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Our implementation of the DMFT follows closely that of Ref. 27. The chemical potential is adjusted at each iteration, so that the desired number of electrons per site is obtained at convergence (Ref. 46). We find it advantageous to use a logarithmic mesh for the imaginary frequencies, with a low-frequency cutoff of the order of 0.02 W, to ensure convergence with the rather small number of baths per band we can include (nb=4-5). Our results are in substantial accord with those of the traditional linear mesh.
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33
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84988758184
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note
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Working at zero temperature is a quite important feature in our specific case, where the competition between the splitting A and the small quasiparticle residue z might be blurred, within a standard Monte Carlo approach, by finite-emperature effects. The exact diagonalization method suffers, however, from a severe constraint on the number of discretized conduction-band states which can be included. As a consequence, for realistic calculations with three or more degenerate orbitals a Monte Carlo approach is more appropriate (Ref. 19).
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84988786136
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S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf,org. The ultrasoft pseudopotentials of C, N, H can be found at the same URL.
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84988782159
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note
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60 due to the slightly larger cell volume is probably overcompensated by the extra screening due to ammonia. As a net result, we expect the effective U to be substantially the same in the two compounds, as indeed seems to be the case in different fullerides.
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45
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