The atomic orbitals of the topological atom

The effective atomic orbitals have been realized in the framework of Bader’s atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure

N-body decomposition of bipartite networks

In this paper, we present a method to project co-authorship networks, that accounts in detail for the geometrical structure of scientists collaborations. By restricting the scope to 3-body interactions, we focus on the number of triangles in the system, and show the importance of multi-scientists (more than 2) collaborations in the social network. This motivates the introduction of generalized networks, where basic connections are not binary, but involve arbitrary number of components. We focus on the 3-body case, and study numerically the percolation transition.Comment: 5 pages, submitted to PR

A unified solution for the orbit and light-time effect in the V505 Sgr system

The multiple system V505 Sagittarii is composed of at least three stars: a compact eclipsing pair and a distant component, which orbit is measured directly using speckle interferometry. In order to explain the observed orbit of the third body in V505 Sagittarii and also other observable quantities, namely the minima timings of the eclipsing binary and two different radial velocities in the spectrum, we thoroughly test a fourth-body hypothesis - a perturbation by a dim, yet-unobserved object. We use an N-body numerical integrator to simulate future and past orbital evolution of 3 or 4 components in this system. We construct a suitable chi^2 metric from all available speckle-interferometry, minima-timings and radial-velocity data and we scan a part of a parameter space to get at least some of allowed solutions. In principle, we are able to explain all observable quantities by a presence of a fourth body, but the resulting likelihood of this hypothesis is very low. We also discuss other theoretical explanations of the minima timings variations. Further observations of the minima timings during the next decade or high-resolution spectroscopic data can significantly constrain the model

Heterogeneous Dynamics of Coarsening Systems

We show by means of experiments, theory and simulations, that the slow dynamics of coarsening systems displays dynamic heterogeneity similar to that observed in glass-forming systems. We measure dynamic heterogeneity via novel multi-point functions which quantify the emergence of dynamic, as opposed to static, correlations of fluctuations. Experiments are performed on a coarsening foam using Time Resolved Correlation, a recently introduced light scattering method. Theoretically we study the Ising model, and present exact results in one dimension, and numerical results in two dimensions. For all systems the same dynamic scaling of fluctuations with domain size is observed.Comment: Minor changes; to be published in Phys. Rev. Let

Improved model of the triple system V746 Cas that has a bipolar magnetic field associated with the tertiary

V746 Cas is known to be a triple system composed of a close binary with an alternatively reported period of either 25.4d or 27.8d and a third component in a 62000d orbit. The object was also reported to exhibit multiperiodic light variations with periods from 0.83d to 2.50d, on the basis of which it was classified as a slowly pulsating B star. Interest in further investigation of this system was raised by the detection of a variable magnetic field. Analysing spectra from four instruments, earlier published radial velocities, and several sets of photometric observations, we arrived at the following conclusions: (1) The optical spectrum is dominated by the lines of the B-type primary (Teff1~16500(100) K), contributing 70% of the light in the optical region, and a slightly cooler B tertiary (Teff3~13620(150) K). The lines of the low-mass secondary are below our detection threshold; we estimate that it could be a normal A or F star. (2) We resolved the ambiguity in the value of the inner binary period and arrived at a linear ephemeris of T_super.conj.=HJD 2443838.78(81)+25.41569(42)xE. (3) The intensity of the magnetic field undergoes a~sinusoidal variation in phase with one of the known photometric periods, namely 2.503867(19)d, which we identify with the rotational period of the tertiary. (4) The second photometric 1.0649524(40)d period is identified with the rotational period of the B-type primary, but this interpretation is much less certain and needs further verification. (5) If our interpretation of photometric periods is confirmed, the classification of the object as a slowly pulsating B star should be revised. (6) Applying an N-body model to different types of available observational data, we constrain the orbital inclination of the inner orbit to ~60 deg to 85 deg even in the absence of eclipses, and estimate the probable properties of the triple system and its components.Comment: Accepted for publication in Astronomy and Astrophysic

Aging in One-Dimensional Coagulation-Diffusion Processes and the Fredrickson-Andersen Model

We analyse the aging dynamics of the one-dimensional Fredrickson-Andersen (FA) model in the nonequilibrium regime following a low temperature quench. Relaxation then effectively proceeds via diffusion limited pair coagulation (DLPC) of mobility excitations. By employing a familiar stochastic similarity transformation, we map exact results from the free fermion case of diffusion limited pair annihilation to DLPC. Crucially, we are able to adapt the mapping technique to averages involving multiple time quantities. This relies on knowledge of the explicit form of the evolution operators involved. Exact results are obtained for two-time correlation and response functions in the free fermion DLPC process. The corresponding long-time scaling forms apply to a wider class of DLPC processes, including the FA model. We are thus able to exactly characterise the violations of the fluctuation-dissipation theorem (FDT) in the aging regime of the FA model. We find nontrivial scaling forms for the fluctuation-dissipation ratio (FDR) X = X(tw/t), but with a negative asymptotic value X = -3*pi/(6*pi - 16) = -3.307. While this prevents a thermodynamic interpretation in terms of an effective temperature, it is a direct consequence of probing FDT with observables that couple to activated dynamics. The existence of negative FDRs should therefore be a widespread feature in non mean-field systems.Comment: 39 pages, 4 figure

