Article ID Journal Published Year Pages File Type
9595071 Surface Science 2005 7 Pages PDF
Abstract
We present an ab initio approach to electronic excitations of surface systems and to their dynamics. Based on a density-functional calculation for the electronic ground state, excitations are described by many-body perturbation theory, taking electronic correlation effects and electron-hole interaction into account. This approach yields highly reliable results for electronic spectra, optical excitations, and excited-state total energies. In addition, the femtosecond dynamics (like, e.g., charge-transfer processes) of excited states can be evaluated. As examples, we discuss surface excitons at the LiF(0 0 1)-(1 × 1) surface, as well as the initial decay of the first excited state of CO molecules due to adsorption of the molecules on the insulator surface MgO(0 0 1)-(1 × 1).
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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