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NMR
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NMR /
HyperfineDFT< The hyperfine interaction | Index | Static dipoles > DFT can calculate spin density {$\Delta\rho(\mathbf r)=\rho_\uparrow(\mathbf r)-\rho_\downarrow(\mathbf r)$} in any material, where {$\rho_{\uparrow,\downarrow}(\mathbf r)$} is the spin dependent electron density. In principle, assuming the exact functionals, {$\Delta\rho$} is also exact. In practice it will be a good approximation. The phenomenological picture of the previous page may be retrieved by projection over an effective localized basis, e.g. the Wannier fucntions, that allows identifying coomponents centered around different atoms (i.e. nuclear sites). |