Replies : 1 Last Post : August 04, 2022 (Thu) 00:33:35
561
kkr-sic and exchange parameters Jij
Posted on : May 27, 2022 (Fri) 23:06:38
by Ze-Li Xu
Dear all,
Is it possible to do self-interaction correction(SIC)in AkaiKKR code? If yes, could you please tell me how to proceed? In addition, is it possible to calculate the exchange parameters Jij in the open version? Thanks a lot.
with best regards
567
[Re:01] kkr-sic and exchange parameters Jij
Posted on : August 04, 2022 (Thu) 00:33:35
by Jerry Lee
The self-interaction correction(SIC) has been implemented in the HUTSEPOT KKR code, see
Magnetic and Electronic Properties of Complex Oxides from First‐Principles.
Phys. Status Solidi B. doi:10.1002/pssb.201900671
and
refer to: https://hutsepot.jku.at/
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