dorsal/arxiv
View SchemaApplication of time-dependent density functional theory to electron-vibration coupling in benzene
| Authors | A. Schnell, G. F. Bertsch, K. Yabana |
|---|---|
| Categories | |
| ArXiv ID | physics/0011001 |
| URL | https://arxiv.org/abs/physics/0011001 |
Abstract
Optical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon factors of the vibrationally promoted transitions and the associated oscillator strengths. The strengths, which span three orders of magnitude, are reproduced to better than a factor of two by the theory. Comparable agreement is found for the Franck-Condon widths. We conclude that rather detailed information can be obtained with the TDDFT and it may be worthwhile to explore other density functionals.
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"date_modified": "2026-03-02T18:00:32.596000Z",
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"abstract": "Optical properties of symmetry-forbidden pi-pi transitions in benzene are\ncalculated with the time-dependent density functional theory (TDDFT), using an\nadiabatic LDA functional. Quantities calculated are the envelopes of the\nFranck-Condon factors of the vibrationally promoted transitions and the\nassociated oscillator strengths. The strengths, which span three orders of\nmagnitude, are reproduced to better than a factor of two by the theory.\nComparable agreement is found for the Franck-Condon widths. We conclude that\nrather detailed information can be obtained with the TDDFT and it may be\nworthwhile to explore other density functionals.",
"arxiv_id": "physics/0011001",
"authors": [
"A. Schnell",
"G. F. Bertsch",
"K. Yabana"
],
"categories": [
"physics.chem-ph"
],
"title": "Application of time-dependent density functional theory to electron-vibration coupling in benzene",
"url": "https://arxiv.org/abs/physics/0011001"
},
"schema_id": "dorsal/arxiv",
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"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
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