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27 October 2003 Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices
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Abstract
Density Functional theory calculations combined with non-equilibrium Green's function technique have been used to compute electronic transport in organic molecules. In our approach the system Hamiltonian is obtained by means of a self-consistent density-functional tight-binding (DFTB) method. This approach allows a first- principle treatment of systems comprising a large number of atoms. The implementation of the non-equilibrium Green's function technique on the DFTB code allows us to perform computations of the electronic transport properties of organic and inorganic molecular-scale devices. The non-equilibrium Green's functions are used to compute the electronic density self-consistently with the the open-boundary conditions naturally encountered in transport problems and the boundary conditions imposed by the potentials at the contacts. The Hartree potential of the density-functional Hamiltonian is obtained by solving the three-dimensional Poisson's equation involving the non-equilibrium charge density.
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Alessandro Pecchia, Luca Latessa, Aldo Di Carlo, and Paolo Lugli "Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices", Proc. SPIE 5219, Nanotubes and Nanowires, (27 October 2003); https://doi.org/10.1117/12.507121
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