Description of electron transport dynamics in molecular devices: A time-dependent density functional theoretical approach in momentum space makes it simple

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dc.creatorZhou, Zhongyuan
dc.creatorChu, Shih-I
dc.date2009-02-09
dc.date.accessioned2026-07-07T12:39:31Z
dc.date.available2026-07-07T12:39:31Z
dc.descriptionWe propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic equation of motion is a time-dependent integrodifferential equation obtained by Fourier transform of the time-dependent Kohn-Sham (TDKS) equation in spatial coordinate (R) space. It is formally exact and includes all the effects and information of the electron transport in molecular devices. The electron wavefunction is calculated by solving this equation in a closed finite P-space volume. This approach is free of self-energy function and memory term and beyond the wide-band limit (WBL). The feasibility and power of the approach are demonstrated by the calculation of current through one-dimensional (1D) systems.
dc.description2 figures
dc.identifierhttps://arxiv.org/abs/0902.1489
dc.identifierhttp://arxiv.org/abs/0902.1489
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/219136
dc.subjectMesoscale and Nanoscale Physics
dc.subjectOther Condensed Matter
dc.titleDescription of electron transport dynamics in molecular devices: A time-dependent density functional theoretical approach in momentum space makes it simple
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