The ABINIT Users Mailing List ( CLOSED )

[Rolf Öttking <rolf.oettking@etit.tu-chemnitz.de>]

Hello Fabian,

> The options prtpol and prtvxc are meaningless in the context of GW  
> calculations.
> The GW self-energy is non-local and dynamic, so it is not a simple  
> function of the position, like v_xc or v_KS.
>
> The code outputs GW-corrected band structure. Does it fit your needs?

Unfortunatley, not quite. In Phys. Rev. Lett. 100, 186401, it says:
... In order to compute the QP corrections to the BOs, the many-body  
effects on Delta V also need to be investigated. This is done by  
comparing the electronic density and the resulting Delta V calculated  
within DFT and QSGW...

Would this eventually mean that one computes the electron density in  
both cases (GW in self-consistency (with QPS), like in the tutorial  
GW1, chapter 10) and then simply applies Maxwell's equations?

Beste regards

Rolf




> On 09/22/2009 01:09 PM, Rolf Oettking wrote:
> > Hello
> >
> > I have a problem in deriving the total or any other potential in GW
> > approximation.
> > Going along the lines of the tutorial in tgw1_9.in and adding
> > prtpot 1 and
> > prtvxc 1,
> > the potentials are printed out correctly in the first and second calculation
> > steps but not in the fourth (or third).
> >
> > So, the question is: how would one get the "GW-corrected" potentials
> >
> > With best regards
> >
> > Rolf Oettking