Related papers: Scalable first-principles-informed quantum transpo…
Quantum correlation and hot-carrier transport represent two fundamentally distinct regimes of electronic conduction, rarely accessible within the same device. Here, we report a state-of-the-art monolayer transition metal dichalcogenides…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…
A microscopic theory of the transport properties of quantum point contacts giving a unified description of the normal conductor- superconductor (N-S) and superconductor-superconductor (S-S) cases is presented. It is based on a model…
A 1D model study of charge transport in nano-devices is made by comparing multi-configuration time dependent Hartree-Fock and frozen core calculations. The influence of exchange and Coulomb correlation on the tunneling current is…
We explore the prospects to control by use of time-dependent fields quantum transport phenomena in nanoscale systems. In particular, we study for driven conductors the electron current and its noise properties. We review recent…
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for quantum technologies, offering atomic-scale control, strong quantum confinement, and seamless integration into heterogeneous device architectures. Their…
Scattering theory is a standard tool for the description of transport phenomena in mesoscopic systems. Here, we provide a detailed derivation of this method for nano-scale conductors that are driven by oscillating electric or magnetic…
Superdiffusion is an anomalous transport behavior. Recently, a new mechanism, termed the ``nodal mechanism," has been proposed to induce superdiffusion in quantum models. However, existing realizations of the nodal mechanism have so far…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
The main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell-Lorentz electromagnetics and discuss its immediate analytical and numerical…
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…
An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using…
The Hubbard model describes interacting electrons on a lattice,a situation which occurs in various solid state materials and devices. The aim of the present paper is to briefly discuss this model and its applications in the study of…
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…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…