Related papers: Atomistic modeling of dynamical quantum transport
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
We present a comprehensive theoretical investigation on the dynamic electronic response of a noninteracting quantum dot system to various forms of time-dependent voltage applied to the single contact lead. Numerical simulations are carried…
We present a method for investigating the steady-state transport properties of one-dimensional correlated quantum systems. Using a procedure based on our analysis of finite-size effects in a related classical model (LC line) we show that…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
We investigate the transient effects occurring in a molecular quantum dot described by an Anderson-Holstein Hamiltonian which is instantly coupled to two fermionic leads biased by a finite voltage. In the limit of weak electron-phonon…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF)…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
Quantum transport of charge or energy in networks with discrete sites is central to diverse quantum technologies, from molecular electronics to light harvesting and quantum opto-mechanical metamaterials. A one dimensional network can be…
We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead, in time-dependent density functional theory. Based on this system, we develop a…
We calculate the two-time current correlation function using the experimental data of the current-time characteristics of the Gas-DNA-decorated carbon nanotube field effect transistor. The pattern of the correlation function is a measure of…
We develop a theoretical approach to study the transient dynamics and the time-dependent statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling. For this purpose we adapt a recently introduced…
We investigate multiple photon-assisted Landau-Zener (LZ) transitions in a hybrid circuit quantum electrodynamics device in which each of two interacting transmission-line resonators is coupled to a qubit, and the qubits are driven by…
Starting from a general $N$-band Hamiltonian with weak spatial and temporal variations, we derive a low energy effective theory for transport within one or several overlapping bands. To this end, we use the Wigner representation that allows…
We investigate electron transport in one dimension from the quantum-acoustic perspective, where the coherent-state representation of lattice vibrations results in a time-dependent deformation potential whose rate is set by the sound speed,…
We calculate the time-dependent non-linear transport current through an interacting quantum dot in the single-electron tunneling regime (SET). We show that an additional dc current is generated by the electron-electron interaction by…
Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a model system we consider a non-interacting resonant level uniformly coupled to a…