[Pw_forum] Computing zero point energies for adsorbates

[Ian Shuttleworth]

Hi Stephen

I recently used the small displacement method to calculate the ZPE of
adsorbed molecules:

I. G. Shuttleworth, *Applied Surface Science **378 *(2016) 286-292

DOI: 10.1016/j.apsusc.2016.03.173


It was implemented using QE and Dario Alfe's PHON package - ref [23] in the
above paper.


Hope this helps,


Ian

On Wed, May 24, 2017 at 8:24 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
>
> 1) try with a small system (one molecule, CO or H20) on
> some inexpensive metal (e.g. Al) - 3 layers, small surface
> cell
>
> 2) calculate phonons as you do with QE, following some tutorials
>
> 3) compare with what you get by moving the molecular atoms by hand,
> and diagonalizing that sub-dynamical matrix
>
> 4) try with and without a vdW functional
>
> 5) look at Ismaila's 2007 JACS
>
>                         nicola
>
>
>
> On 24/05/2017 18:28, weitzner at psu.edu wrote:
> > Dear QE experts,
> >
> > I am interested in calculating adsorption energies of atoms and
> > molecules on noble metal surfaces as a simple exercise, but I am
> > uncertain about the logistics of how to efficiently and accurately
> > compute the zero point energies of adsorbed species on a slab using
> > DFPT. I understand how the zero point energy is computed and how to
> > account for its effects in the adsorption energy, but I am admittedly
> > not very knowledgable about the subtleties of performing phonon
> > calculations for surfaces.
> >
> > I was wondering if somebody could provide some suggestions or kindly
> > point me to some references for how to go about performing these kinds
> > of surface phonon calculations for looking at adsorption phenomena?
> >
> > Any assistance would be greatly appreciated. Thanks for your time.
> >
> > Best regards,
> > Stephen
> >
> > ––
> > Stephen Weitzner
> > PhD Candidate
> > Department of Materials Science and Engineering
> > N-234 Millennium Science Complex
> > The Pennsylvania State University
> > University Park, PA 16802
> >
> >
> >
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> >
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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