Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold

2017/01/29 by Andrea Droghetti, Ivan Rungger · 1 citation
Chemistry · Engineering · Physics and Astronomy · #Anderson impurity model #Chemistry #Condensed matter physics #Conductance #Impurity #Kondo effect #Materials science #Molecular Junctions and Nanostructures #Molecular physics #Molecule #Non-equilibrium thermodynamics #Physics #Quantum #Quantum and electron transport phenomena #Quantum mechanics #Quantum tunnelling #Surface and Thin Film Phenomena #Transmission (telecommunications) #Transmission coefficient #cond-mat.mes-hall

paper · pdf · doi:10.1103/physrevb.95.085131

in press, Phys. Rev. B (2017)

arxiv created 2017/01/29 · openalex publication_date 2017/02/22 · arxiv updated 2017/04/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of density functional theory and nonequilibrium Green's functions calculations. The Anderson impurity model is then solved by continuous-time quantum Monte Carlo. The developed formalism allows us to separate the different contributions to the transport, including coherent or noncoherent transport channels, and also the quantum interference between impurity and background transmission. We apply the method to a scanning tunneling microscope setup for the 1,3,5-triphenyl-6-oxoverdazyl (TOV) stable radical molecule adsorbed on gold. The TOV molecule has one unpaired electron, which when brought in contact with metal electrodes behaves like a prototypical single Anderson impurity. We evaluate the Kondo temperature, the finite-temperature spectral function, and transport properties, finding good agreement with published experimental results.

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• Plane-wave many-body corrections to the conductance in bulk tunnel junctions