Hi all, I was wondering if turboEELS or some other aspect of TDDFT generalised to extended systems can calculate the off-diagonal elements of the dielectric tensor, for instance epsilon_xy? The reason I am interested in the off-diagonal components is for the calculation of the Magneto-Optical Kerr rotation angle which is proportional to this quantity. If it does not, is this a straight forward extension that could be done or is there some inherent limitation? I see that it is possible to calculate these components with epsilon.x using the 'offdiag' flag. For cubic systems the off-diagonal elements are probably zero but in the presence of spin-orbit coupling for a magnetic material like bcc iron it could be possible to calculate given that turboEELS has nicely been extended to metals and can deal with spin-orbit coupling?
Best regards, Dr. Gunnar Palsson Researcher Department of Physics and Astronomy Uppsala University Sweden _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
