Linear scaling electronic structure calculations and accurate sampling with noisy forces

Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R. Krajewski and M. Parrinello, Phys.Rev. B71, 233105 (2005)] we introduce a novel statistical method for evaluating the inter-atomic forces which scales linearly with system size and is applicable also to metals. The method is based on exact decomposition of the fermionic determinant and on a mapping onto a field theoretical expression. We solve exactly the problem of sampling the Boltzmann distribution with noisy forces. This novel approach can be used in such diverse fields as quantum chromodynamics, quantum Monte Carlo or colloidal physics.Comment: 5 pages, 2 figure

Multiscaling analysis of high resolution space-time lidar-rainfall

In this study, we report results from scaling analysis of 2.5 m spatial and 1 s temporal resolution lidar-rainfall data. The high resolution spatial and temporal data from the same observing system allows us to investigate the variability of rainfall at very small scales ranging from few meters to ~1 km in space and few seconds to ~30 min in time. The results suggest multiscaling behaviour in the lidar-rainfall with the scaling regime extending down to the resolution of the data. The results also indicate the existence of a space-time transformation of the form <i>t</i>~<i>L<sup>z</sup></i> at very small scales, where <i>t</i> is the time lag, <i>L</i> is the spatial averaging scale and <i>z</i> is the dynamic scaling exponent

ALD grown zinc oxide with controllable electrical properties

The paper presents results for zinc oxide films grown at low temperature regime by Atomic Layer Deposition (ALD). We discuss electrical properties of such films and show that low temperature deposition results in oxygen-rich ZnO layers in which free carrier concentration is very low. For optimized ALD process it can reach the level of 10^15 cm-3, while mobility of electrons is between 20 and 50 cm2/Vs. Electrical parameters of ZnO films deposited by ALD at low temperature regime are appropriate for constructing of the ZnO-based p-n and Schottky junctions. We demonstrate that such junctions are characterized by the rectification ratio high enough to fulfill requirements of 3D memories and are deposited at temperature 100degC which makes them appropriate for deposition on organic substrates.Comment: 29 pages, 9 figures, 64 references, review pape

Comparative rainfall data analysis from two vertically pointing radars, an optical disdrometer, and a rain gauge

The authors present results of a comparative analysis of rainfall data from several ground-based instruments. The instruments include two vertically pointing Doppler radars, S-band and X-band, an optical disdrometer, and a tipping-bucket rain gauge. All instruments were collocated at the Iowa City Municipal Airport in Iowa City, Iowa, for a period of several months. The authors used the rainfall data derived from the four instruments to first study the temporal variability and scaling characteristics of rainfall and subsequently assess the instrumental effects on these derived properties. The results revealed obvious correspondence between the ground and remote sensors, which indicates the significance of the instrumental effect on the derived properties

Monoclonal antibodies against human astrocytomas and their reactivity pattern

The establishment of hybridomas after fusion of X63-Ag8.653 mouse myeloma cells and splenocytes from mice hyperimmunized against human astrocytomas is presented. The animals were primed with 5 × 106 chemically modified uncultured or cultured glioma cells. Six weeks after the last immunization step an intrasplenal booster injection was administrated and 3 days later the spleen cells were prepared for fusion experiments. According to the specificity analysis of the generated antibodies 7 hybridoma products (MUC 7-22, MUC 8-22, MUC 10-22, MUC 11-22, MUC 14-22, MUC 15-22 and MUC 2-63) react with gliomas, neuroblastomas and melanomas as well as with embryonic and fetal cells but do not recognize non-neurogenic tumors. The selected monoclonal antibodies (McAbs) of IgG1 and IgG2a isotypes are not extensively characterized but these antibodies have been demonstrated to be reactive with a panel of glioma cell lines with varying patterns of antigen distribution. Using the McAbs described above and a series of cryosections of glioma biopsies and paraffin sections of the same material as well as glioma cultures established from these, variable antigenic profiles among glioma cell populations could be demonstrated. From these results it is evident that there is not only a distinct degree of antigenic heterogeneity among and within brain tumors, but also that the pattern of antigenic expression can change continuously. Some of the glioma associated antigens recognized by the selected antibodies persist after fixation with methanol/acetone and Karnovsky's fixative and probably are oncoembryonic/oncofetal antigen(s). The data suggest that the use of McAbs recognizing tumor associated oncofetal antigens in immunohistochemistry facilitates objective typing of intracranial malignancies and precise analysis of fine needle brain/tumor biopsies in a sensitive and reproducible manner

Demonstrating high-precision photometry with a CubeSat: ASTERIA observations of 55 Cancri e

