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Martin Vérot
Transport through a molecular tunnel junction : Some Insights From a Multiconfigurational Point of View
Martin Vérot
We demonstrate how a few key parameters, extracted from wave-function based based methods (post Hartree-Fock) control the electron transport through a simple molecular system. The transport of molecules ranging from lowly correlated systems (H2 -like) to highly correlated ones (O2 -like) is investigated. For magnetic systems where several spin states are involved, we will show that both the energy spectrum and the wavefunction structure have an impact on the conductance observed. With this toy model, further properties (“spin-valve” behavior, Zeeman effect) can also be investigated to see the importance of the multiconfigurational description of such molecular filters.
