Fig. 3: Element-resolved sources of errors. | npj Quantum Materials

Fig. 3: Element-resolved sources of errors.

From: The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Fig. 3: Element-resolved sources of errors.

a Estimation of combined FN and localization biases in single-reference DMC calculations for TbMn6Sn6 relevant systems. Here η represents the missing percentage of the correlation energy in such calculations, η = (Eexact − EDMC)/(Eexact − EROHF) × 100%. b Density of states of bulk TbMn6Sn6. Note that Mn atomic states dominate in this small energy window while Tb states are minimal. LDA \(+\,{U}_{{{{\rm{Mn}}}}}^{3d}\) (−0.5 eV) DFA was used.

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