Long-range excitations in time-dependent density functional theory

Details Long-range excitations in time-dependent density functional theory Long-range excitations in time-dependent density functional theory

2005-10-21

arxiv.org/abs/cond-mat/0510588v2

Physics

Condensed Matter

Other Condensed Matter

7 pages, 2 figures

Scientific paper

10.1063/1.2387951

Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for both local and charge-transfer excitations. The root of this is static correlation created by the step in the exact Kohn-Sham ground-state potential between the two fragments. An approximate non-empirical kernel is derived for excited molecular dissociation curves at large separation. Our result is also relevant for the usual local and semi-local approximations for the ground-state potential, as static correlation there arises from the coalescence of the highest occupied and lowest unoccupied orbital energies as the molecule dissociates.

Affiliated with

Also associated with

No associations

Rating

Long-range excitations in time-dependent density functional theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Long-range excitations in time-dependent density functional theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Long-range excitations in time-dependent density functional theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-89817