HD 152246 - a new high-mass triple system and its basic properties

Analyses of multi-epoch, high-resolution (R ~ 50.000) optical spectra of the O-type star HD 152246 (O9 IV according to the most recent classification), complemented by a limited number of earlier published radial velocities, led to the finding that the object is a hierarchical triple system, where a close inner pair (Ba-Bb) with a slightly eccentric orbit (e = 0.11) and a period of 6.0049 days revolves in a 470-day highly eccentric orbit (e = 0.865) with another massive and brighter component A. The mass ratio of the inner system must be low since we were unable to find any traces of the secondary spectrum. The mass ratio A/(Ba+Bb) is 0.89. The outer system has recently been resolved using long-baseline interferometry on three occasions. The interferometry confirms the spectroscopic results and specifies elements of the system. Our orbital solutions, including the combined radial-velocity and interferometric solution indicate an orbital inclination of the outer orbit of 112{\deg} and stellar masses of 20.4 and 22.8 solar masses. We also disentangled the spectra of components A and Ba and compare them to synthetic spectra from two independent programmes, TLUSTY and FASTWIND. In either case, the fit was not satisfactory and we postpone a better determination of the system properties for a future study, after obtaining observations during the periastron passage of the outer orbit (the nearest chance being March 2015). For the moment, we can only conclude that component A is an O9 IV star with v*sin(i) = 210 +\- 10 km/s and effective temperature of 33000 +\- 500 K, while component Ba is an O9 V object with v*sin(i) = 65 +/- 3 km/s and T_eff = 33600 +\- 600 K.Comment: 9 pages, 6 figures, accepted for publication in Astronomy and Astrophysic

Escape configuration lattice near the nematic-isotropic transition: Tilt analogue of blue phases

We predict the possible existence of a new phase of liquid crystals near the nematic-isotropic ($NI$) transition. This phase is an achiral, tilt-analogue of the blue phase and is composed of a lattice of {\em double-tilt}, escape-configuration cylinders. We discuss the structure and the stability of this phase and provide an estimate of the lattice parameter.Comment: 5 pages, 6 figures (major revision, typos corrected, references added

Data Mining to Uncover Heterogeneous Water Use Behaviors From Smart Meter Data

Knowledge on the determinants and patterns of water demand for different consumers supports the design of customized demand management strategies. Smart meters coupled with big data analytics tools create a unique opportunity to support such strategies. Yet, at present, the information content of smart meter data is not fully mined and usually needs to be complemented with water fixture inventory and survey data to achieve detailed customer segmentation based on end use water usage. In this paper, we developed a data‐driven approach that extracts information on heterogeneous water end use routines, main end use components, and temporal characteristics, only via data mining existing smart meter readings at the scale of individual households. We tested our approach on data from 327 households in Australia, each monitored with smart meters logging water use readings every 5 s. As part of the approach, we first disaggregated the household‐level water use time series into different end uses via Autoflow. We then adapted a customer segmentation based on eigenbehavior analysis to discriminate among heterogeneous water end use routines and identify clusters of consumers presenting similar routines. Results revealed three main water end use profile clusters, each characterized by a primary end use: shower, clothes washing, and irrigation. Time‐of‐use and intensity‐of‐use differences exist within each class, as well as different characteristics of regularity and periodicity over time. Our customer segmentation analysis approach provides utilities with a concise snapshot of recurrent water use routines from smart meter data and can be used to support customized demand management strategies.TU Berlin, Open-Access-Mittel - 201

Low power, compact charge coupled device signal processing system

A variety of charged coupled devices (CCDs) for performing programmable correlation for preprocessing environmental sensor data preparatory to its transmission to the ground were developed. A total of two separate ICs were developed and a third was evaluated. The first IC was a CCD chirp z transform IC capable of performing a 32 point DFT at frequencies to 1 MHz. All on chip circuitry operated as designed with the exception of the limited dynamic range caused by a fixed pattern noise due to interactions between the digital and analog circuits. The second IC developed was a 64 stage CCD analog/analog correlator for performing time domain correlation. Multiplier errors were found to be less than 1 percent at designed signal levels and less than 0.3 percent at the measured smaller levels. A prototype IC for performing time domain correlation was also evaluated