A time-dependent momentum-space density functional theoretical approach for electron transport dynamics in molecular devicesZhongyuan Zhou and Shih-I Chu
Department of Chemistry, University of Kansas - Lawrence, KS 66045, USA
received 18 April 2009; accepted in final form 24 September 2009; published October 2009
published online 27 October 2009
We propose a time-dependent density functional theoretical (TDDFT) approach in momentum space for the study of electron transport in molecular devices under arbitrary biases. The basic equation of motion, which is a time-dependent integrodifferential equation obtained by Fourier transform of the time-dependent Kohn-Sham equation in spatial coordinate space, is formally exact and includes all the effects and information of the electron transport in the molecular devices. The electron wave function is calculated by solving this equation in a finite -space volume. This approach is free of self-energy function and memory term related to the electrodes in the space and beyond the wide-band limit (WBL). The feasibility and power of the approach are demonstrated by the calculation of current through one-dimensional systems.
73.63.-b - Electronic transport in nanoscale materials and structures.
85.65.+h - Molecular electronic devices.
71.15.Pd - Molecular dynamics calculations (Carr-Parrinello) and other numerical simulations.
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