An efficient approach for spin-angular integrations in atomic structure calculations

A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional parentage nor unit tensors. It is based on the combination of second quantization in the coupled tensorial form, angular momentum theory in three spaces (orbital, spin and quasispin), and a generalized graphical technique. The latter allows us to calculate graphically the irreducible tensorial products of the second quantization operators and their commutators, and to formulate additional rules for operations with diagrams. The additional rules allow us to find graphically the normal form of the complicated tensorial products of the operators. All matrix elements (diagonal and non-diagonal with respect to configurations) differ only by the values of the projections of the quasispin momenta of separate shells and are expressed in terms of completely reduced matrix elements (in all three spaces) of the second quantization operators. As a result, it allows us to use standard quantities uniformly for both diagona and off-diagonal matrix elements

Detecting periodicity in experimental data using linear modeling techniques

Fourier spectral estimates and, to a lesser extent, the autocorrelation function are the primary tools to detect periodicities in experimental data in the physical and biological sciences. We propose a new method which is more reliable than traditional techniques, and is able to make clear identification of periodic behavior when traditional techniques do not. This technique is based on an information theoretic reduction of linear (autoregressive) models so that only the essential features of an autoregressive model are retained. These models we call reduced autoregressive models (RARM). The essential features of reduced autoregressive models include any periodicity present in the data. We provide theoretical and numerical evidence from both experimental and artificial data, to demonstrate that this technique will reliably detect periodicities if and only if they are present in the data. There are strong information theoretic arguments to support the statement that RARM detects periodicities if they are present. Surrogate data techniques are used to ensure the converse. Furthermore, our calculations demonstrate that RARM is more robust, more accurate, and more sensitive, than traditional spectral techniques.Comment: 10 pages (revtex) and 6 figures. To appear in Phys Rev E. Modified styl

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

The low-energy spectra of the single-mode h x (G+H) linear Jahn-Teller model is studied by means of exact diagonalization. Both eigenenergies and photoemission spectral intensities are computed. These spectra are useful to understand the vibronic dynamics of icosahedral clusters with partly filled orbital quintet molecular shells, for example C60 positive ions.Comment: 14 pages revte

Coupled tensorial form for atomic relativistic two-particle operator given in second quantization representation

General formulas of the two-electron operator representing either atomic or effective interactions are given in a coupled tensorial form in relativistic approximation. The alternatives of using uncoupled, coupled and antisymmetric two-electron wave functions in constructing coupled tensorial form of the operator are studied. The second quantization technique is used. The considered operator acts in the space of states of open-subshell atoms

On the secondly quantized theory of many-electron atom

Traditional theory of many-electron atoms and ions is based on the coefficients of fractional parentage and matrix elements of tensorial operators, composed of unit tensors. Then the calculation of spin-angular coefficients of radial integrals appearing in the expressions of matrix elements of arbitrary physical operators of atomic quantities has two main disadvantages: (i) The numerical codes for the calculation of spin-angular coefficients are usually very time-consuming; (ii) f-shells are often omitted from programs for matrix element calculation since the tables for their coefficients of fractional parentage are very extensive. The authors suppose that a series of difficulties persisting in the traditional approach to the calculation of spin-angular parts of matrix elements could be avoided by using this secondly quantized methodology, based on angular momentum theory, on the concept of the irreducible tensorial sets, on a generalized graphical method, on quasispin and on the reduced coefficients of fractional parentage

Dynamical modeling of collective behavior from pigeon flight data: flock cohesion and dispersion

Several models of flocking have been promoted based on simulations with qualitatively naturalistic behavior. In this paper we provide the first direct application of computational modeling methods to infer flocking behavior from experimental field data. We show that this approach is able to infer general rules for interaction, or lack of interaction, among members of a flock or, more generally, any community. Using experimental field measurements of homing pigeons in flight we demonstrate the existence of a basic distance dependent attraction/repulsion relationship and show that this rule is sufficient to explain collective behavior observed in nature. Positional data of individuals over time are used as input data to a computational algorithm capable of building complex nonlinear functions that can represent the system behavior. Topological nearest neighbor interactions are considered to characterize the components within this model. The efficacy of this method is demonstrated with simulated noisy data generated from the classical (two dimensional) Vicsek model. When applied to experimental data from homing pigeon flights we show that the more complex three dimensional models are capable of predicting and simulating trajectories, as well as exhibiting realistic collective dynamics. The simulations of the reconstructed models are used to extract properties of the collective behavior in pigeons, and how it is affected by changing the initial conditions of the system. Our results demonstrate that this approach may be applied to construct models capable of simulating trajectories and collective dynamics using experimental field measurements of herd movement. From these models, the behavior of the individual agents (animals) may be inferred

