@inproceedings{Behler2007NonadiabaticPS, title={Nonadiabatic potential-energy surfaces by constrained density-functional theory}, author={J{\"o}rg Behler and Bernard Delley and Karsten Reuter and Matthias Scheffler}, year={2007} }

- Published 2007

Nonadiabatic effects play an important role in many chemical processes. In order to study the underlying nonadiabatic potential-energy surfaces PESs , we present a locally constrained density-functional theory approach, which enables us to confine electrons to subspaces of the Hilbert space, e.g., to selected atoms or groups of atoms. This allows one to… CONTINUE READING

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