Partitioning technique and transport across molecular interfaces: Many‐body effects | Zendy

Mujica Vladimiro | Zendy; Ratner Mark A. | Zendy; Goscinski Osvaldo | Zendy

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Partitioning technique and transport across molecular interfaces: Many‐body effects

Author(s) -

Mujica Vladimiro,

Ratner Mark A.,

Goscinski Osvaldo

Publication year - 2002

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.926

Subject(s) - coupling (piping) , bridge (graph theory) , quantum , electron transport chain , statistical physics , projection (relational algebra) , electrode , energy (signal processing) , chemical physics , physics , chemistry , materials science , computer science , quantum mechanics , algorithm , medicine , biochemistry , metallurgy

We review the theory of transport across molecular interfaces within the framework of the partitioning and inner projection techniques, developed by Per‐Olov Löwdin. Using a one‐particle approximation to the many‐body equation for the current in a system consisting of a molecular bridge and two electrodes, it is shown that the idea of partitioning can be used advantageously to define a self‐energy that contains the coupling of the molecule to the electrodes. Inner projections are then introduced as a systematic way of including electron correlation effects in the transport across molecular junctions. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

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