Measurements of one-point statistics in 21 cm intensity maps via foreground avoidance strategy

Measurements of the one-point probability distribution function and higher-order moments (variance, skewness, and kurtosis) of the high-redshift 21 cm fluctuations are among the most direct statistical probes of the non-Gaussian nature of structure formation and evolution during reionization. However, contamination from astrophysical foregrounds and instrument systematics pose significant challenges in measuring these statistics in real observations. In this work, we use forward modelling to investigate the feasibility of measuring 21 cm one-point statistics through a foreground avoidance strategy. Leveraging the well-known characteristic of foreground contamination in which it occupies a wedge-shape region in k-space, we apply a foreground wedge-cut filter that removes the contaminated modes from a mock data set based on the Hydrogen Epoch of Reionization Array (HERA) instrument, and measure the one-point statistics from the image-space representation of the remaining non-contaminated modes. We experiment with wedge-cutting over different frequency bandwidths and varying degrees of removal that correspond to different assumptions on the extent of the foreground sources on the sky and leakage from the Fourier Transform window function. We find that the centre of the band is the least biased from wedge-cutting while the edges of the band are unusable due to being highly down-weighted by the window function. Based on this finding, we introduce a rolling filter method that allows reconstruction of an optimal wedge-cut 21~cm intensity map over the full bandwidth using outputs from wedge-cutting over multiple sub-bands. We perform Monte Carlo simulations to show that HERA should be able to measure the rise in skewness and kurtosis near the end of reionization with the rolling wedge-cut method if foreground leakage from the Fourier transform window function can be controlled.Comment: 12 pages, 8 figures, submitted to MNRA

Zone-plate focusing of Bose-Einstein condensates for atom optics and erasable high-speed lithography of quantum electronic components

We show that Fresnel zone plates, fabricated in a solid surface, can sharply focus atomic Bose-Einstein condensates that quantum reflect from the surface or pass through the etched holes. The focusing process compresses the condensate by orders of magnitude despite inter-atomic repulsion. Crucially, the focusing dynamics are insensitive to quantum fluctuations of the atom cloud and largely preserve the condensates' coherence, suggesting applications in passive atom-optical elements, for example zone plate lenses that focus atomic matter waves and light at the same point to strengthen their interaction. We explore transmission zone-plate focusing of alkali atoms as a route to erasable and scalable lithography of quantum electronic components in two-dimensional electron gases embedded in semiconductor nanostructures. To do this, we calculate the density profile of a two-dimensional electron gas immediately below a patch of alkali atoms deposited on the surface of the nanostructure by zone-plate focusing. Our results reveal that surface-induced polarization of only a few thousand adsorbed atoms can locally deplete the electron gas. We show that, as a result, the focused deposition of alkali atoms by existing zone plates can create quantum electronic components on the 50 nm scale, comparable to that attainable by ion beam implantation but with minimal damage to either the nanostructure or electron gas.Comment: 13 pages, 7 figure

Characterization of anomalous Zeeman patterns in complex atomic spectra

The modeling of complex atomic spectra is a difficult task, due to the huge number of levels and lines involved. In the presence of a magnetic field, the computation becomes even more difficult. The anomalous Zeeman pattern is a superposition of many absorption or emission profiles with different Zeeman relative strengths, shifts, widths, asymmetries and sharpnesses. We propose a statistical approach to study the effect of a magnetic field on the broadening of spectral lines and transition arrays in atomic spectra. In this model, the sigma and pi profiles are described using the moments of the Zeeman components, which depend on quantum numbers and Land\'{e} factors. A graphical calculation of these moments, together with a statistical modeling of Zeeman profiles as expansions in terms of Hermite polynomials are presented. It is shown that the procedure is more efficient, in terms of convergence and validity range, than the Taylor-series expansion in powers of the magnetic field which was suggested in the past. Finally, a simple approximate method to estimate the contribution of a magnetic field to the width of transition arrays is proposed. It relies on our recently published recursive technique for the numbering of LS-terms of an arbitrary configuration.Comment: submitted to Physical Review

Sum Rules for Multi-Photon Spectroscopy of Ions in Finite Symmetry

Models describing one- and two-photon transitions for ions in crystalline environments are unified and extended to the case of parity-allowed and parity- forbidden p-photon transitions. The number of independent parameters for characterizing the polarization dependence is shown to depend on an ensemble of properties and rules which combine symmetry considerations and physical models.Comment: 16 pages, Tex fil