Charge transfer in time-dependent density-functional theory via spin-symmetry breaking

Johanna I. Fuks, Angel Rubio, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


Long-range charge-transfer excitations pose a major challenge for time-dependent density-functional approximations. We show that spin-symmetry breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and on the real LiH molecule within the pseudopotential approximation to demonstrate our results.

Original languageEnglish (US)
Article number042501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number4
StatePublished - Apr 5 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics


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