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...
Main Authors: | , , , , , |
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Format: | Article |
Language: | English |
Published: |
Beilstein-Institut
2011-08-01
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Series: | Beilstein Journal of Nanotechnology |
Subjects: | |
Online Access: | https://doi.org/10.3762/bjnano.2.48 |