Related papers: DFT-based calculation of Coulomb blockade in molec…
We introduce a versatile method to compute electronic steady state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is…
We discuss the calculation of the linear conductance through a Coulomb-blockade quantum dot in the presence of interactions beyond the charging energy. In the limit where the temperature is large compared with a typical tunneling width, we…
The conductance through a mesoscopic system of interacting electrons coupled to two adjacent leads is conventionally derived via the Keldysh nonequilibrium Green's function technique, in the limit of noninteracting leads [see Y. Meir…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
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…
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…
The determination of ultra-long-range molecular potential curves has been reformulated using the Coulomb Greens function to give a solution in terms of the roots of an analytical determinantal equation. For a system consisting of one…
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…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
The role of energy exchange between a quantum system and its environment is investigated from the perspective of the Onsager conductance matrix. We consider the thermoelectric linear transport of an interacting quantum dot coupled to two…
It is shown that the lesser and greater self energies and Green functions calculated in a recent work on universal noequilibrium transport in interacting quantum dots [E. Mu\~noz, C. J. Bolech, and S. Kirchner, Phys. Rev. Lett. 110, 016601…
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…
Three terminal tunnelling experiments on quantum dots in the Coulomb blockade regime allow a quantitative determination of the coupling strength of individual quantum states to the leads. Exploiting this insight we have observed independent…
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density functional theory (DFT) that allow a detailed treatment of…