INVESTIGADORES
FUKS Johanna Ildemar
artículos
Título:
Charge transfer in time-dependent density-functional theory via spin-symmetry breaking
Autor/es:
JOHANNA I FUKS; ANGEL RUBIO; NEEPA T. MAITRA
Revista:
PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS
Editorial:
AMER PHYSICAL SOC
Referencias:
Lugar: New York; Año: 2011 vol. 83
ISSN:
1050-2947
Resumen:
Long-range charge-transfer excitations pose a major challenge for time-dependent density-functionalapproximations. We show that spin-symmetry breaking offers a simple solution for molecules composed ofopen-shell fragments, yielding accurate excitations at large separations when the acceptor effectively containsone active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed onone-dimensional models and on the real LiH molecule within the pseudopotential approximation to demonstrateour results.
