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Figure 16
Fourier synthesis of all-ED and all-ED Laplacian of CaB6 using Lan1D(2.75). Critical point evaluation with respect to ED Sn,tot(rc) (a) and ED Laplacian [{\nabla ^2}]Sn,tot(rc) (b) values obtained for different resolutions [sin(θ)/λ]max. Dashed horizontal lines indicate values obtained from the reference DFT calculation.

ISSN: 2053-2733
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