Related papers: Winterface: An Interface from Wannier90 to Quantum…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…
An approach is developed for the determination of the current flowing through a nanosize silicon-on-insulator (SOI) metal-oxide-semiconductor field-effect transistors (MOSFET). The quantum mechanical features of the electron transport are…
With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in…
Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in 'ballistic' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The interconnection between quantum mechanics and probabilistic classical mechanics for a free relativistic particle is derived in terms of Wigner functions (WF) for both Dirac and Klein-Gordon (K-G) equations. Construction of WF is…
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…
Quantum machine learning (QML) is a discipline that seeks to transfer the advantages of quantum computing to data-driven tasks. However, many studies rely on toy datasets or heavy feature reduction, raising concerns about their scalability.…
This contribution features an accelerated computation of the Sinkhorn's algorithm, which approximates the Wasserstein transportation distance, by employing nonequispaced fast Fourier transforms (NFFT). The algorithm proposed allows…
Quantum cosmology based on the Wheeler De Witt equation represents a simple way to implement plausible quantum effects in a gravitational setup. In its minisuperspace version wherein one restricts attention to FLRW metrics with a single…
We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
This thesis is divided into two major parts. Part I provides an overview of some of the most important formalisms of transport theory, while Part II provides a presentation and discussion of my own work. The order in which these parts are…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
The wave-like nature of electrons leads to the existence of upper bounds on the thermoelectric response of nanostructured devices [R. S. Whitney, Phys. Rev. Lett. 112, 130601 (2014); Phys. Rev. B 91, 115425 (2015)]. This fundamental result,…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…