Related papers: Orbital eigenchannel analysis for ab-initio quantu…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The manner in which probability amplitudes of paths sum up to form wave functions of orbital angular momentum eigenstates is described. Using a generalization of stationary-phase analysis, distributions are derived that provide a measure of…
An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a…
Nonreciprocal effects in nanoelectronic devices offer unique possibilities for manipulating electron transport and engineering quantum electronic circuits for information processing purposes. However, a lack of rigorous theoretical tools is…
Quantum channels describe subsystem or open system evolution. Using the classical Koopman operator that evolves functions on phase space, 4 classical Koopman channels are identified that are analogs of the 4 possible quantum channels in a…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
Using an approach to open quantum systems based on the effective non-Hermitian Hamiltonian, we fully describe transport properties for a paradigmatic model of a coherent quantum transmitter: a finite sequence of square potential barriers.…
In this work we design a specific simulation tool for quantum channels which is based on the use of a control system. This allows us to simulate an average quantum channel which is expressed in terms of an ensemble of channels, even when…
We have derived a variational principle that defines the nonequilibrium steady-state transport across a correlated impurity mimicking, e.g., a quantum dot coupled to biased leads. This variational principle has been specialized to a…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…
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…
We demonstrate how insights gained from reformulating the problem of quantum teleportation into one of reversing quantum operations, and designing optimum completely positive maps for teleportation, can enable one to explore optimal…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
We analyze two ways to obtain distinguishability measures between quantum maps by employing the square root of the quantum Jensen-Shannon divergence, which forms a true distance in the space of density operators. The arising measures are…
We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab-initio methodology based on linear combinations of atomic orbitals. We show how the typical problem of an underestimated…