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A time-dependent momentum-space density functional theoretical approach for electron transport dynamics in molecular devices
Chu, Shih-I Zhou, Zhongyuan
Chu, Shih-I
Zhou, Zhongyuan
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Abstract
We propose a time-dependent density functional theoretical (TDDFT) approach in momentum (\mathcal{P} ) 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 (\mathcal{R} ) 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 \mathcal{P} -space volume. This approach is free of self-energy function and memory term related to the electrodes in the \mathcal{R} 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.
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This is the published version, also available here: http://dx.doi.org/10.1209/0295-5075/88/17008.
Date
2009-10-27
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European Physical Society
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Zhongyuan Zhou and Shih-I Chu 2009 EPL 88 17008. "A time-dependent momentum-space density functional theoretical approach for electron transport dynamics in molecular devices." http://dx.doi.org/doi:10.1209/0295-5075/88/17008.