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Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
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…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
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…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
This paper discusses the technical aspects - mathematical and numerical - associated with the numerical simulations of a mesoscopic system in the time domain (i.e. beyond the single frequency AC limit). After a short review of the state of…
Green's functions characterize the fundamental solutions of partial differential equations; they are essential for tasks ranging from shape analysis to physical simulation, yet they remain computationally prohibitive to evaluate on…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
The single-particle Green's function (GF) of mesoscopic structures plays a central role in mesoscopic quantum transport. The recursive GF technique is a standard tool to compute this quantity numerically, but it lacks physical transparency…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
We develop a nonlocal-response generalization to the Green-function surface-integral method (GSIM), also known as the boundary-element method (BEM). This numerically light method can accurately describe the linear hydrodynamic nonlocal…
This tutorial article presents a "bottom-up" view of electrical resistance starting from something really small, like a molecule, and then discussing the issues that arises as we move to bigger conductors. Remarkably, no serious quantum…
We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths)…
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We present a Green's function formalism to investigate the topological properties of weakly interacting one-dimensional topological insulators, including the bulk-edge correspondence and the quantum criticality near topological phase…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard…