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Notice that in Ref. [5] the interlayer distance between the graphene sheets is 15 a.u. and not 20 a.u. as it is wrongly reported in the paper. Further, Coulomb truncation techniques to avoid layer-layer interactions were not implemented at that time. Our strategy was to follow exactly the same running protocol to compare on equal footing our simplified (Equation presented) treatment to these reference calculations.
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Notice that in Ref. [5] the interlayer distance between the graphene sheets is 15 a.u. and not 20 a.u. as it is wrongly reported in the paper. Further, Coulomb truncation techniques to avoid layer-layer interactions were not implemented at that time. Our strategy was to follow exactly the same running protocol to compare on equal footing our simplified (Equation presented) treatment to these reference calculations.
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The present study is not concerned with the specific nonadiabatic nature of the electron-phonon coupling in graphene (see Refs. [61, 62]) but our "simplified" description of electron-phonon coupling at the (Equation presented) level may allow one to explore such effects with an improved description of the electronic degrees of freedom.
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The present study is not concerned with the specific nonadiabatic nature of the electron-phonon coupling in graphene (see Refs. [61, 62]) but our "simplified" description of electron-phonon coupling at the (Equation presented) level may allow one to explore such effects with an improved description of the electronic degrees of freedom.
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For the sake of indication, at the LDA level, the two lowest (Equation presented) and (Equation presented) vibrational modes lead to a (negative) (Equation presented) eV coupling energy, one order of magnitude smaller than the (Equation presented) mode coupling strength.
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For the sake of indication, at the LDA level, the two lowest (Equation presented) and (Equation presented) vibrational modes lead to a (negative) (Equation presented) eV coupling energy, one order of magnitude smaller than the (Equation presented) mode coupling strength.
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70
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Direct comparison with Fig. 2 of Ref. [12] is not possible, since the figure presents the total electron-phonon coupling at wave vector (Equation presented), i.e., all phonon modes are considered and not just (Equation presented) as in this study. The comparison was made directly with the data used in Ref. [12] via personal correspondence.
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Direct comparison with Fig. 2 of Ref. [12] is not possible, since the figure presents the total electron-phonon coupling at wave vector (Equation presented), i.e., all phonon modes are considered and not just (Equation presented) as in this study. The comparison was made directly with the data used in Ref. [12] via personal correspondence.
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We provide for information in Table II the results associated with the (single-shot) COHSEX approach, starting from DFT-LDA eigenstates. Clearly, the EPC coupling energies approach from below the (Equation presented) value with an error not larger than that induced by the evCOHSEX technique. This stems from a cancellation of errors between the COHSEX approximation and the lack of self-consistency which leads to overscreening when building (Equation presented) directly from the DFT-LDA spectrum.
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We provide for information in Table II the results associated with the (single-shot) COHSEX approach, starting from DFT-LDA eigenstates. Clearly, the EPC coupling energies approach from below the (Equation presented) value with an error not larger than that induced by the evCOHSEX technique. This stems from a cancellation of errors between the COHSEX approximation and the lack of self-consistency which leads to overscreening when building (Equation presented) directly from the DFT-LDA spectrum.
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S. Korbel, P. Boulanger, I. Duchemin, X. Blase, M. A. L. Marques, and S. Botti, J. Chem. Theory Comput. 10, 3934 (2014). 1549-9618 10.1021/ct5003658
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Korbel, S.1
Boulanger, P.2
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Botti, S.6
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