Coulombic Energy Transfer and Triple Ionization in Clusters

Using neon and its dimer as a specific example, it is shown that excited Auger decay channels that are electronically stable in the isolated monomer can relax in a cluster by electron emission. The decay mechanism, leading to the formation of a tricationic cluster, is based on an efficient energy-transfer process from the excited, dicationic monomer to a neighbor. The decay is ultrafast and expected to be relevant to numerous physical phenomena involving core holes in clusters and other forms of spatially extended atomic and molecular matter.Comment: 5 pages, 1 figure, to be published in PR

Review of biorthogonal coupled cluster representations for electronic excitation

Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an associated set of states biorthogonal to the CE states, the latter being essentially configuration interaction (CI) configurations. The bCC representation generates a non-hermitian secular matrix, the eigenvalues representing excitation energies, while the corresponding spectral intensities are to be derived from both the left and right eigenvectors. Using the perspective of the bCC representation, a systematic and comprehensive analysis of the excited-state CC methods is given, extending and generalizing previous such studies. Here, the essential topics are the truncation error characteristics and the separability properties, the latter being crucial for designing size-consistent approximation schemes. Based on the general order relations for the bCC secular matrix and the (left and right) eigenvector matrices, formulas for the perturbation-theoretical (PT) order of the truncation errors (TEO) are derived for energies, transition moments, and property matrix elements of arbitrary excitation classes and truncation levels. In the analysis of the separability properties of the transition moments, the decisive role of the so-called dual ground state is revealed. Due to the use of CE states the bCC approach can be compared to so-called intermediate state representation (ISR) methods based exclusively on suitably orthonormalized CE states. As the present analysis shows, the bCC approach has decisive advantages over the conventional CI treatment, but also distinctly weaker TEO and separability properties in comparison with a full (and hermitian) ISR method

Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component TCOs formed from solid-solutions of ZnO, In2O3, Ga2O3 and Al2O3, with a particular emphasis on the contributions of materials modelling, primarily based on Density Functional Theory. In particular, we highlight three major results from our work: (i) the fundamental principles governing the crystal structures of multi-component oxide structures including (In2O3)(ZnO)n, named IZO, and (In2O3)m(Ga2O3)l(ZnO)n, named IGZO; (ii) the relationship between elemental composition and optical and electrical behaviour, including valence band alignments; (iii) the high-performance of amorphous oxide semiconductors. From these advances, the challenge of the rational design of novel electroceramic materials is discussed.Comment: Part of a themed issue of Journal of Physics: Condensed Matter on "Semiconducting Oxides". In Press (2011

Symmetric Informationally Complete Measurements of Arbitrary Rank

There has been much interest in so-called SIC-POVMs: rank 1 symmetric informationally complete positive operator valued measures. In this paper we discuss the larger class of POVMs which are symmetric and informationally complete but not necessarily rank 1. This class of POVMs is of some independent interest. In particular it includes a POVM which is closely related to the discrete Wigner function. However, it is interesting mainly because of the light it casts on the problem of constructing rank 1 symmetric informationally complete POVMs. In this connection we derive an extremal condition alternative to the one derived by Renes et al.Comment: Contribution to proceedings of International Conference on Quantum Optics, Minsk, 200

Experimental manifestations of the Nb^{4+}-O^{-} polaronic excitons in KTa_{0.988}Nb_{0.012}O_{3}

The formation of the photo-polaronic excitons in ABO_{3} perovskite type oxides has been detected experimentally by means of the photoinduced electron paramagnetic resonance studies of KTa_{0.998}Nb_{0.012}O_{3} crystals. The corresponding microwave X-band spectrum at T < 10 K consists of a narrow, nearly isotropic signal located at g ~ 2 and a strongly anisotropic component. The first signal, which has a rich structure due to hyperfine interactions with the lattice nuclei, is attributed to the single trapped charge carriers: the electrons and/or the holes. The anisotropic spectrum is caused by the axial centers oriented along the C_{4} pseudo-cubic principal crystalline axes. The spectrum angular dependence can be described well by an axial center with S = 1, g_{\parallel) = 0.82, g_{\perp} = 0.52 and D = 0.44 cm^{-1}. The anisotropic spectrum is attributed to the Nb^{4+}-O^{-} polaronic excitons. The temperature dependence of the anisotropic component is characterized by two activation energies: the internal dynamics activation E_{a1} = 3.7\pm0.5 meV, which makes the EPR spectrum unobservable above 10 K, and the destruction energy E_{a2} = 52\pm4 meV. By comparing the anisotropic photo-EPR spectrum and the photoinduced optical absorption temperature dependencies, we found that the Nb^{4+}-O^{-} polaronic excitons also manifested themselves via the ~0.7 eV wide absorption band arising under UV light excitation in the weakly concentrated KTaO_{3}:Nb crystals.Comment: PDF, 15 pages, 6 figures (submitted to Physical review B

280 one-opposition near-Earth asteroids recovered by the EURONEAR with the <i>Isaac Newton</i> Telescope

