Time-dependent quantum transport: A practical scheme using density functional theory

Abstract

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.

14 pages, 9 figures, one of which consist of two separate files

References in corpus (21)

• Density functional method for nonequilibrium electron transport
• Time-dependent transport in interacting and non-interacting mesoscopic systems
• First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
• Excitonic effects in solids described by time-dependent density functional theory
• Time-Dependent Partition-Free Approach in Resonant Tunneling Systems
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Theory of local heating in nanoscale conductors
• Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
• Time-dependent quantum transport: an exact formulation based on TDDFT
• Current-Density Functional Theory of the Response of Solids
• Transport in nanoscale systems: the microcanonical versus grand-canonical picture
• High-bias stability of monatomic chains
• Time-dependent current density functional theory for the linear response of weakly disordered systems
• Current in open quantum systems
• Many-body diagrammatic expansion in a Kohn-Sham basis: implications for Time-Dependent Density Functional Theory of excited states
• Kinetic theory of quantum transport at the nanoscale
• Landauer Conductance without Two Chemical Potentials
• Local exchange-correlation vector potential with memory in Time-Dependent Density Functional Theory: the generalized hydrodynamics approach
• Lagrange multiplier based transport theory for quantum wires
• Maximum-entropy theory of steady-state quantum transport
• Conductance and polarization in quantum junctions

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