Related papers: Atomistic modeling of dynamical quantum transport
We find an exact expression for the current ($I$) that flows via a tagged bond from a site ("dot") whose potential ($u$) is varied in time. We show that the analysis reduces to that of calculating time dependent probabilities, as in the…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
In this paper, we develop a nonequilibrium theory for transient electron transport dynamics in nanostructures based on the Feynman-Vernon influence functional approach. We extend our previous work on the exact master equation describing the…
In this paper, we study the emergence of a Landauer transport regime from the quantum-mechanical dynamics of free electrons in a disordered tight-binding chain, which is coupled to finite leads with open boundaries. Both partitioned and…
We use an adiabatic approximation in terms of instantaneous resonances to study the steady-state and time-dependent transport properties of interacting electrons in biased resonant tunneling heterostructures. This approach leads, in a…
Consider a three dimensional system which looks like a cross-connected pipe system, i.e. a small sample coupled to a finite number of leads. We investigate the current running through this system, in the linear response regime, when we…
We analyze quantum transport of charged fermionic particles in the tight-binding lattice connecting two particle reservoirs (the leads). If the lead chemical potentials are different they create an electric field which tilts the lattice. We…
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger…
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…
In this work we study the role of bound electrons in quantum transport. The partition-free approach by Cini is combined with time-dependent density functional theory (TDDFT) to calculate total currents and densities in interacting systems.…
The late-time dynamics of quantum many-body systems is organized in distinct dynamical universality classes, characterized by their conservation laws and thus by their emergent hydrodynamic transport. Here, we study transport in the…
We use the equations of motion of non-interacting electrons in a one-dimensional system to numerically study different aspects of charge pumping. We study the effects of the pumping frequency, amplitude, band filling and finite bias on the…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
In this work we put forward an exact one-particle framework to study nano-scale Josephson junctions out of equilibrium and propose a propagation scheme to calculate the time-dependent current in response to an external applied bias. Using a…
We investigate transient dynamic response of an Anderson impurity quantum dot to a family of ramp-up driving voltage applied to the single coupling lead. Transient current is calculated based on a hierarchical equations of motion formalism…
We investigate the nonstationary electronic transport in noninteracting nanostructures driven by a finite bias and time-dependent signals applied at their contacts to the leads. The systems are modelled by a tight-binding Hamiltonian and…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however,…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…