Recent content by PascalM

Hi, yes i mean the correction of the one electron self-interaction. Sorry for that mad formulation! I found a paper (Physical Review B 67, 153106 (2003)) where the author wrote down the correction in terms of density matrices. But if I try to evaluate these formula for FLL DC (where I know the...

Hi there, I'm not sure if someone here can help me because the topic is quite specific. In LDA+U Calculation one have to substract the Double Counting from the DFT functional. There are two main possibilities to do this: 1.) Around Mean Field (AMF) 2.) Fully Localized Limit (FLL) I...