Abstract
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 language | English (US) |
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Article number | 042501 |
Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
Volume | 83 |
Issue number | 4 |
DOIs | |
State | Published - Apr 5 2011 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics