[Pw_forum] dos
Jonas Baltrusaitis
jasius_1 at yahoo.com
Fri May 8 17:46:51 CEST 2009
Great paper. This is what I was inquiring earlier about summing up PDOS for specific elements (or orbitals in specific element, for that matter). So now I am confused: all previous posts convinced me that summing up PDOS for certain atoms is not the way to go, and in this paper that's exactly what has been done.
Or am I missing something?
Jonas Baltrusaitis
university of Iowa
--- On Fri, 5/8/09, Davide Ceresoli <ceresoli at MIT.EDU> wrote:
> From: Davide Ceresoli <ceresoli at MIT.EDU>
> Subject: Re: [Pw_forum] dos
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, May 8, 2009, 8:38 AM
> yaldaa kh wrote:
> >
> > dear all
> > after such considerable discussion my problem to
> project dos to
> > molecular (not atomic) orbital (specially antibonding
> ) has not solved.
> > Please anyone explain to me.
> > thanks
> > yalda
> >
> >
> Dear Yalda,
> you can have a look at this paper:
>
> Vibrational recognition of adsorption sites for CO on
> platinum-and
> platinum-ruthenium surfaces
> Dabo I., Wieckowski A., Marzari N.
> Journal of the American Chemical Society 129, 11045-11052
> (2007)
>
> DOI: http://dx.doi.org/10.1021/ja067944u
>
> HTH.
>
> Davide
>
>
> --
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