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Wiley-VCH Verlag, Israel Journal of Chemistry, 1-2(45), p. 45-57

DOI: 10.1560/t4cn-fwag-yyxe-l7g7

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Mixed quantum—classical treatment of reactions at surfaces with electronic transitions

Journal article published in 2005 by Christian Bach, Christian Carbogno ORCID, Axel Gross
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The reliable high-dimensional theoretical description of reactions at surfaces with electronic transitions still represents a considerable challenge since the electrons have to be treated quantum mechanically. A full quantum treatment of both electrons and nuclei is computationally not feasible at the moment. Therefore we propose a mixed quantum—classical approach for the simulation of reactions at surfaces with electronic transitions. In this method, the nuclear motion is described classically while the electrons are treated quantum mechanically. Still the feedback between nuclei and electrons is taken into account self-consistently. The computational efficiency of this method allows a more realistic multidimensional treatment of electronically nonadiabatic processes at surfaces. We will discuss two recent applications of this approach. First we will address the charge transfer in the scattering of I2 from a diamond surface. As a second example we present dynamical simulations of the laser-induced desorption of NO from NiO(100).