1. Introduction -- 2. The Hamiltonian -- 3. Electronic Structure Methods and Total Energies -- 4. Structure and Energetics of Clean Surfaces -- 5. Adsorption on Surfaces -- 6. Gas-Surface Dynamics -- 7. Kinetic Modelling of Processes on Surfaces -- 8. Electronically Non-adiabatic Processes -- 9. Perspectives -- References.
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Recent years have witnessed tremendous progress in the theoretical treatment of surfaces and processes on surfaces. A variety of surface properties can now be described from first principles, i.e. without invoking any empirical parameters. In this book the theoretical concepts and computational tools necessary and relevant for a microscopic approach to the theoretical description of surface science is presented. Based on the fundamental theoretical entity, the Hamiltonian, a hierarchy of theoretical methods will be introduced. Furthermore, a detailed discussion of surface phenomena is given, making the book suitable for both graduate students and for experimentalists seeking an overview of the theoretical concepts in surface science.