Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach...

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Bibliographic Details
Published in:Beilstein journal of nanotechnology 2011-08, Vol.2 (1), p.427-447
Main Authors: Benoit, David M, Madebene, Bruno, Ulusoy, Inga, Mancera, Luis, Scribano, Yohann, Chulkov, Sergey
Format: Article
Language:English
Subjects:
computational scaling
Full Research Paper
grid computing
molecule–metal interactions
Nanoscience
Nanotechnology
periodic density functional theory
vibrational theory
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Summary:We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters.
ISSN:2190-4286
2190-4286
DOI:10.3762/bjnano.2.48