Magnetic neutron scattering from transition metal alloys

Imperial Users onl

Rules for Minimal Atomic Multipole Expansion of Molecular Fields

A non-empirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.Comment: 3.5 pages, 3 color PS figures embedde

Excitations in time-dependent density-functional theory

An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not. The approximation yields simple expressions for G\"orling-Levy perturbation theory results, and a method for estimating expectation values of the unknown exchange-correlation kernel.Comment: 4 pages, 1 tabl

A combined R-matrix eigenstate basis set and finite-differences propagation method for the time-dependent Schr\"{od}dinger equation: the one-electron case

In this work we present the theoretical framework for the solution of the time-dependent Schr\"{o}dinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron's coordinates separated over two regions, that is regions $I$ and $II$. In region $I$ the solution of the TDSE is obtained by an R-matrix basis set representation of the time-dependent wavefunction. In region $II$ a grid representation of the wavefunction is considered and propagation in space and time is obtained through the finite-differences method. It appears this is the first time a combination of basis set and grid methods has been put forward for tackling multi-region time-dependent problems. In both regions, a high-order explicit scheme is employed for the time propagation. While, in a purely hydrogenic system no approximation is involved due to this separation, in multi-electron systems the validity and the usefulness of the present method relies on the basic assumption of R-matrix theory, namely that beyond a certain distance (encompassing region $I$) a single ejected electron is distinguishable from the other electrons of the multi-electron system and evolves there (region II) effectively as a one-electron system. The method is developed in detail for single active electron systems and applied to the exemplar case of the hydrogen atom in an intense laser field.Comment: 13 pages, 6 figures, submitte

Archean foreland basin tectonics in the Witwatersrand, South Africa

The Witwatersrand Basin of South Africa is the best-known of Archean sedimentary basins and contains some of the largest gold reserves in the world. Sediments in the basin include a lower flysch-type sequence and an upper molassic facies, both of which contain abundant silicic volcanic detritus. The strata are thicker and more proximal on the northwestern side of the basin which is, at least locally, bound by thrust faults. These features indicate that the Witwatersrand strata may have been deposited in a foreland basin and a regional geologic synthesis suggests that this basin developed initially on the cratonward side of an Andean-type arc. Remarkably similar Phanerozoic basins may be found in the southern Andes above zones of shallow subduction. It is suggested that the continental collision between the Kaapvaal and Zimbabwe Cratons at about 2.7 Ga caused further subsidence and deposition in the Witwatersrand Basin. Regional uplift during this later phase of development placed the basin on the cratonward edge of a collision-related plateau, now represented by the Limpopo Province. Similarities are seen between this phase of Witwatersrand Basin evolution and that of active basins north of the Tibetan Plateau. The geologic evidence does not agree with earlier suggestions that the Witwatersrand strata were deposited in a rift or half-graben

Chest X-Ray interpretation: agreement between consultant radiologists and a reporting radiographer in clinical practice in the United Kingdom

Rationale: Driven by developing technology and an ageing population, radiology has witnessed an unprecedented rise in workload. One response to this in the United Kingdom has been to train radiographers to undertake clinical reporting. Accurate interpretation of imaging is crucial to allow clinicians' to correctly manage and treat patients. Methods: A random sample of cases (n=100) was selected from a consecutive series of 1,000 chest x-ray reports produced by a radiographer in clinical practice using a simple computer generated algorithm. Due to the high level of observer variation which is apparent when interpreting chest x-rays, three consultant radiologists were also included to establish the rate of inter-observer variation between radiologists, which was then used as the baseline. Fifty images were interpreted by each radiologist who examined the radiographer report for accuracy and agreement, with 50% duplication of cases between radiologists to determine inter-radiologist variation. The radiologists performed their evaluation independently and blinded to the proportion of cases receiving multiple radiologist opinions. Inter-observer agreement analysis using Kappa was performed to determine consistency among observers. Results: Disagreement was found between the radiologist and radiographer in 7 cases, which in three instances showed agreement between one radiologist and the radiographer. Inter-observer agreement (Kappa statistic) between the three radiologists and the reporting radiographer was found to be almost perfect, K=0.91, 95% confidence interval (0.79,1.0), K=0.91 (0.78,1.0) and K=0.83 (0.68,0.99) respectively. Inter-radiologist agreement was also almost perfect, K=0.82 (0.57,1.0) and K=0.91 (0.75,1.0). Conclusion: The level of inter-observer agreement between radiologist and reporting radiographer chest x-ray interpretation compares favourably with inter-radiologist variation

Half-Life of 14^{14}O

We have measured the half-life of $^{14}$O, a superallowed $(0^{+} \to 0^{+})$ $\beta$ decay isotope. The $^{14}$O was produced by the $^{12}$C($^{3}$He,n)$^{14}$O reaction using a carbon aerogel target. A low-energy ion beam of $^{14}$O was mass separated and implanted in a thin beryllium foil. The beta particles were counted with plastic scintillator detectors. We find $t_{1/2} = 70.696\pm 0.052$ s. This result is $1.5\sigma$ higher than an average value from six earlier experiments, but agrees more closely with the most recent previous measurement.Comment: 10 pages, 5 figure

Confinement effects in a guided-wave interferometer with millimeter-scale arm separation

Guided-wave atom interferometers measure interference effects using atoms held in a confining potential. In one common implementation, the confinement is primarily two-dimensional, and the atoms move along the nearly free dimension under the influence of an off-resonant standing wave laser beam. In this configuration, residual confinement along the nominally free axis can introduce a phase gradient to the atoms that limits the arm separation of the interferometer. We experimentally investigate this effect in detail, and show that it can be alleviated by having the atoms undergo a more symmetric motion in the guide. This can be achieved by either using additional laser pulses or by allowing the atoms to freely oscillate in the potential. Using these techniques, we demonstrate interferometer measurement times up to 72 ms and arm separations up to 0.42 mm with a well controlled phase, or times of 0.91 s and separations of 1.7 mm with an uncontrolled phase.Comment: 14 pages, 6 figure