Journal
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
Volume 2, Issue -, Pages 427-447Publisher
BEILSTEIN-INSTITUT
DOI: 10.3762/bjnano.2.48
Keywords
computational scaling; grid computing; molecule-metal interactions; periodic density functional theory; vibrational theory
Funding
- Deutsche Forschungsgemeinschaft (DFG) [SFB-569/TPN1]
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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.
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