[Pw_forum] add or subtract electron

[ali kazempour]

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


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090805/cbb206f4/attachment.htm