Quantum dynamical treatment of inelastic scattering of atoms at a surface at finite temperature: the random phase thermal wave function approach.
We present quantum dynamical calculations for the inelastic scattering of atoms at a nonrigid surface at finite temperature. The surface degrees of freedom are discretized and treated in a multiconfigurational wave function picture. The thermal averaging is carried out with the random phase thermal wave function approach. We show that it is sufficient to restrict the random phases to the intermediate basis of single particle functions, discuss the convergence of the method with the number of configurations and realizations, and analyze the flow of energy between different parts of the system for a range of temperatures between 4 and 500 K.
Nest
M
M
Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 25, 14476 Potsdam, Germany. mnest@uni-potsdam.de
Kosloff
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