Nonadiabatic potential-energy surfaces by constrained density-functional theory

@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}
}
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