[gpaw-users] gpaw-users Digest, Vol 34, Issue 5

[Silvio a Beccara]

Dear Thomas,

thank you very much for your suggestion. If I am not mistaken, I should use
the keyword raw=True in the calc.get_all_electron_ldos() method.

Could you also give me a hint on how to calculate Kohn-Sham operator matrix
elements for a given molecule?



Best regards

Silvio


Silvio a Beccara
FBK foundation
Via Sommarive, 18
Povo - TN
ITALY


2012/11/9 <gpaw-users-request at listserv.fysik.dtu.dk>

> Send gpaw-users mailing list submissions to
>         gpaw-users at listserv.fysik.dtu.dk
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> or, via email, send a message with subject or body 'help' to
>         gpaw-users-request at listserv.fysik.dtu.dk
>
> You can reach the person managing the list at
>         gpaw-users-owner at listserv.fysik.dtu.dk
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of gpaw-users digest..."
>
>
> Today's Topics:
>
>    1. Re: Overlap integrals (Thomas Olsen)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 09 Nov 2012 08:53:27 +0100
> From: Thomas Olsen <tolsen at fysik.dtu.dk>
> Subject: Re: [gpaw-users] Overlap integrals
> To: gpaw-users at listserv.fysik.dtu.dk
> Message-ID: <509CB677.4020200 at fysik.dtu.dk>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Silvio
>
> It sounds like yould need the density of states of the dimer projected
> onto the monomer.
>
> There is a method for all-electron projected density of states under
> Molecular density of states here:
>
> https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html?highlight=pdos
>
> The example is CO on a metal slab, but you can just replace the slab
> with the dimer and the CO molecule with the monomer:
>
> The method basically returns the norm squared of the matrix elements you
> want, but if you just want the matrix elements you can look up how it is
> done.
>
> /Thomas
>
> On 11/09/2012 08:27 AM, Silvio a Beccara wrote:
> > Dear users,
> >
> > I need to calculate overlap integrals between the molecular orbitals
> > of a monomer and the MO's of a dimer.
> > Is there a method in GPAW that allows to do so?
> >
> > I would also need to calculate the Kohn-Sham operator matrix elements,
> > i.e. <psi_i|H_ks|psi_j> for the dimer.
> >
> > Thanks and regards
> >
> >
> > Silvio a Beccara
> > FBK foundation
> > Via Sommarive, 18
> > Povo - TN
> > ITALY
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121109/cb9cc3d0/attachment-0001.html
>
> ------------------------------
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> End of gpaw-users Digest, Vol 34, Issue 5
> *****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121109/0ec3e922/attachment.html