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

Physical Review A 83, 042501 (2011)

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

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

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.

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http://dx.doi.org/10.1103/PhysRevA.83.042501
arxiv
http://arxiv.org/abs/http://arxiv.org/abs/1101.1378

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