Related papers: Conserving GW scheme for nonequilibrium quantum tr…
The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…
We analyze the transport properties of a quantum dot with a harmonic degree of freedom (Holstein phonon) coupled to interacting one-dimensional metallic leads. Using Tomonaga-Luttinger model to describe the interacting leads we construct…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We use a generalized master equation (GME) to describe the nonequilibrium magnetotransport of interacting electrons through a broad finite quantum wire with an embedded ring structure. The finite quantum wire is weakly coupled to two broad…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
We present an interpolative method for describing coherent transport through an interacting quantum dot. The idea of the method is to construct an approximate electron self-energy which becomes exact both in the limits of weak and strong…
The dc conductance through a finite Hubbard chain of size N coupled to two noninteracting leads is studied at T = 0 in an electron-hole symmetric case. Assuming that the perturbation expansion in U is valid for small N (=1,2,3,...) owing to…
Using non-equilibrium Green's functions, we derive a formula for the electron current through a lead-molecule-lead nanojunction where the interactions are not restricted to the central region, but are spread throughout the system, including…
Spin-dependent transport through an interacting single-level quantum dot coupled to ferromagnetic leads with non-collinear magnetizations is analyzed theoretically. The transport properties and average spin of the dot are investigated…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
In this work we put forward an exact one-particle framework to study nano-scale Josephson junctions out of equilibrium and propose a propagation scheme to calculate the time-dependent current in response to an external applied bias. Using a…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
We consider quantum transport of spinless fermions in a 1D lattice embedding an interacting region (two sites with inter-site repulsion U and inter-site hopping td, coupled to leads by hopping terms tc). Using the numerical renormalization…
The dielectric formalism is used to set up an approximate description of a spatially homogeneous weakly interacting Bose gas in the collision-less regime, which is both conserving and gap-less, and has coinciding poles of the…
Non-equilibrium Green's function technique has been used to calculate spin-dependent electronic transport through a quantum dot in the Kondo regime. The dot is described by the Anderson Hamiltonian and is coupled either symmetrically or…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
We calculate the nonequilibrium differential conductance $G(V)$ through a quantum dot as function of bias voltage $V$ and applied magnetic field $H$. We use a Keldysh conserving approximation for weakly correlated and the scattering states…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…