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Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
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10.1063/1.2973627
/content/aip/journal/jcp/129/8/10.1063/1.2973627
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/8/10.1063/1.2973627

Figures

Image of FIG. 1.
FIG. 1.

Structures of the fullerenes with corresponding point group representations in parentheses: , , , , , , and .

Tables

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Table I.

Vertical ionization potentials calculated from DFT, QMC, and GW theories. Error bars in QMC values are indicated between parentheses. All energies in eV.

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Table II.

Orbital assignment and vertical ionization energy for the HOMOs in . Column “C-DFT” shows constrained DFT results. Columns and are non-self-consistent GW calculations, with and without vertex corrections, respectively. Column includes self-consistency and vertex corrections. Experimental data quoted from Ref. 31. Experimental data spanning multiple rows indicate ionization bands that could not be resolved. All energies in eV.

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Table III.

EA, or vertical detachment energy, calculated from DFT, QMC, and GW theories. Error bars in QMC values are indicated between parentheses. All energies in eV.

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Table IV.

Excitation energy of the first spin-triplet state. Calculated values under the “” column were obtained using the approximation in the electron self-energy. Column “” indicates results obtained with the self-consistent approximation. Error bars in QMC values are indicated between parentheses. All energies in eV.

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Table V.

First spin-singlet excitation energies in . All energies in eV. We use the same notation of Table IV. Column labeled “H-L” indicates the projection of this excitation onto the HOMO-LUMO subspace (see text). Experimental data from Ref. 43.

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/content/aip/journal/jcp/129/8/10.1063/1.2973627
2008-08-28
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/8/10.1063/1.2973627
10.1063/1.2973627
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