DMFT in spin-orbit coupling system

Total energy, geometry optimization, DFT+U, spin....

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pipidog
Posts: 19
Joined: Wed Apr 15, 2015 1:05 am

DMFT in spin-orbit coupling system

Post by pipidog » Fri Feb 17, 2017 4:25 am

Hello,

I'm dealing with a system where the electrons in the correlated orbital could be fractional,
e.g. 4f^6.5. If so, is Hubbard-I solver adequate to handle this problem? (I guess no).

Also, CTQMC solver seems not compatible with spin-orbit coupling case. Is there any possibility to
run DMFT-CTQMC in spin-orbit coupling systems?

Thanks,
Shu-Ting
UC Davis

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