title: Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces.
abstract: 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.
authors: Nachwuchsgruppe Theorie - SFB 569, Albert-Einstein-Allee 11, University of Ulm, D-89081 Ulm, Germany.
authors: David M
authors: DM
authors: Benoit
authors: Bruno
authors: B
authors: Madebene
authors: Inga
authors: I
authors: Ulusoy
authors: Luis
authors: L
authors: Mancera
authors: Yohann
authors: Y
authors: Scribano
authors: Sergey
authors: S
authors: Chulkov