Related papers: Revisiting recursive methods for Dyson and Keldysh…
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms requires the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we…
With the technical progress of radio-frequency setups, high frequency quantum transport experiments have moved from theory to the lab. So far the standard theoretical approach used to treat such problems numerically--known as Keldysh or…
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…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
In the framework of the quantum theory of many-particle systems, we study the compatibility of approximated Non-Equilibrium Green Functions (NEGFs) and of approximated solutions of the Dyson equation with a modified continuity equation of…
An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…
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…
This work focuses on the numerical computation of defocusing action ground states for rotating nonlinear Schr\"odinger equations (RNLS) using a direct gradient flow (DGF) method. We address theoretical gaps in the existing literature…
In this work we compare two fundamentally different approaches to the electronic transport in deformed graphene: a) the condensed matter approach in which current flow paths are obtained by applying the non-equilibrium Green's function…
The nonequilibrium Green's function (NEGF) formalism is a powerful tool to study the nonequilibrium dynamics of correlated lattice systems, but its applicability to realistic system sizes and long timescales is limited by unfavorable memory…
We present a comprehensive pedagogical discussion of a family of models describing the propagation of a single particle in a multicomponent non-Markovian Gaussian random field. We report some exact results for single-particle Green's…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
We develop a non-overlapping domain decomposition method (DDM) for scalar wave scattering by periodic layered media. Our approach relies on robust boundary-integral equation formulations of Robin-to-Robin (RtR) maps throughout the frequency…