Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9595071 | Surface Science | 2005 | 7 Pages |
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(0Â 0Â 1)-(1Â ÃÂ 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(0Â 0Â 1)-(1Â ÃÂ 1).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Michael Rohlfing, Neng-Ping Wang, Peter Krüger, Johannes Pollmann,