[gpaw-users] Local Green's functions from GPAW for MND calculation?

[Toma Susi]

Greetings,

I had the pleasure of meeting Jan Rusz from Uppsala recently, and heard of a nice implementation of the dynamical core-hole screening of Mahan, Nozieres and De Dominicis that he has been using. The calculations make use of initial and final state local Green’s functions:

	G_lms,l'm's'(E) = \sum_kn <lms|kn><kn|l'm's'> / (E_k - E - i*eps)

To my understanding of these things, it does sound this is designed with plane-wave codes in mind. Jan has written a small code for WIEN2k for calculating these, and there exists a MATLAB script from VASP outputs. The real computational task is apparently getting the converged final state for each atom of interest.

Since I know GPAW is rather nice for final state calculations, I was wondering if it would be possible to get the right kind of output from GPAW? Jan thinks we need the code to be able to provide <kn|lms> projections from the Bloch states, but perhaps something equivalent would be available in GPAW? However, I wouldn’t want to use the PW mode, since the main interest would be to calculate rather extended defects.

Either a quick “no, cannot be done” or a “yes, trivial to implement, let me help” answer would be ideal! :-)

Many thanks,
Toma

Dr. Toma Susi
FWF Lise Meitner fellow
University of Vienna, Austria

http://mostlyphysics.wordpress.com <http://mostlyphysics.wordpress.com/>

"Love is the only emotion that enhances our intelligence." 
	-Humberto Maturana

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20150225/8e95b0e0/attachment.html>