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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2011
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3190614/ https://www.ncbi.nlm.nih.gov/pubmed/22003450 http://dx.doi.org/10.3762/bjnano.2.48 |