress. In this lecture, the theoretical concepts and computational tools necessary and relevant for theoretical surface science will be introduced. A microscopic approach towards the theoretical description of surface science will be presented. Based on the fundamental theoretical entity, the Hamiltonian, a hierarchy of theoretical methods will be introduced in order to describe surface structures and processes at different length and time scales. But even for the largest time and length scales, all necessary parameters will be derived from microscopic properties.