Related papers: Conserving GW scheme for nonequilibrium quantum tr…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within 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…
We study a steady state non-equilibrium transport between two interacting helical edge states of a two dimensional topological insulator, described by helical Luttinger liquids, through a quantum dot. For non-interacting dot the current is…
We study the interacting quantum dot coupled to the normal and superconducting leads by means of a continuous-time quantum Monte Carlo method in the Keldysh-Nambu formalism. Deducing the steady current through the quantum dot under a finite…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We analyze universal transport properties of a strongly interacting quantum dot in the Kondo regime when the quantum dot is placed in an external magnetic field. The quantum dot is described by the asymmetric Anderson model with the spin…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
Using Green's function equation of motion within Lacroix decoupling scheme, we examine the thermoelectric transport features of a strongly interacting quantum dot coupled between metallic leads. We demonstrate that a qualitative description…
Transport measurements are one of the most widely used methods of characterizing small systems in chemistry and physics. When interactions are negligible, the current through quantum dots, nanowires, molecular junctions, and other submicron…
Ab-initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite, periodic leads through which the current flows. The electronic structure of these distant leads is normally…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
In this work we analyze the nonequilibrium transport through a quantum impurity (quantum dot or molecule) attached to ferromagnetic leads by using a hybrid numerical renormalization group-time-dependent density matrix renormalization group…
Nonequilibrium electronic transport through a quantum dot coupled to ferromagnetic leads (electrodes) is studied theoretically by the nonequilibrium Green function technique. The system is described by the Anderson model with arbitrary…
We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…
We investigate finite temperature corrections to the Landauer formula due to electron-electron interaction within the quantum point contact. When the Fermi level is close to the barrier height, the interaction is strongly enhanced due to…
Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…
We continue to study out of equilibrium TFT with switching on the interaction occurring at finite time. We exploit the concept of projected function (PF) and Wigner transform of projected function (WTPF). WTPF's are bare propagators,…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…