[Pw_forum] Computing zero point energies for adsorbates

[Nicola Marzari]

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