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

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
Main Authors: David M. Benoit, Bruno Madebene, Inga Ulusoy, Luis Mancera, Yohann Scribano, Sergey Chulkov
Format: Article
Language:English
Published: Beilstein-Institut 2011-08-01
Series:Beilstein Journal of Nanotechnology
Subjects:
computational scaling
grid computing
molecule–metal interactions
periodic density functional theory
vibrational theory
Online Access:https://doi.org/10.3762/bjnano.2.48

Internet

https://doi.org/10.3762/bjnano.2.48

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