[gpaw-users] getting the spectral function using gpaw

[Thomas Olsen]

Hi Mostafa



What exactly do you need it for? You should note that the Hilbert transform used in the response code involves the two-particle spectral function. Is that what you want? It is very closely related to the imaginary part of the dielectric function, which is the quantity typically calculated.



Alternatively. you might want the one-particle spectral function, which is essentailly given by the Kohn-Sham density of states. The spatially resolved quantity A(r, r', \omega) can be constructed from the KS orbitals.



/Thomas





________________________________
Fra: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] på vegne af mostafa abasifard [m.abasifard at gmail.com]
Sendt: 4. marts 2015 13:26
Til: gpaw-users at listserv.fysik.dtu.dk
Emne: [gpaw-users] getting the spectral function using gpaw

Dear GPAW-users,

I would like to calculate the spectral function (S(q,w)) of a system, can I directly get that using GPAW?
I know GPAW evaluates spectral function to calculate Hilbert transform afterwards, but I don't know how to extract and save the S(q,w).

Best regards
Mostafa Abasifard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20150304/3e1a2d24/attachment.html>