kkr-LDA-SIC

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

Karim

[Re:01] kkr-LDA-SIC

Posted on : April 16, 2016 (Sat) 18:19:42

by Administrator

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.