[Pw_forum] Computing zero point energies for adsorbates

[weitzner at psu.edu]

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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