dorsal/arxiv
View SchemaApplication of the time-dependent local-density approximation to conjugated molecules
| Authors | K. Yabana, G. F. Bertsch |
|---|---|
| Categories | |
| ArXiv ID | physics/9808015 |
| URL | https://arxiv.org/abs/physics/9808015 |
| Journal | Int. J. Quantum Chem. 75 (1999) 55 |
Abstract
The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains, polyenes, retinal, benzene and C_60. The major feature of the spectra, the collective pi-pi* transition, is seen at energies ranging from below 2 to 7 eV, and is reproduced by the theory to a few tenths of an eV with a good account of systematic trends. However, there is some indication that TDLDA predicts too much fragmentation of the strength function in large molecules. Transition strengths are reproduced with a typical accuracy of 20%. The theory also predicts a broad absorption peak in the range 15-25 eV, and this feature agrees with experiment in the one case where quantitative data is available (benzene).
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"abstract": "The time-dependent local-density approximation (TDLDA) is applied to the\noptical response of conjugated carbon molecules in the energy range of 0-30 eV,\nwith calculations given for carbon chains, polyenes, retinal, benzene and C_60.\nThe major feature of the spectra, the collective pi-pi* transition, is seen at\nenergies ranging from below 2 to 7 eV, and is reproduced by the theory to a few\ntenths of an eV with a good account of systematic trends. However, there is\nsome indication that TDLDA predicts too much fragmentation of the strength\nfunction in large molecules. Transition strengths are reproduced with a typical\naccuracy of 20%. The theory also predicts a broad absorption peak in the range\n15-25 eV, and this feature agrees with experiment in the one case where\nquantitative data is available (benzene).",
"arxiv_id": "physics/9808015",
"authors": [
"K. Yabana",
"G. F. Bertsch"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"journal_ref": "Int. J. Quantum Chem. 75 (1999) 55",
"title": "Application of the time-dependent local-density approximation to conjugated molecules",
"url": "https://arxiv.org/abs/physics/9808015"
},
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