Transition metal oxides using quantum Monte Carlo

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matte

Integration of remote sensing and surface geophysics in the detection of faults

Remote sensing was included in a comprehensive investigation of the use of geophysical techniques to aid in underground mine placement. The primary objective was to detect faults and slumping, features which, due to structural weakness and excess water, cause construction difficulties and safety hazards in mine construction. Preliminary geologic reconnaissance was performed on a potential site for an underground oil shale mine in the Piceance Creek Basin of Colorado. LANDSAT data, black and white aerial photography and 3 cm radar imagery were obtained. LANDSAT data were primarily used in optical imagery and digital tape forms, both of which were analyzed and enhanced by computer techniques. The aerial photography and radar data offered supplemental information. Surface linears in the test area were located and mapped principally from LANDSAT data. A specific, relatively wide, linear pointed directly toward the test site, but did not extend into it. Density slicing, ratioing, and edge enhancement of the LANDSAT data all indicated the existence of this linear. Radar imagery marginally confirmed the linear, while aerial photography did not confirm it

Determination of gamma-ray widths in 15^{15}N using nuclear resonance fluorescence

The stable nucleus $^{15}$N is the mirror of $^{15}$O, the bottleneck in the hydrogen burning CNO cycle. Most of the $^{15}$N level widths below the proton emission threshold are known from just one nuclear resonance fluorescence (NRF) measurement, with limited precision in some cases. A recent experiment with the AGATA demonstrator array determined level lifetimes using the Doppler Shift Attenuation Method (DSAM) in $^{15}$O. As a reference and for testing the method, level lifetimes in $^{15}$N have also been determined in the same experiment. The latest compilation of $^{15}$N level properties dates back to 1991. The limited precision in some cases in the compilation calls for a new measurement in order to enable a comparison to the AGATA demonstrator data. The widths of several $^{15}$N levels have been studied with the NRF method. The solid nitrogen compounds enriched in $^{15}$N have been irradiated with bremsstrahlung. The $\gamma$-rays following the deexcitation of the excited nuclear levels were detected with four HPGe detectors. Integrated photon-scattering cross sections of ten levels below the proton emission threshold have been measured. Partial gamma-ray widths of ground-state transitions were deduced and compared to the literature. The photon scattering cross sections of two levels above the proton emission threshold, but still below other particle emission energies have also been measured, and proton resonance strengths and proton widths were deduced. Gamma and proton widths consistent with the literature values were obtained, but with greatly improved precision.Comment: Final published version, minor grammar changes, 10 pages, 4 figures, 8 tables; An addendum is published where the last section is revised: T. Sz\"ucs and P. Mohr, Phys. Rev. C 92, 044328 (2015) [arXiv:1510.04956

Dynamics of mesoscopic precipitate lattices in phase separating alloys under external load

We investigate, via three-dimensional atomistic computer simulations, phase separation in an alloy under external load. A regular two-dimensional array of cylindrical precipitates, forming a mesoscopic precipitate lattice, evolves in the case of applied tensile stress by the movement of mesoscopic lattice defects. A striking similarity to ordinary crystals is found in the movement of "meso-dislocations", but new mechanisms are also observed. Point defects such as "meso-vacancies" or "meso-interstitials" are created or annihilated locally by merging and splitting of precipitates. When the system is subjected to compressive stress, we observe stacking faults in the mesoscopic one-dimensional array of plate-like precipitates.Comment: 4 pages, 4 figures, REVTE

Quantum radiation reaction force on a one-dimensional cavity with two relativistic moving mirrors

We consider a real massless scalar field inside a cavity with two moving mirrors in a two-dimensional spacetime, satisfying Dirichlet boundary condition at the instantaneous position of the boundaries, for arbitrary and relativistic laws of motion. Considering vacuum as the initial field state, we obtain formulas for the exact value of the energy density of the field and the quantum force acting on the boundaries, which extend results found in previous papers. For the particular cases of a cavity with just one moving boundary, non-relativistic velocities, or in the limit of infinity length of the cavity (a single mirror), our results coincide with those found in the literature.Comment: 6 pages 9 figure

Bromination of Graphene and Graphite

We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to the graphene sheet with an extremely strong molecular dipole. The resultant Br+-Br- has an empty pz-orbital located in the graphene electronic pi-cloud. Bromination opens a small (86meV) band gap and strongly dopes the graphene. In contrast, in graphite we find Br2 is most stable parallel to the carbon layers with a slightly weaker associated charge transfer and no molecular dipole. We identify a minimum stable Br2 concentration in graphite, finding low density bromination to be endothermic. Graphene may be a useful substrate for stabilising normally unstable transient molecular states

Artificial neural networks for 3D cell shape recognition from confocal images

We present a dual-stage neural network architecture for analyzing fine shape details from microscopy recordings in 3D. The system, tested on red blood cells, uses training data from both healthy donors and patients with a congenital blood disease. Characteristic shape features are revealed from the spherical harmonics spectrum of each cell and are automatically processed to create a reproducible and unbiased shape recognition and classification for diagnostic and theragnostic use.Comment: 17 pages, 8 figure

Relaxation dynamics and colossal magnetocapacitive effect in CdCr2S4

A thorough investigation of the relaxational dynamics in the recently discovered multiferroic CdCr2S4 showing a colossal magnetocapacitive effect has been performed. Broadband dielectric measurements without and with external magnetic fields up to 10 T provide clear evidence that the observed magnetocapacitive effect stems from enormous changes of the relaxation dynamics induced by the development of magnetic order.Comment: 4 pages, 4 figure

The Blind Watchmaker Network: Scale-freeness and Evolution

It is suggested that the degree distribution for networks of the cell-metabolism for simple organisms reflects an ubiquitous randomness. This implies that natural selection has exerted no or very little pressure on the network degree distribution during evolution. The corresponding random network, here termed the blind watchmaker network has a power-law degree distribution with an exponent gamma >= 2. It is random with respect to a complete set of network states characterized by a description of which links are attached to a node as well as a time-ordering of these links. No a priory assumption of any growth mechanism or evolution process is made. It is found that the degree distribution of the blind watchmaker network agrees very precisely with that of the metabolic networks. This implies that the evolutionary pathway of the cell-metabolism, when projected onto a metabolic network representation, has remained statistically random with respect to a complete set of network states. This suggests that even a biological system, which due to natural selection has developed an enormous specificity like the cellular metabolism, nevertheless can, at the same time, display well defined characteristics emanating from the ubiquitous inherent random element of Darwinian evolution. The fact that also completely random networks may have scale-free node distributions gives a new perspective on the origin of scale-free networks in general.Comment: 5 pages, 3 figure

Stabilized lasers for advanced gravitational wave detectors

Second generation gravitational wave detectors require high power lasers with more than 100 W of output power and with very low temporal and spatial fluctuations. To achieve the demanding stability levels required, low noise techniques and adequate control actuators have to be part of the high power laser design. In addition feedback control and passive noise filtering is used to reduce the fluctuations in the so-called prestabilized laser system (PSL). In this paper, we discuss the design of a 200 W PSL which is under development for the Advanced LIGO gravitational wave detector and will present the first results. The PSL noise requirements for advanced gravitational wave detectors will be discussed in general and the stabilization scheme proposed for the Advanced LIGO PSL will be described