Groghetti, A*; Rungger, I (2017) Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold. Phys. Rev. B, 95 (8). 085131

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Abstract

We present a computational method to quantitatively describe the 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 non-equilibrium 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 non-coherent 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.

Item Type:	Article
Keywords:	STM, Quantum transport, correlated systems, molecules on surfaces, theoretical modelling, DFT
Subjects:	Quantum Phenomena Quantum Phenomena > Nanophysics
Divisions:	Quantum Science
Identification number/DOI:	10.1103/PhysRevB.95.085131
Last Modified:	02 Feb 2018 13:12
URI:	https://eprintspublications.npl.co.uk/id/eprint/7453