Single and double valence configuration interactions for recovering the exponential decay law while tunneling through a molecular wire

Mathilde Portais 1 Mohamed Hliwa 2 Christian Joachim 1
1 CEMES-GNS - Groupe NanoSciences
CEMES - Centre d'élaboration de matériaux et d'études structurales
Abstract : The exponential decay of the electronic transmission through a molecular wire with its length is calculated using a configuration interaction elastic scattering quantum chemistry (CI-ESQC) theory [1, 2]. In the HOMO–LUMO gap and in a one-electron approximation, this decay is exponential since the scattering matrix comes from a product of spatial propagators along the wire. In a valence SD–CI (single and double-configurations interaction) description, such a product does not exist. An effective one was numerically obtained from the CI-ESQC scattering matrix. Fluctuations over the effective CI-exponential decay come from the truncation of the full CI basis set and also from many-body exchange-correlation effects along the molecular wire.
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Mathilde Portais, Mohamed Hliwa, Christian Joachim. Single and double valence configuration interactions for recovering the exponential decay law while tunneling through a molecular wire. Nanotechnology, Institute of Physics, 2016, 27 (3), pp.034002. ⟨10.1088/0957-4484/27/3/034002⟩. ⟨hal-01712773⟩

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