Replies : 1 Last Post : April 16, 2016 (Sat) 18:19:42
Posted on : April 15, 2016 (Fri) 01:41:11
by bakkari karim
Hello professor Akai
Please, for the treatment of the 4f-states in the calculations of the system formed by rare-earth and transition metal elements , is it possible to get the code akai with self-interaction correction , could you send me this version of code Akai-kkr-LDA-SIC
with best regards
Posted on : April 16, 2016 (Sat) 18:19:42
Unfortunately, SIC version of KKR is not public at the moment because it is not yet well founded. Also the code is modified day by day.
For f-states, neither the open core treatment nor treating it as valence states does not work perfectly. In our experience, treating it as valence is a little bit better than the open core treatment. The SIC works reasonably well, but currently no justification of using it is established.
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