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- W2589979206 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." @default.
- W2589979206 created "2017-03-03" @default.
- W2589979206 creator A5006805003 @default.
- W2589979206 creator A5031571281 @default.
- W2589979206 date "2017-02-22" @default.
- W2589979206 modified "2023-09-30" @default.
- W2589979206 title "Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold" @default.
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