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We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
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…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
This paper proposes a novel non-orthogonal affine frequency division multiplexing (nAFDM) waveform for reliable high-mobility communications with enhanced spectral efficiency (SE). The key idea is to introduce a bandwidth compression factor…
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…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
Scaling of semiconductor devices has reached a stage where it has become absolutely imperative to consider the quantum mechanical aspects of transport in these ultra small devices. In these simulations, often one excludes a rigorous band…
Transport in open quantum systems can be explored through various theoretical frameworks, including the quantum master equation, scattering matrix, and Heisenberg equation of motion. The choice of framework depends on factors such as the…
We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
A general density-matrix formulation of quantum-transport phenomena in semiconductor nanostructures is presented. More specifically, contrary to the conventional single-particle correlation expansion, we shall investigate separately the…
Starting from the recently proposed energy-based deviational formulation for solving the Boltzmann equation [J.-P. Peraud and N. G. Hadjiconstantinou, Phys. Rev. B 84, 2011], which provides significant computational speedup compared to…
In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied…
Quantum lattice models with large local Hilbert spaces emerge across various fields in quantum many-body physics. Problems such as the interplay between fermions and phonons, the BCS-BEC crossover of interacting bosons, or decoherence in…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…
We consider quantum dynamics of the order parameter in the discrete pairing model (Richardson model) in thermodynamic equilibrium. The integrable Richardson Hamiltonian is represented as a direct sum of Hamiltonians acting in different…
The intermolecular potential plays crucial roles in real-fluid interactions away from the ideal-gas equilibrium, such as supercritical fluid, high-enthalpy fluid, plasma interactions, etc. We propose a Boltzmann-weighted Full-dimensional…