Related papers: Level occupation switching with density functional…
The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
A recently proposed density functional approach for steady-state transport through nanoscale systems (called i-DFT) is used to investigate junctions which are asymmetrically coupled to the leads and biased with asymmetric voltage drops. In…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
In this paper we analyze transport through a double dot system connected to two external leads. Imagining each dot possessing a single active level, we model the system through a generalization of the Anderson model. We argue that this…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Charge transport in amorphous semiconductors having spatially correlated exponential density of states (DOS) has been considered for the arbitrary behavior of the correlation function of random energies. Average carrier velocity is exactly…
Open-system density functional theory may be formulated in terms of ensemble averages arising from interaction with a bath. The system is allowed to exchange particles with the bath and the states in the ensemble average are those…
We study the steady-state properties as well as the relaxation dynamics of the nonequilibrium interacting resonant level model at finite temperatures. It constitutes the prototype model of a correlated charge fluctuating quantum dot. The…
The low temperature electrical conductance through correlated quantum dots provides a sensitive probe of the physics (e.g., of Fermi-liquid vs non-Fermi-liquid behavior) of such systems. Here, we investigate the role of level asymmetry…
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate…
We predict a new type of the negative-$U$ Anderson impurity formed in a triple quantum dot. The two dots of the system behave as a negative-$U$ impurity preferring zero or double electron occupancy rather than single occupancy, and the…
The two-level model for a double quantum dot coupled to two leads, which is ubiquitously used to describe charge oscillations, transmission-phase lapses and correlation-induced resonances, is considered in its general form. The model…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
A recently proposed analytical solution for the equations of motion of the one-body Green function of the double quantum dot is extended to the out-of-equilibrium situation. By solving a linear system for the density correlators, not only…
We study the effect of a magnetic field on the conductance through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group method to dynamical quantities. The quantum dot has…
The transport properties of junctions composed of a central region tunnel-coupled to external electrodes are frequently studied within the single-impurity Anderson model with Hubbard on-site interaction. In the present work, we supplement…