[Octopus-users] question on SIC_PZ
Chaitanya Das P
pemmaras at tcd.ie
Tue Jul 11 18:00:06 WEST 2006
Dear Octopus Users/Developers,
I have a couple of quick questions regarding the
implementation of the Perdew-Zunger Self Interaction Correction in Octopus.
Is a localizing transformation applied to the Kohn-Sham Orbitals before the
Self Interaction potential is calculated? If so, what is the particular
transformation that is used (Boys, Edmiston-Rudenberg etc ...) and where is
Thanks a million!
Chaitanya Das Pemmaraju,
PostGraduate Research Student,
Trinity College, Dublin-2,
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