dorsal/arxiv
View SchemaUndoing static correlation: Long-range charge transfer in time-dependent density functional theory
| Authors | Neepa T. Maitra |
|---|---|
| Categories | |
| ArXiv ID | physics/0502147 |
| URL | https://arxiv.org/abs/physics/0502147 |
| DOI | 10.1063/1.1924599 |
Abstract
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.
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"abstract": "Long-range charge transfer excited states are notoriously badly\nunderestimated in time-dependent density functional theory (TDDFT). We resolve\nhow {\\it exact} TDDFT captures charge transfer between open-shell species: in\nparticular the role of the step in the ground-state potential, and the severe\nfrequency-dependence of the exchange-correlation kernel. An expression for the\nlatter is derived, that becomes exact in the limit that the charge-transfer\nexcitations are well-separated from other excitations. The exchange-correlation\nkernel has the task of undoing the static correlation in the ground state\nintroduced by the step, in order to accurately recover the physical\ncharge-transfer states.",
"arxiv_id": "physics/0502147",
"authors": [
"Neepa T. Maitra"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci"
],
"doi": "10.1063/1.1924599",
"title": "Undoing static correlation: Long-range charge transfer in time-dependent density functional theory",
"url": "https://arxiv.org/abs/physics/0502147"
},
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