Related papers: Conserving GW scheme for nonequilibrium quantum tr…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
The fully self-consistent non-equilibrium Green functions (NEGFs) approach to the quantum transport is developed for the investigation of one-dimensional nano-scale devices. Numerical calculations performed for resonant tunneling diodes…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We present a non-equilibrium Green's functional approach to study the dynamics following a quench in weakly interacting Bose Hubbard model (BHM). The technique is based on the self-consistent solution of a set of equations which represents…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
Inelastic effects in the Coulomb blockade and Kondo regimes of electron transport through molecular junctions are considered within a simple nonequilibrium equation-of-motion (EOM) approach. The scheme is self-consistent, and can…
We investigate the nonequilibrium transport properties of a double quantum dot system connected in parallel to two leads, including intradot electron-electron interaction. In the absence of interactions the system supports a bound state in…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
We study transport properties for a quantum dot coupled to normal leads with a pseudogap density of states at zero temperature, using the second-order perturbation theory based on the Keldysh formalism. We clarify that the hybridization…
The infinite-U Anderson model is applied to transport through a quantum dot. The current and density of states are obtained via the non-crossing approximation for two spin-degenerate levels weakly coupled to two leads. At low temperatures,…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
At zero temperature, the Landauer formalism combined with static density functional theory is able to correctly reproduce the Kondo plateau in the conductance of the Anderson impurity model provided that an exchange-correlation potential is…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We analyse non-equilibrium transport properties of a single-state molecular quantum dot coupled to a local phonon and contacted by two electrodes. We derive the effective non-equilibrium (Keldysh) action for the phonon mode and study the…
We present an implementation of the ballistic Landauer-B\"uttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method. In…
Motivated by the recent experimental observation [D. A. Abanin et al., Science 323, 328 (2011)] of nonlocality in magnetotransport near the Dirac point in six-terminal graphene Hall bars, for a wide range of temperatures and magnetic…
We propose a time-dependent many-body approach to study the short-time dynamics of correlated electrons in quantum transport through nanoscale systems contacted to metallic leads. This approach is based on the time-propagation of the…