Related papers: Improvements on non-equilibrium and transport Gree…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
We describe the numerical modeling of current flow in graphene heterojunctions, within the Keldysh Landauer Non-equilibrium Green's function (NEGF) formalism. By implementing a $k$-space approach along the transverse modes, coupled with…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
Motivated by the recent experimental observation [D. A. Abanin et al., Science 323, 328 (2011)] of nonlocality in magnetotransport near the Dirac point in six-terminal graphene Hall bars, for a wide range of temperatures and magnetic…
In the last twenty years there has been significant progress in our understanding of quantum transport far from equilibrium and a conceptual framework has emerged through a combination of the Landauer approach with the non-equilibrium Green…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Recently it has been experimentally shown that a graphene nanoribbon (GNR) can be obtained by unzipping a carbon nanotube (CNT). This makes it possible to fabricate all-carbon heterostructures that have a unique interface between a CNT and…
In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF)…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
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…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…