About orbital decomposition after downfolding
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Diego López
Jun 30, 2024, 4:19:13 PMJun 30
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Dear TB2J users,
Is it possible to have the orbital decomposed exchange file as an output of TB2J_downfold.py? I just obtain an exchange.out file after downfolding and it would be nice to have the orbital decomposition. Thank you in advanced.
Xu He
Jul 1, 2024, 2:41:05 PMJul 1
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Hello,
This is not implemented. In principle it is doable. But the downfolding is a very crude approximation. I am not sure if analyzing the result to such details is still meaningful.
Best regards,
HeXu
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