Related papers: Time-dependent density functional theory for quant…
We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An…
We explore the prospects to control by use of time-dependent fields quantum transport phenomena in nanoscale systems. In particular, we study for driven conductors the electron current and its noise properties. We review recent…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Optical techniques have been employed to coherently control the quantum transport through nanojunctions. Conventional works on optical control of quantum transport usually applied a tailored electrical pulses to perform specific tasks. In…
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.…
We present dynamical transport calculations based on a tight-binding approximation to adiabatic time-dependent density functional theory (TD-DFTB). The reduced device density matrix is propagated through the Liouville-von Neumann equation.…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
This paper establishes the applicability of density functional theory methods to quantum computing systems. We show that ground-state and time-dependent density functional theory can be applied to quantum computing systems by proving the…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Real-time computation of time-dependent quantum mechanical problems are presented for nuclear many-body problems. Quantum tunneling in nuclear fusion at low energy is described using a time-dependent wave packet. A real-time method of…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
In the time-dependent simulation of pure states dealing with transport in open quantum systems, the initial state is located outside of the active region of interest. Using the superposition principle and the analytical knowledge of the…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…