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In this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF) formalism and maximally localized Wannier…
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 use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
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 discuss the general form of the transmission spectrum through a molec- ular junction in terms of the Green function of the isolated molecule. By introducing a tight binding method, we are able to translate the Green func- tion properties…
We employ a novel multi-configurational self-consistent Green's function approach (MCSCG) for the simulation of nanoscale Schottky-barrier field-effect transistors. This approach allows to calculate the electronic transport with a seamless…
We develop a Green's function method to evaluate the exact equilibrium particle-density profiles of noninteracting Fermi gases in external harmonic confinement in any spatial dimension and for arbitrary trap anisotropy. While in a…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
The splitting of quasi-Fermi levels (QFLs) represents a key concept utilized to describe finite-bias operations of semiconductor devices, but its atomic-scale characterization remains a significant challenge. Herein, the non-equilibrium QFL…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
Beyond the second-order Born approximation, we develop an improved master equation approach to quantum transport by virtue of a self-consistent Born approximation. The basic idea is replacing the free Green's function in the tunneling…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
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…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…