Experimental determination of the state-dependent enhancement of the electron-positron momentum density in solids

The state-dependence of the enhancement of the electron-positron momentum density is investigated for some transition and simple metals (Cr, V, Ag and Al). Quantitative comparison with linearized muffin-tin orbital calculations of the corresponding quantity in the first Brillouin zone is shown to yield a measurement of the enhancement of the s, p and d states, independent of any parameterizations in terms of the electron density local to the positron. An empirical correction that can be applied to a first-principles state-dependent model is proposed that reproduces the measured state-dependence very well, yielding a general, predictive model for the enhancement of the momentum distribution of positron annihilation measurements, including those of angular correlation and coincidence Doppler broadening techniques

Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.

A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has demonstrated vanishing HOMO-LUMO gaps for these systems, which is generally attributed to the treatment of exchange in the functional used. The present work shows that the vanishing gap is, in fact, an electrostatic artefact of the method used to prepare the system. Practical solutions for ensuring the gap is maintained when the system size is increased are demonstrated. This work has important implications for the use of large-scale density-functional theory in biomolecular systems, particularly in the simulation of photoemission, optical absorption and electronic transport, all of which depend critically on differences between energies of molecular orbitals.Comment: 13 pages, 4 figure

Predicting solvatochromic shifts and colours of a solvated organic dye: the example of nile red

The solvatochromic shift, as well as the change in colour of the simple organic dye nile red, is studied in two polar and two non-polar solvents in the context of large-scale time-dependent density-functional theory (TDDFT) calculations treating large parts of the solvent environment from first principles. We show that an explicit solvent representation is vital to resolve absorption peak shifts between nile red in n-hexane and toluene, as well as acetone and ethanol. The origin of the failure of implicit solvent models for these solvents is identified as being due to the strong solute-solvent interactions in form of π-stacking and hydrogen bonding in the case of toluene and ethanol. We furthermore demonstrate that the failures of the computationally inexpensive Perdew-Burke-Ernzerhof (PBE) functional in describing some features of the excited state potential energy surface of the S1 state of nile red can be corrected for in a straightforward fashion, relying only on a small number of calculations making use of more sophisticated range-separated hybrid functionals. The resulting solvatochromic shifts and predicted colours are in excellent agreement with experiment, showing the computational approach outlined in this work to yield very robust predictions of optical properties of dyes in solution

View-Independent Working Memory Representations of Artificial Shapes in Prefrontal and Posterior Regions of the Human Brain

Traditional views of visual working memory postulate that memorized contents are stored in dorsolateral prefrontal cortex using an adaptive and flexible code. In contrast, recent studies proposed that contents are maintained by posterior brain areas using codes akin to perceptual representations. An important question is whether this reflects a difference in the level of abstraction between posterior and prefrontal representations. Here we investigated whether neural representations of visual working memory contents are view-independent, as indicated by rotation-invariance. Using fMRI and multivariate pattern analyses, we show that when subjects memorize complex shapes, both posterior and frontal brain regions maintain the memorized contents using a rotation-invariant code. Importantly, we found the representations in frontal cortex to be localized to the frontal eye fields rather than dorsolateral prefrontal cortices. Thus, our results give evidence for the view-independent storage of complex shapes in distributed representations across posterior and frontal brain regions

Performance of AAOmega: the AAT multi-purpose fibre-fed spectrograph

AAOmega is the new spectrograph for the 2dF fibre-positioning system on the Anglo-Australian Telescope. It is a bench-mounted, double-beamed design, using volume phase holographic (VPH) gratings and articulating cameras. It is fed by 392 fibres from either of the two 2dF field plates, or by the 512 fibre SPIRAL integral field unit (IFU) at Cassegrain focus. Wavelength coverage is 370 to 950nm and spectral resolution 1,000-8,000 in multi-Object mode, or 1,500-10,000 in IFU mode. Multi-object mode was commissioned in January 2006 and the IFU system will be commissioned in June 2006. The spectrograph is located off the telescope in a thermally isolated room and the 2dF fibres have been replaced by new 38m broadband fibres. Despite the increased fibre length, we have achieved a large increase in throughput by use of VPH gratings, more efficient coatings and new detectors - amounting to a factor of at least 2 in the red. The number of spectral resolution elements and the maximum resolution are both more than doubled, and the stability is an order of magnitude better. The spectrograph comprises: an f/3.15 Schmidt collimator, incorporating a dichroic beam-splitter; interchangeable VPH gratings; and articulating red and blue f/1.3 Schmidt cameras. Pupil size is 190mm, determined by the competing demands of cost, obstruction losses, and maximum resolution. A full suite of VPH gratings has been provided to cover resolutions 1,000 to 7,500, and up to 10,000 at particular wavelengths.Comment: 13 pages, 4 figures; presented at SPIE, Astronomical Telescopes and Instrumentation, 24 - 31 May 2006, Orlando, Florida US

The electronic structure of {\em R}NiC2_2 intermetallic compounds

First-principles calculations of the electronic structure of members of the $R$NiC$_2$ series are presented, and their Fermi surfaces investigated for nesting propensities which might be linked to the charge-density waves exhibited by certain members of the series ($R$ = Sm, Gd and Nd). Calculations of the generalized susceptibility, $\chi_{0}({\bf q},\omega)$, show strong peaks at the same ${\bf q}$-vector in both the real and imaginary parts for these compounds. Moreover, this peak occurs at a wavevector which is very close to that experimentally observed in SmNiC$_2$. In contrast, for LaNiC$_2$ (which is a superconductor below 2.7K) as well as for ferromagnetic SmNiC$_2$, there is no such sharp peak. This could explain the absence of a charge-density wave transition in the former, and the destruction of the charge-density wave that has been observed to accompany the onset of ferromagnetic order in the latter.Comment: 5 pages, 7 figures. Accepted for publication in Phys. Rev.

Actors that Unify Threads and Events

There is an impedance mismatch between message-passing concurrency and virtual machines, such as the JVM. VMs usually map their threads to heavyweight OS processes. Without a lightweight process abstraction, users are often forced to write parts of concurrent applications in an event-driven style which obscures control flow, and increases the burden on the programmer. In this paper we show how thread-based and event-based programming can be unified under a single actor abstraction. Using advanced abstraction mechanisms of the Scala programming language, we implemented our approach on unmodified JVMs. Our programming model integrates well with the threading model of the underlying VM

The stability of a two-dimensional vorticity filament under uniform strain

The quantitative effects of uniform strain and background rotation on the stability of a strip of constant vorticity (a simple shear layer) are examined. The thickness of the strip decreases in time under the strain, so it is necessary to formulate the linear stability analysis for a time-dependent basic flow. The results show that even a strain rate γ (scaled with the vorticity of the strip) as small as 0.25 suppresses the conventional Rayleigh shear instability mechanism, in the sense that the r.m.s. wave steepness cannot amplify by more than a certain factor, and must eventually decay. For γ < 0.25 the amplification factor increases as γ decreases; however, it is only 3 when γ e 0.065. Numerical simulations confirm the predictions of linear theory at small steepness and predict a threshold value necessary for the formation of coherent vortices. The results help to explain the impression from numerous simulations of two-dimensional turbulence reported in the literature that filaments of vorticity infrequently roll up into vortices. The stabilization effect may be expected to extend to two- and three-dimensional quasi-geostrophic flows