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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…
We develop a general theory of non-equilibrium states based on the Keldysh formalism, in particular, for charged-particle systems under static uniform electromagnetic fields. The Dyson equation for the uniform stationary state is rewritten…
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 study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
One of the ultimate goals of molecular electronics is to create technologies that will complement - and eventually supersede - Si-based microelectronics technologies. To reach this goal, electronic properties that mimic at least some of the…
Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider…
The electric conductance of a molecular junction is calculated by recasting the Keldysh formalism in Liouville space. Dyson equations for nonequilibrium many body Green's functions (NEGF) are derived directly in real (physical) time. The…
One of the most important problems in nanoelectronic device theory is to estimate how fast or how slow a quantum device can turn on/off a current. For an arbitrary noninteracting phase-coherent device scattering region connected to the…
A current constrained approach is proposed to calculate negative differential conductance in molecular nano-junctions. A four-site junction is considered where a steady-state current is forced by inserting only the two central sites within…
In a recent experiment, Hirjibehedin {\it et al.} [Science {\bf 317}, 1199 (2007)] performed inelastic tunneling spectroscopy of a single iron atom absorbed on a nonmagnetic substrate. The observed steps in the differential conductance…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
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…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
Electron transport through a double quantum dot system is studied with taking into account electron-phonon interaction. The Keldysh nonequilibrium Green function formalism is used to compute the current and transmission coefficient of the…
Weakly coupled molecular junctions are an active and important field of research as they exhibit various non-linear transport phenomena. We have investigated the carrier transport through weakly coupled B2C2N2H6 molecules using quantum…
Negative differential conductivity (NDC) is a widely exploited effect in modern electronic components. Here, a proof-of-principle is given for the observation of NDC in a quantum transport device for neutral atoms employing a multi-mode…
Destructive quantum interference (DQI) and its effects on electron transport is studied in chemical molecules and finite physical lattices that can be described by a discrete Hamiltonian. Starting from a bipartite system whose conductance…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…