title: Two-dimensional surrogate Hamiltonian investigation of laser-induced desorption of NO/NiO(100).
abstract: The photodesorption of NO from NiO(100) is studied from first principles, with electronic relaxation treated by the use of the surrogate Hamiltonian approach. Two nuclear degrees of freedom of the adsorbate-substrate system are taken into account. To perform the quantum dynamical wave-packet calculations, a massively parallel implementation with a one-dimensional data decomposition had to be introduced. The calculated desorption probabilities and velocity distributions are in qualitative agreement with experimental data. The results are compared to those of stochastic wave-packet calculations where a sufficiently large number of quantum trajectories is propagated within a jumping wave-packet scenario.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
authors.forename: Sören
authors.initials: S
authors.lastname: Dittrich
authors.forename: Hans-Joachim
authors.initials: HJ
authors.lastname: Freund
authors.forename: Christiane P
authors.initials: CP
authors.lastname: Koch
authors.forename: Ronnie
authors.initials: R
authors.lastname: Kosloff
authors.forename: Thorsten
authors.initials: T
authors.lastname: Klüner