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84860248150
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1 modes.
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29
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84860256890
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See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.161102 for the equilibrium geometry, excitation energy, vibrational frequencies of neutral picene, and vibronic coupling constants in picene anions.
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30
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84860251010
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In terms of the electron-phonon couplings, the total coupling in the excited state obtained by the B3LYP (355.8 meV) is larger than that by the PW91 (291.4 meV) by 64 meV.
-
In terms of the electron-phonon couplings, the total coupling in the excited state obtained by the B3LYP (355.8 meV) is larger than that by the PW91 (291.4 meV) by 64 meV.
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31
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84860248152
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2, we do not consider the higher excitations.
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2, we do not consider the higher excitations.
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32
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84860256891
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Subedi and Boeri calculated the electron-phonon couplings using the density functional perturbation theory (Ref.) within the local density approximation.
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Subedi and Boeri calculated the electron-phonon couplings using the density functional perturbation theory (Ref.) within the local density approximation.
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33
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84860256885
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calculated the electron-phonon couplings from the gradients of orbital level using the B3LYP functional.
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Kato calculated the electron-phonon couplings from the gradients of orbital level using the B3LYP functional.
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Kato1
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