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Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach
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21.We use a shift of 1.4 eV, taken from Ref. 8, very similar to the value for trans-polyacelylene from Ref. 18.
22.For the description of the first excitonic states, convergence was reached with the top four valence bands, the first four conduction bands and 320 k points in the Brillouin zone, while we used a 45 Ry energy cutoff for the plane-wave expansion in the single-particle calculation.
23.Analysis of this effect in terms of density of excitations and oscillator strength shows that the former is virtually unchanged with respect to the joint density of single-particle states, while the latter is clearly quenched. This behavior is consistent with previous findings for other one-dimensional systems;
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