[Pw_forum] Projected density of state onto isolated molecular orbital

[xiaochuan Ge]

Dear Guido,

Thanks for the implementation, this is a very useful feature. I am also
wondering that, apart from the atomic and molecular orbitals, at this stage
is there any way to do the projection onto hybrid orbitals?

===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================

On 29 January 2015 at 04:24, Guido Fratesi <fratesi at mater.unimib.it> wrote:

> Dear Juan Yin,
> we were implementing such a postprocessing tool based on the
> atomic_proj.xml files generated by projwfc.x.
> Now the code with an example is available to the community in the SVN
> version of quantum espresso which you can get as usual from
> http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
> See PP/examples/MolDos_example/ therein.
> Hope this helps,
> Guido
>
> On 15/01/2015 13:27, Jun Yin wrote:
> > Dear all,
> >
> > For combined system, for example, single molecular is absorbed on
> > semiconductor surface, I know we can get projected atomic wavefunctions
> > using projwfc.x, but how to get the projected density of state onto the
> > single molecular orbital (∑|<ϕjk|ψik>|2δ(E-Eik))?
> >
> >
> > --
> > Jun Yin
> > Nanyang Technological University
> > Physics and Applied Physics
> > SPMS-03-25, 21 Nanyang Link
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
> Phone: +39 02 503 17348
> email: guido.fratesi at unimi.it
> web:   https://sites.google.com/site/guidofratesi/
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