Related papers: A real-space method for highly parallelizable elec…
A microscopic theory of the transport properties of quantum point contacts giving a unified description of the normal conductor- superconductor (N-S) and superconductor-superconductor (S-S) cases is presented. It is based on a model…
Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Directly computing mass transport coefficients in stochastic models requires integrating over time the equilibrium correlations between atomic displacements. Here, we show how to accelerate the computations via \green{correlation splitting…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio…
III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
We introduce a linear-scaling real-space methodology to compute time-resolved electrical responses of materials driven far from equilibrium, with energy relaxation and disorder treated on equal footing. Applying this approach to gapped…
We develop an iterative, numerically exact approach for the treatment of nonequilibrium quantum transport and dissipation problems that avoids the real-time sign problem associated with standard Monte Carlo techniques. The method requires a…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…
Real-space superconducting properties are increasingly important to characterize low-dimensional, layered, and nanostructured materials. Here, we present a method to extract the real-space superconducting order parameter from the…
We implement self-consistent microscopic calculations in order to describe out-of-equilibrium non-local transport in normal metal-superconductor-normal metal hybrid structures in the presence of a magnetic field and for arbitrary interface…