Physics
Scientific paper
Jun 2008
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2008njph...10f5022p&link_type=abstract
New Journal of Physics, Volume 10, Issue 6, pp. 065022 (2008).
Physics
7
Scientific paper
We present a detailed description of the implementation of the non-equilibrium Green's function (NEGF) technique on the density-functional-based tight-binding (gDFTB) simulation tool. This approach can be used to compute electronic transport in organic and inorganic molecular-scale devices. The DFTB tight-binding formulation gives an efficient computational tool that is able to handle a large number of atoms. NEGFs are used to compute the electronic density self-consistently with the open-boundary conditions naturally encountered in quantum transport problems and the boundary conditions imposed by the potentials at the contacts. The efficient block-iterative algorithm used to compute the Green's functions is illustrated. The Hartree potential of the density-functional Hamiltonian is obtained by solving the three-dimensional Poisson equation. A scheme to treat geometrically complex boundary conditions is discussed, including the possibility of including multiterminal calculations.
Carlo Aldo Di
Pecchia Alessandro
Penazzi G.
Salvucci L.
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