ASTERIA (Arcsecond Space Telescope Enabling Research In Astrophysics) is a 6U CubeSat space telescope (10 cm x 20 cm x 30 cm, 10 kg). ASTERIA's primary mission objective was demonstrating two key technologies for reducing systematic noise in photometric observations: high-precision pointing control and high-stabilty thermal control. ASTERIA demonstrated 0.5 arcsecond RMS pointing stability and $\pm$10 milliKelvin thermal control of its camera payload during its primary mission, a significant improvement in pointing and thermal performance compared to other spacecraft in ASTERIA's size and mass class. ASTERIA launched in August 2017 and deployed from the International Space Station (ISS) November 2017. During the prime mission (November 2017 -- February 2018) and the first extended mission that followed (March 2018 - May 2018), ASTERIA conducted opportunistic science observations which included collection of photometric data on 55 Cancri, a nearby exoplanetary system with a super-Earth transiting planet. The 55 Cancri data were reduced using a custom pipeline to correct CMOS detector column-dependent gain variations. A Markov Chain Monte Carlo (MCMC) approach was used to simultaneously detrend the photometry using a simple baseline model and fit a transit model. ASTERIA made a marginal detection of the known transiting exoplanet 55 Cancri e ($\sim2$~\Rearth), measuring a transit depth of $374\pm170$ ppm. This is the first detection of an exoplanet transit by a CubeSat. The successful detection of super-Earth 55 Cancri e demonstrates that small, inexpensive spacecraft can deliver high-precision photometric measurements.Comment: 23 pages, 9 figures. Accepted in A

The Measurement of Territorial Differences in the Information Society

Glutamine synthetase (GS, EC 6.3.1.2; also known as γ-glutamyl:ammonia ligase) catalyzes the ATP-dependent condensation of glutamate and ammonia to form glutamine. The enzyme has essential roles in different tissues and species, which have led to its consideration as a drug or an herbicide target. In this article, we describe studies aimed at the discovery of new antimicrobial agents targeting Mycobacterium tuberculosis, the causative pathogen of tuberculosis. A number of distinct classes of GS inhibitors with an IC50 of micromolar value or better were identified via high-throughput screening. A commercially available purine analogue similar to one of the clusters identified (the diketopurines), 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-yl-purine-2,6-dione, was also shown to inhibit the enzyme, with a measured IC50 of 2.5 ± 0.4 μM. Two X-ray structures are presented: one is a complex of the enzyme with the purine analogue alone (2.55-Å resolution), and the other includes the compound together with methionine sulfoximine phosphate, magnesium and phosphate (2.2-Å resolution). The former represents a relaxed, inactive conformation of the enzyme, while the latter is a taut, active one. These structures show that the compound binds at the same position in the nucleotide site, regardless of the conformational state. The ATP-binding site of the human enzyme differs substantially, explaining why it has an ∼ 60-fold lower affinity for this compound than the bacterial GS. As part of this work, we devised a new synthetic procedure for generating l-(SR)-methionine sulfoximine phosphate from l-(SR)-methionine sulfoximine, which will facilitate future investigations of novel GS inhibitors

High-Temperature Effective Potential of Noncommutative Scalar Field Theory: Reduction of Degree of Freedom by Noncommutativity

The renormalization of effective potentials for the noncommutative scalar field theory at high temperature are investigated to the two-loop approximation. The Feynman diagrams in evaluating the effective potential may be classified into two types: the planar diagrams and nonplanar diagrams. The nonplanar diagrams, which depend on the parameter of noncommutativity, do not appear in the one-loop potential. Despite their appearance in the two-loop level, they do not have an inclination to restore the symmetry breaking in the tree level, in contrast to the planar diagrams. This phenomenon is explained as a consequence of the drastic reduction of the degrees of freedom in the nonplanar diagrams when the thermal wavelength is smaller than the noncommutativity scale. Our results show that the nonplanar two-loop contribution to the effective potential can be neglected in comparsion with that from the planar diagrams.Comment: Latex, 17 pages, change the conclusion, improve the Englis

Asymptotics of Spinfoam Amplitude on Simplicial Manifold: Lorentzian Theory

The present paper studies the large-j asymptotics of the Lorentzian EPRL spinfoam amplitude on a 4d simplicial complex with an arbitrary number of simplices. The asymptotics of the spinfoam amplitude is determined by the critical configurations. Here we show that, given a critical configuration in general, there exists a partition of the simplicial complex into three type of regions R_{Nondeg}, R_{Deg-A}, R_{Deg-B}, where the three regions are simplicial sub-complexes with boundaries. The critical configuration implies different types of geometries in different types of regions, i.e. (1) the critical configuration restricted into R_{Nondeg}$implies a nondegenerate discrete Lorentzian geometry, (2) the critical configuration restricted into R_{Deg-A}$ is degenerate of type-A in our definition of degeneracy, but implies a nondegenerate discrete Euclidean geometry on R_{Deg-A}, (3) the critical configuration restricted into R_{Deg-B} is degenerate of type-B, and implies a vector geometry on R_{Deg-B}. With the critical configuration, we further make a subdivision of the regions R_{Nondeg} and R_{Deg-A} into sub-complexes (with boundary) according to their Lorentzian/Euclidean oriented 4-simplex volume V_4(v), such that sgn(V_4(v)) is a constant sign on each sub-complex. Then in the each sub-complex, the spinfoam amplitude at the critical configuration gives the Regge action in Lorentzian or Euclidean signature respectively on R_{Nondeg} or R_{Deg-A}. The Regge action reproduced here contains a sign factor sgn(V_4(v)) of the oriented 4-simplex volume. Therefore the Regge action reproduced here can be viewed a discretized Palatini action with on-shell connection. Finally the asymptotic formula of the spinfoam amplitude is given by a sum of the amplitudes evaluated at all possible critical configurations, which are the products of the amplitudes associated to different type of geometries.Comment: 54 pages, 2 figures, reference adde