Accurate and reproducible experimental measurements of quantum transport properties of single molecules have been recently reported. The experiments have revealed a wealth of interesting physical transport phenomena such as Coulomb blockade, Kondo effects, negative differential resistance, vibronic effects and local heating, as well as switching and hysteresis. The understanding of the fundamental mechanisms of quantum transport in single molecule junctions as well as the interpretation of these experimental observations requires the development of theoretical methods for the description of non-equilibrium interacting many-body systems at the molecular scale.
Recent theoretical work have provided a qualitative understanding of certain aspects of single molecule conductance and, in some cases, even quantitative agreement with experimental results was achieved. More often, however, the deviations between experimental and
theoretical results are significant. There is currently no consensus on the source of this deviations. Besides the fact that the molecule-electrode interface is difficult to control and characterize experimentally, available practical theoretical approaches do not include all important transport mechanisms in realistic simulations. Debated issues in the theory comprise the use of (ground state) DFT in most calculations, the approximate treatment (or negligence) of electron correlation and electron-vibrational coupling, as well as some other aspects of the many-body
non-equilibrium physics. Furthermore, questions involving molecular geometry and its evolution during transport also remain largely unsolved. The workshop will address these unsolved issues and other challenges in the theoretical description of quantum transport in nanoscale molecular systems.