Question on self-interaction correction
Posted: Tue Feb 04, 2014 5:22 am
Dear All,
I would like to ask if it's possible to perform a calculation with self-interaction corrected energies? If it is, how may I do so? My guess is that we initialize the spin polarization variables such as nsppol, nspden, spinat and nspinor together with the commonly know lsda-sic functionals such ixc=-009 (Perdew Zunger),-017 (von Barth Hedin) etc. and the energies obtained would be self-interaction corrected. Is this the way to go about it? Thanks.
I would like to ask if it's possible to perform a calculation with self-interaction corrected energies? If it is, how may I do so? My guess is that we initialize the spin polarization variables such as nsppol, nspden, spinat and nspinor together with the commonly know lsda-sic functionals such ixc=-009 (Perdew Zunger),-017 (von Barth Hedin) etc. and the energies obtained would be self-interaction corrected. Is this the way to go about it? Thanks.