Undoing static correlation: Long-range charge transfer in time-dependent density functional theory

Details Undoing static correlation: Long-range charge transfer in time-dependent density functional theory Undoing static correlation: Long-range charge transfer in time-dependent density functional theory

2005-02-26

arxiv.org/abs/physics/0502147v1

Physics

Chemical Physics

2 figures

Scientific paper

10.1063/1.1924599

Long-range charge transfer excited states are notoriously badly underestimated in time-dependent density functional theory (TDDFT). We resolve how {\it exact} TDDFT captures charge transfer between open-shell species: in particular the role of the step in the ground-state potential, and the severe frequency-dependence of the exchange-correlation kernel. An expression for the latter is derived, that becomes exact in the limit that the charge-transfer excitations are well-separated from other excitations. The exchange-correlation kernel has the task of undoing the static correlation in the ground state introduced by the step, in order to accurately recover the physical charge-transfer states.

Affiliated with

Also associated with

No associations

Rating

Undoing static correlation: Long-range charge transfer 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 Undoing static correlation: Long-range charge transfer in time-dependent density functional theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Undoing static correlation: Long-range charge transfer in time-dependent density functional theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-572991