Electronic and Thermal transport

See the following link for an Introduction to Molecular Electronics from the ADMOL 2004 Conference in MPIPKS- Dresden, Germany.

For the recent formalism developments of TDDFT for molecular devices as an ongoing collaboration between different nodes within the NANOQUANTA network of excellence see: Time-dependent quantum transport: a practical scheme using density functional theory by S. Kurth, G. Stefanucci, C.-O. Almbladh, A. Rubio and E.K.U. Gross; and the following contribution to a book on TDDFT being edited by Miguel Marques, Fernando Nogueira, Angel Rubio, Kieron Burke, E.K.U. Gross, TDDFT_transport (PDF file, 187.32 Kb).

• Calculated IR and Raman activities of C and BN nanotubes (see the nanostructures and nanotubes section) and the presentation of those results in the Kirchberg conferences of 2004 and 2003.

• Review work on the phonon spectra of graphite.

• Development of a new TD technique to deal with resonant Raman scattering as well as non-resonant one (treating both eelctron and ion dynamics).

• Calculations of electronic transport properties of functionalized carbon nanotubes for the detection of toxic gases.