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

• structures methods or performance of the implemented algorithms. This capability is a necessity for the investigation of large systems as the many packages that implement efficient density functional theory (DFT) are still in development and change on a regular basis. Scalability of the vibrational approach

• also easily integrable, as they are based on delta functions. The limiting part of the calculation is the diagonalisation of an Ng × Ng matrix, where Ng is the number of grid points (which must be even in this approach). We use mathematical libraries (Lapack) to ensure the scalability of the approach