相关论文: A wave function based ab initio non-equilibrium Gr…

We study the nonequilibrium Keldysh Green's function for an N-orbital Anderson model at high bias voltages, extending a previous work, which for the case only with the spin degrees of freedom N=2, to arbitrary N. Our approach uses an…

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…

We introduce a new method for simulating colloidal suspensions with spherical colloidal particles of dielectric constant different from the surrounding medium. The method uses exact calculation of the Green function to obtain the ion-ion…

We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…

Interest in Josephson junctions (JJs) has increased rapidly in recent years not only because of their use in qubits and other quantum devices but also due to the unique physics supported by the JJs. The advent of various novel quantum…

Using the nonequilibrium Green's function (NEGF) formalism, we propose a microscopic theory for near-field radiative heat transfer between metal plates. Tight-binding models for the electrons are coupled to the electromagnetic field…

We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…

We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…

We report on a "source-sink" algorithm which allows one to calculate time-resolved physical quantities from a general nanoelectronic quantum system (described by an arbitrary time-dependent quadratic Hamiltonian) connected to infinite…

Keldysh formalism is used to get the current-voltage characteristic of a small system of interacting electrons described by a Hubbard model coupled to metallic wires. The numerical procedure is checked recovering well-known results for an…

A multi-level Anderson model is employed to simulate the system of a nanostructure tunnel junction with any number of one-particle energy levels. The tunneling current, including both shell-tunneling and shell-filling cases, is…

Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such…

We describe an implementation of ab-initio methodology to compute inelastic shot noise signals due to electron-vibration scattering in nanoscale junctions. The method is based on the framework of non-equilibrium Keldysh Green's functions…

Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…

We study current rectification effect in an asymmetric molecule HOOC-C$_6$H$_4$-(CH$_2$)$_n$ sandwiched between two Aluminum electrodes using an {\sl ab initio} nonequilibrium Green function method. The conductance of the system decreases…

Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…

We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…

We discuss the use of tunneling electron current to control and catalyze chemical reactions. Assuming the separation of time scales for electronic and nuclear dynamics we employ the Langevin equation for the reaction coordinate. The…

The energy dissipation and heat flows associated with the particle current in a system with a molecular junction are considered. In this connection, we determine the effective temperature of the molecular oscillator that is compatible with…

Direct and phonon-assisted tunneling currents in InAlGaAs-InGaAs bulk and double quantum well interband tunnel heterojunctions are simulated rigorously using the non-equilibrium Green's function formalism for coherent and dissipative…