2011/02/09 by Tonatiuh Rangel, T. Rangel, A. Ferretti +8
Chemistry · Engineering · Mathematics · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Classical mechanics #Condensed matter physics #Conductance #Density functional theory #Diagonal #Eigenvalues and eigenvectors #Electron #Electronic correlation #GW approximation #Mathematics #Molecular Junctions and Nanostructures #Nanowire Synthesis and Applications #Perturbation (astronomy) #Perturbation theory (quantum mechanics) #Physics #Quantum and electron transport phenomena #Quantum electrodynamics #Quantum mechanics #Quasiparticle #Self-energy #Statistical physics #Theoretical physics #Wave function #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.84.045426
arxiv created 2011/02/09 · openalex publication_date 2011/02/09 · arxiv updated 2015/05/27 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues, which is the standard procedure for quasiparticle calculations within MBPT, is found not to affect noticeably the zero-bias conductance. To reduce it and so improve the agreement with the experiments, the wavefunctions also need to be updated by including the non-diagonal elements of the self-energy operator.