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Local-resolvent formulation and assessment of linear-scaling Kohn-Sham calculations

Linda, Albert
arXiv (All) · Papers
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computational-physicsmaterials-science
Kohn-Sham density-functional theory is expensive because it needs orbitals that extend over the whole system. For insulators this can be avoided by using only the diagonal of the one-electron resolvent, $g(\mathbf{r},z)=\langle\mathbf{r}|(z-\hat h)^{-1}|\mathbf{r}\rangle$, at a few complex energies
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