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

Benoit, David M; Madebene, Bruno; Ulusoy, Inga; Mancera, Luis; Scribano, Yohann; Chulkov, Sergey

Authors

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry

Bruno Madebene

Inga Ulusoy

Luis Mancera

Yohann Scribano

Sergey Chulkov



Abstract

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. © 2011 Benoit et al.

Journal Article Type Article
Publication Date Aug 10, 2011
Journal BEILSTEIN JOURNAL OF NANOTECHNOLOGY
Electronic ISSN 2190-4286
Publisher Beilstein-Institut
Peer Reviewed Peer Reviewed
Volume 2
Issue 1
Pages 427-447
APA6 Citation Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48
DOI https://doi.org/10.3762/bjnano.2.48
Keywords Electrical and Electronic Engineering; General Physics and Astronomy; General Materials Science
Publisher URL https://www.beilstein-journals.org/bjnano/articles/2/48
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