Related papers: A quantum perturbative pair distribution for deter…
The pair-angle distribution function (PADF) is a three- and four-atom correlation function that can characterise the local angular structure of disordered materials, particles or nanocrystalline materials. The PADF can be measured by x-ray…
The frequency distribution of different parameters of an EXAFS spectrum can be directly sampled by analysing a population of simulated spectra produced by adding computer-generated noise to a reference pattern. The procedure gives…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
The diffusion of electronic wave packets in one-dimensional systems with on-site, binary disorder is numerically investigated within the framework of a single-band tight-binding model. Fractal properties are incorporated by assuming that…
We present a method for computing uncertainties in spectral models, i.e. level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic…
We investigate the exploitation of various combinatorial properties of graphs and set systems to study several issues in quantum information theory. We characterize the combinatorics of distributed EPR pairs for preparing multi-partite…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
We analyze statistical probability distributions of intensities collected by diffraction techniques like Low-Energy Electron Diffraction. A simple theoretical model based in hard-sphere potentials and LEED formalism is investigated for…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
We consider the quantum field theory for a scalar model of the electromagnetic field interacting with a system of two-level atoms. In this setting, we show that it is possible to uniquely determine the density of atoms from measurements of…
EXAFS spectroscopy is used to study the local environment of lead and selenium atoms in PbTe$_{1-x}$Se$_x$ solid solution. In addition to a bimodal distribution of bond lengths in the first shell, unusually large Debye--Waller factors for…
Laser-driven compact particle accelerators can provide ultrashort pulses of broadband X-rays, well suited for undertaking X-ray absorption spectroscopy measurements on a femtosecond timescale. Here the Extended X-ray Absorption Fine…
A critical requirement for diverse applications in Quantum Information Science is the capability to disseminate quantum resources over complex quantum networks. For example, the coherent distribution of entangled quantum states together…
In this paper, we derive key-rate expressions for different quantum key distribution protocols. Our key-rate equations utilize multiple channel statistics, including those gathered from mismatched measurement bases - i.e., when Alice and…
Single-slit and two-slit interferometer measurements of electrons are analyzed within the realistic model of particle propagation. In a step by step procedure we show that all current models of interference are essentially non-local and…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
We introduce N-parameter perturbation theory as a new tool for the study of non-linear relativistic phenomena. The main ingredient in this formulation is the use of the Baker-Campbell-Hausdorff formula. The associated machinery allows us to…