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

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• 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. Keywords: computational scaling; grid computing; molecule–metal interactions; periodic density functional theory

• -coupling approaches. One of them is the single-to-all (STA) approach which leads to a significantly reduced computational scaling for large systems [39][40]. Indeed, only the two-mode potential coupling terms involving active modes (NÃ) with themselves or with inactive ones (NĨ) are used and thus the