Time-Dependent Simulation of Conduction through a Molecule

We present a method for performing time-dependent simulations of electron conduction through molecules. The method is based on the time-dependent Schrodinger equation recast as a matrix equation using a basis of non-orthogonal local orbitals. We present the basic theory and show the results of a simulation of conduction through benzene 1,4-dithiolate. A comparison with experimental data and with the results of the Green's function scattering theory of the conductivity of a molecule is made.

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