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- W4237691915 abstract "In general the statistical nature of reactions on surfaces requires the calculation of a very large number of trajectories in order to determine reaction rates. We show that even in massively parallel schemes a sufficient number of trajectories determined from first principles can only be obtained in a approach in which first the potential energy surface (PES) on which the nuclei move is determined and then the dynamical calculations on an appropriate representation of the PES are performed. The PES can nowadays be evaluated in great detail by first-principles methods based on density-functional theory. These electronic structure calculations also allow the investigation of the factors that determine the reactivity of a particular system. We discuss different methods to represent an ab initio PES and present a massively parallel ab initio quantum dynamics approach for the dissociation of hydrogen on metal surfaces." @default.
- W4237691915 created "2022-05-12" @default.
- W4237691915 creator A5060753290 @default.
- W4237691915 date "2005-01-28" @default.
- W4237691915 modified "2023-10-18" @default.
- W4237691915 title "Ab initio Molecular Dynamics Simulations of Reactions at Surfaces" @default.
- W4237691915 doi "https://doi.org/10.1002/3527603107.ch18" @default.
- W4237691915 hasPublicationYear "2005" @default.
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