Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

Details Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

2006-05-11

arxiv.org/abs/cond-mat/0605292v3

Physics

Condensed Matter

Materials Science

11 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us to confine electrons to sub-spaces of the Hilbert space, e.g. to selected atoms or groups of atoms. This allows to calculate non-adiabatic PESs for defined charge and spin states of the chosen subsystems. The capability of the method is demonstrated by calculating non-adiabatic PESs for the scattering of a sodium and a chlorine atom, for the interaction of a chlorine molecule with a small metal cluster, and for the dissociation of an oxygen molecule at the Al(111) surface.

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