Related papers: An orthogonal electronic state view on charge delo…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
We study the hopping transport of a quantum particle through randomly diluted percolation clusters in two dimensions realized both on the square and triangular lattices. We investigate the nature of localization of the particle by…
Building on an earlier proposal for the production of polarization-entangled microwaves by means of intraband transitions in a pair of quantum dots, we show how this device can be used to transfer an unknown single-qubit state from…
We use a quasi-Corbino sample geometry with independent contacts to different edge states in the quantum Hall effect regime to investigate a charge redistribution between cyclotron-split edge states at high imbalance. We also modify…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
The nature of delocalization in a 1D system ruled by a tight-binding Hamiltonian is investigated. Using a local evaluation of the ground state energy, it is shown that the range of the delocalization effects is rather limited. The method is…
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…
In this paper, we study the localized states of a generic quadratic fermionic chain with finite-range couplings and an inhomogeneity in the hopping (defect) that breaks translational invariance. When the hopping of the defect vanishes,…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We describe how to engineer wavefunction delocalization in disordered systems modelled by tight-binding Hamiltonians in d>1 dimensions. We show analytically that a simple product structure for the random onsite potential energies, together…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
We introduce a new approach to analyse the global structure of electronic states in quasi-1D models in terms of the dynamics of a system of parametric oscillators with time-dependent stochastic couplings. We thus extend to quasi-1D models…
We describe and analyse numerically schemes (i) for entangling orthogonal motional modes of one or a few harmonically-trapped atoms or ions, and (ii) for transferring the entanglement from one of these local modes to a distant trapped atom…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…