2005/02/16 by S. Kurth, Stefan Kurth, G. Stefanucci +6 · 7 citations
Engineering · Mathematics · Physics and Astronomy · #Atomic orbital #Boundary (topology) #Charge (physics) #Computer science #Coupling (piping) #Density functional theory #Dissipation #Electron #Materials science #Mathematical analysis #Mathematics #Molecular Junctions and Nanostructures #Open system (computing) #Physics #Quantum #Quantum and electron transport phenomena #Quantum mechanics #Scheme (mathematics) #Semiconductor materials and devices #Statistical physics #Transient (computer programming) #Work (physics) #cond-mat.other
paper · pdf · doi:10.1103/physrevb.72.035308
14 pages, 9 figures, one of which consist of two separate files
arxiv created 2005/02/16 · openalex publication_date 2005/07/06 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density functional theory. Within this approach all the response properties of a system are determined from the time propagation of the set of ``occupied'' Kohn-Sham orbitals under the influence of the external bias. This central idea is combined with an open-boundary description of the geometry of the system that is divided into three regions: left∕right leads and the device region (``real simulation region''). We have derived a general scheme to extract the set of initial states in the device region that will be propagated in time with proper transparent boundary-condition at the device∕lead interface. This is possible due to a new modified Crank-Nicholson algorithm that allows an efficient time-propagation of open quantum systems. We illustrate the method in one-dimensional model systems as a first step towards a full first-principles implementation. In particular we show how a stationary current develops in the system independent of the transient-current history upon application of the bias. The present work is ideally suited to study ac transport and photon-induced charge-injection. Although the implementation has been done assuming clamped ions, we discuss how it can be extended to include dissipation due to electron-phonon coupling through the combined simulation of the electron-ion dynamics as well as electron-electron correlations.