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An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Full waveform inversion is a successful procedure for determining properties of the earth from surface measurements in seismology. This inverse problem is solved by a PDE constrained optimization where unknown coefficients in a computed…
High-fidelity modeling of turbulent flows requires capturing complex spatiotemporal dynamics and multi-scale intermittency, posing a fundamental challenge for traditional knowledge-based systems. While deep generative models, such as…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We study the efficiency of quantum algorithms which aim at obtaining phase space distribution functions of quantum systems. Wigner and Husimi functions are considered. Different quantum algorithms are envisioned to build these functions,…
A well known procedure to get quantum hydrodynamical models for charge transport is to resort to the Wigner equations and deduce the hierarchy of the moment equations as in the semiclassical approach. If one truncates the moment hierarchy…
This article proposes a Variational Quantum Algorithm to solve linear and nonlinear thermofluid dynamic transport equations. The hybrid classical-quantum framework is applied to problems governed by the heat, wave, and Burgers' equation in…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
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…
Millimeter-wave (mmWave) communication is a promising technology to meet the ever-growing data traffic of vehicular communications. Unfortunately, more frequent channel estimations are required in this spectrum due to the narrow beams…
Long-distance quantum optical communications usually require efficient wave-mixing processes to convert the wavelengths of single photons. Many quantum applications based on electromagnetically induced transparency (EIT) have been proposed…
We present a numerically stable re-formulization of the transfer matrix method (TMM). The iteration form of the traditional TMM is transformed into solving a set of linear equations. Our method gains the new ability of calculating accurate…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
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…
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 present a method, based on characterizing efficiency fluctuations, to asses the performance of nanoscale thermoelectric junctions. This method accounts for effects typically arising in small junctions, namely, stochasticity in the…
Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for…
We present the theoretical basis for a new photoemission regime, transient work function gating (TWFG), that temporally and energetically gates photoemission and produces near-threshold photoelectrons with thermally limited emittance,…
In this paper, we consider hybrid beamforming designs for multiuser massive multiple-input multiple-output (MIMO)-orthogonal frequency division multiplexing (OFDM) systems. Aiming at maximizing the weighted spectral efficiency, we propose…