Ab-initio Non-Equilibrium Green’s Function Formalism for Calculating Electron Transport in Molecular Devices

2006 ◽  
pp. 117-151 ◽  
Author(s):  
K. Stokbro ◽  
J. Taylor ◽  
M. Brandbyge ◽  
H. Guo
Keyword(s):  
Electron Transport ◽  
Ab Initio ◽  
Green’S Function ◽  
Green's Function ◽  
Molecular Devices ◽  
Function Formalism ◽  
Non Equilibrium Green’S Function ◽  
Green's Function Formalism ◽  
Non Equilibrium

scholarly journals Correlated electron transport in molecular junctions

2017 ◽  
Author(s):  
K.S. Thygesen ◽  
A. Rubio
Keyword(s):  
Electron Transport ◽  
Green’S Function ◽  
Green's Function ◽  
Molecular Junctions ◽  
Basis Set ◽  
Correlated Electron ◽  
Function Formalism ◽  
Non Equilibrium Green’S Function ◽  
Green's Function Formalism ◽  
Non Equilibrium

This article focuses on correlated electron transport in molecular junctions. More specifically, it considers how electronic correlation effects can be included in transport calculations using many-body perturbation theory within the Keldysh non-equilibrium Green’s function formalism. The article uses the GW self-energy method (G denotes the Green’s function and W is the screened interaction) which has been successfully applied to describe quasi-particle excitations in periodic solids. It begins by formulating the quantum-transport problem and introducing the non-equilibrium Green’s function formalism. It then derives an expression for the current within the NEGF formalism that holds for interactions in the central region. It also combines the GW scheme with a Wannier function basis set to study electron transport through two prototypical junctions: a benzene molecule coupled to featureless leads and a hydrogen molecule between two semi-infinite platinum chains. The results are analyzed using a generic two-level model of a molecular junction.

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