Context. One-opposition near-Earth asteroids (NEAs) are growing in number, and they must be recovered to prevent loss and mismatch risk, and to improve their orbits, as they are likely to be too faint for detection in shallow surveys at future apparitions. Aims. We aimed to recover more than half of the one-opposition NEAs recommended for observations by the Minor Planet Center (MPC) using the Isaac Newton Telescope (INT) in soft-override mode and some fractions of available D-nights. During about 130 h in total between 2013 and 2016, we targeted 368 NEAs, among which 56 potentially hazardous asteroids (PHAs), observing 437 INT Wide Field Camera (WFC) fields and recovering 280 NEAs (76% of all targets). Methods. Engaging a core team of about ten students and amateurs, we used the THELI, Astrometrica, and the Find_Orb software to identify all moving objects using the blink and track-and-stack method for the faintest targets and plotting the positional uncertainty ellipse from NEODyS. Results. Most targets and recovered objects had apparent magnitudes centered around V ~ 22.8 mag, with some becoming as faint as V ~ 24 mag. One hundred and three objects (representing 28% of all targets) were recovered by EURONEAR alone by Aug. 2017. Orbital arcs were prolonged typically from a few weeks to a few years; our oldest recoveries reach 16 years. The O−C residuals for our 1854 NEA astrometric positions show that most measurements cluster closely around the origin. In addition to the recovered NEAs, 22 000 positions of about 3500 known minor planets and another 10 000 observations of about 1500 unknown objects (mostly main-belt objects) were promptly reported to the MPC by our team. Four new NEAs were discovered serendipitously in the analyzed fields and were promptly secured with the INT and other telescopes, while two more NEAs were lost due to extremely fast motion and lack of rapid follow-up time. They increase the counting to nine NEAs discovered by the EURONEAR in 2014 and 2015. Conclusions. Targeted projects to recover one-opposition NEAs are efficient in override access, especially using at least two-meter class and preferably larger field telescopes located in good sites, which appear even more efficient than the existing surveys

Transkingdom Networks: A Systems Biology Approach to Identify Causal Members of Host-Microbiota Interactions

Improvements in sequencing technologies and reduced experimental costs have resulted in a vast number of studies generating high-throughput data. Although the number of methods to analyze these "omics" data has also increased, computational complexity and lack of documentation hinder researchers from analyzing their high-throughput data to its true potential. In this chapter we detail our data-driven, transkingdom network (TransNet) analysis protocol to integrate and interrogate multi-omics data. This systems biology approach has allowed us to successfully identify important causal relationships between different taxonomic kingdoms (e.g. mammals and microbes) using diverse types of data

CARS: the CFHTLS-Archive-Research Survey; I. Five-band multi-colour data from 37 sq. deg. CFHTLS-Wide observations

We present the CFHTLS-Archive-Research Survey (CARS). It is a virtual multi-colour survey based on public archive images from the CFHT-Legacy-Survey. Our main scientific interests in CARS are optical searches for galaxy clusters from low to high redshift and their subsequent study with photometric and weak-gravitational lensing techniques. As a first step of the project we present multi-colour catalogues from 37 sq. degrees of the CFHTLS-Wide component. Our aims are to create astrometrically and photometrically well calibrated co-added images. Second goal are five-band (u*, g', r', i', z') multi-band catalogues with an emphasis on reliable estimates for object colours. These are subsequently used for photometric redshift estimates. The article explains in detail data processing, multi-colour catalogue creation and photometric redshift estimation. Furthermore we apply a novel technique, based on studies of the angular galaxy cross-correlation function, to quantify the reliability of photo-z's. The accuracy of our high-confidence photo-z sample (10-15 galaxies per sq. arcmin) is estimated to $\sigma_{\Delta_z/(1+z)}\approx 0.04-0.05$ up to i'<24 with typically only 1-3% outliers. Interested users can obtain access to our data by request to the authors.Comment: 31 pages, 18 figures, 6 tables; accepted for publication by A&A main journa

The dynamical Green's function and an exact optical potential for electron-molecule scattering including nuclear dynamics

We derive a rigorous optical potential for electron-molecule scattering including the effects of nuclear dynamics by extending the common many-body Green's function approach to optical potentials beyond the fixed-nuclei limit for molecular targets. Our formalism treats the projectile electron and the nuclear motion of the target molecule on the same footing whereby the dynamical optical potential rigorously accounts for the complex many-body nature of the scattering target. One central result of the present work is that the common fixed-nuclei optical potential is a valid adiabatic approximation to the dynamical optical potential even when projectile and nuclear motion are (nonadiabatically) coupled as long as the scattering energy is well below the electronic excitation thresholds of the target. For extremely low projectile velocities, however, when the cross sections are most sensitive to the scattering potential, we expect the influences of the nuclear dynamics on the optical potential to become relevant. For these cases, a systematic way to improve the adiabatic approximation to the dynamical optical potential is presented that yields non-local operators with respect to the nuclear coordinates.Comment: 22 pages, no figures, accepted for publ., Phys. Rev.