Related papers: Atomistic modeling of dynamical quantum transport
We present explicit kinetic equations for quantum transport through a general molecular quantum-dot, accounting for all contributions up to 4th order perturbation theory in the tunneling Hamiltonian and the complete molecular density…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-Matrix level as well as…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
We propose a setup in which Andreev-like reflections predicted for 1D transport systems could be observed time-dependently using cold atoms in a 1D optical lattice. Using time-dependent Density Matrix Renormalisation Group methods we…
In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of the conversion of excitation energy into free charge…
We introduce a scheme based on adiabatic passage that allows for long-range quantum communication through tight-binding chain with always-on interaction. By adiabatically varying the external gate voltage applied on the system, the electron…
We study the dynamical transport in weakly coupled superlattices in the presence of intense radiation in the THz regime. We derive a general model for the time dependent tunneling current within the Keldysh nonequilibrium-Green-function…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
It is known that high intensity fields are usually required to implement shortcuts to adiabaticity via Transitionless Quantum Driving (TQD). Here, we show that this requirement can be relaxed by exploiting the gauge freedom of generalized…
We present a model for conductivity and energy diffusion in a linear chain described by a quadratic Hamiltonian with Gaussian noise. We show that when the correlation matrix is diagonal, the noise-averaged Liouville-von Neumann equation…
We study the differential conductance, spectral density and magnetization, for a quantum dot coupled to two conducting leads as a function of bias voltage, magnetic field and temperature. The system is modeled with the Anderson model solved…
Time-dependent nonequilibrium Green's functions are used to study electron transport properties in a device consisting of two linear chain leads and a time-dependent interleads coupling that is switched on non-adiabatically. We derive a…
The so called Driven Liouville-von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a time-dependent current in a grand-canonical framework. This approach introduces a damping…
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation…
We solve analytically the Kadanoff-Baym equations for a noninteracting junction connected to an arbitrary number of noninteracting wide-band terminals. The initial equilibrium state is properly described by the addition of an imaginary…
Quantum devices featuring mid-circuit measurement and reset capabilities, such as quantum computers and dual-species Rydberg quantum simulators, enable the realization of quantum cellular automata. These systems evolve in discrete time…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…
We study the transport property of diffusion in a finite translationally invariant quantum subsystem described by a tight-binding Hamiltonian with a single energy band and interacting with its environment by a coupling in terms of…
Consider a bunch of interacting electrons confined in a quantum dot. The later is suddenly coupled to semi-infinite biased leads at an initial instant $t=0$. We identify the dominant contribution to the ergodic current in the off-resonant…