Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and effective cluster interactions, the CE is exact if infinite, but is tractable only if truncated. Yet until now a truncation procedure was not well-defined and did not guarantee a reliable truncated CE. We present an optimal truncation procedure for CE basis sets that provides reliable thermodynamics. We then exemplify its importance in Ni$_3$V, where the CE has failed unpredictably, and now show agreement to a range of measured values, predict new low-energy structures, and explain the cause of previous failures.Comment: 4 pages, 2 figure

Observability of counterpropagating modes at fractional-quantum-Hall edges

When the bulk filling factor is equal to 1 - 1/m with m odd, at least one counterpropagating chiral collective mode occurs simultaneously with magnetoplasmons at the edge of fractional-quantum-Hall samples. Initial experimental searches for an additional mode were unsuccessful. In this paper, we address conditions under which its observation should be expected in experiments where the electronic system is excited and probed by capacitive coupling. We derive realistic expressions for the velocity of the slow counterpropagating mode, starting from a microscopic calculation which is simplified by a Landau-Silin-like separation between long-range Hartree and residual interactions. The microscopic calculation determines the stiffness of the edge to long-wavelength neutral excitations, which fixes the slow-mode velocity, and the effective width of the edge region, which influences the magnetoplasmon dispersion.Comment: 18 pages, RevTex, 6 figures, final version to be published in Physical Review

Representability problems for coarse-grained water potentials

The use of an effective intermolecular potential often involves a compromise between more accurate, complex functional forms and more tractable simple representations. To study this choice in detail, we systematically derive coarse-grained isotropic pair potentials that accurately reproduce the oxygen-oxygen radial distribution function of the TIP4P-Ew water model at state points over density ranges from 0.88-1.30g/cc and temperature ranges from 235K-310K. Although by construction these effective potentials correctly represent the isothermal compressibility of TIP4P-Ew water, they do not accurately resolve other thermodynamic properties such as the virial pressure, the internal energy or thermodynamic anomalies. Because at a given state point the pair potential that reproduces the pair structure is unique, we have therefore explicitly demonstrated that it is impossible to simultaneously represent the pair-structure and several key equilibrium thermodynamic properties of water with state-point dependent radially symmetric pair potentials. We argue that such representability problems are related to, but different from, more widely acknowledged transferability problems, and discuss in detail the implications this has for the modeling of water and other liquids by coarse-grained potentials. Nevertheless, regardless of thermodynamic inconsistencies, the state-point dependent effective potentials for water do generate structural and dynamical anomalies.Comment: 22 page

Stress in nurses : stress-related affect and its determinants examined over the nursing day

Peer reviewedPostprin

Bondi flow from a slowly rotating hot atmosphere

A supermassive black hole in the nucleus of an elliptical galaxy at the centre of a cool-core group or cluster of galaxies is immersed in hot gas. Bondi accretion should occur at a rate determined by the properties of the gas at the Bondi radius and the mass of the black hole. X-ray observations of massive nearby elliptical galaxies, including M87 in the Virgo cluster, indicate a Bondi accretion rate Mdot which roughly matches the total kinetic power of the jets, suggesting that there is a tight coupling between the jet power and the mass accretion rate. While the Bondi model considers non-rotating gas, it is likely that the external gas has some angular momentum, which previous studies have shown could decrease the accretion rate drastically. We investigate here the possibility that viscosity acts at all radii to transport angular momentum outward so that the accretion inflow proceeds rapidly and steadily. The situation corresponds to a giant Advection Dominated Accretion Flow (ADAF) which extends from beyond the Bondi radius down to the black hole. We find solutions of the ADAF equations in which the gas accretes at just a factor of a few less than Mdot. These solutions assume that the atmosphere beyond the Bondi radius rotates with a sub-Keplerian velocity and that the viscosity parameter is large, alpha~0.1. The infall time of the ADAF solutions is no more than a few times the free-fall time. Thus the accretion rate at the black hole is closely coupled to the surrounding gas, enabling tight feedback to occur. We show that jet powers of a few per cent of Mdot c^2 are expected if either a fraction of the accretion power is channeled into the jet or the black hole spin energy is tapped by a strong magnetic field pressed against the black hole by the pressure of the accretion flow.(Truncated)Comment: 10 pages, 6 figures, MNRAS, in pres

Complete genome sequence of the encephalomyelitic Burkholderia pseudomallei strain MSHR305

We describe the complete genome sequence of Burkholderia pseudomallei MSHR305, a clinical isolate taken from a fatal encephalomyelitis case, a rare form of melioidosis. This sequence will be used for comparisons to identify the genes that are involved in neurological cases

Complete genome sequence of the encephalomyelitic Burkholderia pseudomallei strain MSHR305

We describe the complete genome sequence of Burkholderia pseudomallei MSHR305, a clinical isolate taken from a fatal encephalomyelitis case, a rare form of melioidosis. This sequence will be used for comparisons to identify the genes that are involved in neurological cases

Coulomb correlation effects in semiconductor quantum dots: The role of dimensionality

We study the energy spectra of small three-dimensional (3D) and two-dimensional (2D) semiconductor quantum dots through different theoretical approaches (single-site Hubbard and Hartree-Fock hamiltonians); in the smallest dots we also compare with exact results. We find that purely 2D models often lead to an inadequate description of the Coulomb interaction existing in realistic structures, as a consequence of the overestimated carrier localization. We show that the dimensionality of the dots has a crucial impact on (i) the accuracy of the predicted addition spectra; (ii) the range of validity of approximate theoretical schemes. When applied to realistic 3D geometries, the latter are found to be much more accurate than in the corresponding 2D cases for a large class of quantum dots; the single-site Hubbard hamiltonian is shown to provide a very effective and accurate scheme to describe quantum dot spectra, leading to good agreement with experiments.Comment: LaTeX 2.09, RevTeX, 25 pages, 9 Encapsulated Postscript figures. To be published in Physical Review