Related papers: A first-principles approach to electrical transpor…
We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a…
Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We use a generalized master equation (GME) to describe the nonequilibrium magnetotransport of interacting electrons through a broad finite quantum wire with an embedded ring structure. The finite quantum wire is weakly coupled to two broad…
This work proposes a new approach to study transport properties of highly correlated local structures. The method, dubbed the Logarithmic Discretization Embedded Cluster Approximation (LDECA), consists of diagonalizing a finite cluster…
In molecular electronic conduction, exotic lattice morphologies often give rise to exotic behaviors. Among 2D systems, graphene is a notable example. Recently, a stable amorphous version of graphene called Monolayer Amorphous Carbon (MAC)…
We study quantum transport properties of finite periodic quasi-one-dimensional waveguides whose classical dynamics is diffusive. The system we consider is a scattering configuration, composed of a finite periodic chain of $L$ identical…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
Linear and non-linear transport properties through an atomic-size point contact based on oxides two-dimensional electron gas is examined using the tight-binding method and the $\mathbf{k\cdot p}$ approach. The ballistic transport is…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
We propose a Landauer-like theory for nonlinear transport in networks of one-dimensional interacting quantum wires (Luttinger liquids). A concrete example of current experimental focus is given by carbon nanotube Y junctions. Our theory has…
Hybrid nanostructures from metal nanoparticles equipped with conducting polymer shells are of great interest for use as functional materials in sensing and optoelectronics, as well as for ink-deposited conductors. Here, we investigate the…
We show that current in a two-dimensional electron gas (2DEG) can trap ultracold atoms $<1 \mu$m away with orders of magnitude less spatial noise than a metal trapping wire. This enables the creation of hybrid systems, which integrate…
We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride. Our calculations utilized a local density approximation (LDA) potential and the linear combination…
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 propose a superconducting-circuit architecture that realizes a compact U(1) lattice gauge theory using the intrinsic infinite-dimensional Hilbert space of phase and charge variables. The gauge and matter fields are encoded directly in…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…