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Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces (2011)
Journal Article
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). doi:10.3762/bjnano.2.48. ISSN 2190-4286

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... Read More