Cococcioni M, de Gironcoli S Linear response approach to the calculation of the effective interaction parameters in the LDA+U method Phys. Rev. B *71*, 035105 (2005)
ali kazempour wrote: > Dear users > Does anyone knows that how possible is the computation of total energy > of a system with same total number of electron when we add a electron > to the orbital OR subtract electron from that orbital? I mean how we > put for example 1 additional electron to the orbital d. > I want this to compute U(hubbard) from > U=E(dn+1) + E(dn1)-2E(dn) > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
