Related papers: A numerical method to efficiently calculate the tr…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
In this paper, we present splitting algorithms to solve multicomponent transport models with Maxwell-Stefan-diffusion approaches. The multicomponent models are related to transport problems, while we consider plasma processes, in which the…
A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…
We present a scalable algorithm for solving the transport equation in two and three spatial dimensions for variable grid sizes and discrete velocities on a fault-tolerant universal quantum computer. As a proof of concept of our quantum…
Electron transport in branched semiconductor nanostructures provides many possibilities for creating fundamentally new devices. We solve the problem of its calculation using a quantum network model. The proposed scheme consists of three…
The Landauer transport formulation is generalized to the case of a dynamic scatterer with an arbitrary energy level structure, weakly coupled to a long ideal noninteracting wire. The two-terminal linear conductance of the device is…
We develop a method of simulating the full quantum field dynamics of multi-mode multi-component Bose-Einstein condensates in a trap. We use the truncated Wigner representation to obtain a probabilistic theory that can be sampled. This…
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…
Starting from the quantum Liouville equation for the density operator and applying the Weyl quantization, Wigner equations for the longitudinal and transversal optical and acoustic phonons are deduced. The equations are valid for any solid,…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
Ultra-clean graphene sheets encapsulated between hexagonal boron nitride crystals host two-dimensional electron systems in which low-temperature transport is solely limited by the sample size. We revisit the theoretical problem of carrying…
We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…
The electron transport through the nanotube junctions which connect the different metallic nanotubes by a pair of a pentagonal defect and a heptagonal defect is investigated by Landauer's formula and the effective mass approximation. From…
We show that the Landauer multi-terminal formula for the conductance of a nanoscale system is incomplete because it does not take into account many-body effects which cannot be treated as contributions to the single-particle transmission…
We present a numerical scheme to solve the Wigner equation, based on a lattice discretization of momentum space. The moments of the Wigner function are recovered exactly, up to the desired order given by the number of discrete momenta…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
This work considers the propagation of high-frequency waves in highly-scattering media where physical absorption of a nonlinear nature occurs. Using the classical tools of the Wigner transform and multiscale analysis, we derive semilinear…