Let’s assume that a crystal has been calculated by Hartree–Fock (HF) method (or DFT one), i.d., so to speak, the "first characteristics", which are eigenvalues and eigenvectors, as well as Fock matrix on a final step of iteration, have been done. Using these "first characteristics", can I obtain the electrical conductivity tensor (ECT)?
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$\begingroup$ +1 But I've narrowed down your question to just one rather than three, since we have a "one question per post" policy. You can ask the other two questions separately if you'd like, and feel free to provide a link to this question for context, though you might want to wait until you get an answer to the first question! $\endgroup$– Nike DattaniJun 14, 2022 at 15:15
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5$\begingroup$ In a rush but both Kubo-Greenwood approaches (e.g. arxiv.org/abs/2201.12290) and Boltzmann Transport equation (e.g. aip.scitation.org/doi/10.1063/1.4986398) have been used $\endgroup$– Ian BushJun 14, 2022 at 15:34
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$\begingroup$ Since there's basically an answer in the comment, I've added this question to this list. $\endgroup$– Nike DattaniDec 31, 2022 at 3:12
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The comment by Ian Bush:
"In a rush but both Kubo-Greenwood approaches (e.g. arxiv.org/abs/2201.12290) and Boltzmann Transport equation (e.g. aip.scitation.org/doi/10.1063/1.4986398) have been used"
got 5 upvotes and there's been no request for further clarification, so I'm moving this out of the unanswered queue, but keeping it open so that it remains to get the opportunity of getting a more detailed answer.