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An \emph{ab initio} method for locating characteristic potential energy minima of liquids

It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf 56}, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric classification of potential energy valleys. Since the random valleys are numerically dominant and uniform in their macroscopic potential properties, only a few quenches are necessary to establish these properties. Here we describe an efficient technique for doing this. Quenches are done from easily generated "stochastic" configurations, in which the nuclei are distributed uniformly within a constraint limiting the closeness of approach. For metallic Na with atomic pair potential interactions, it is shown that quenches from stochastic configurations and quenches from equilibrium liquid Molecular Dynamics (MD) configurations produce statistically identical distributions of the structural potential energy. Again for metallic Na, it is shown that DFT quenches from stochastic configurations provide the parameters which calibrate the Hamiltonian. A statistical mechanical analysis shows how the underlying potential properties can be extracted from the distributions found in quenches from stochastic configurations

Adiabatic and Non-Adiabatic Contributions to the Free Energy from the Electron-Phonon Interaction for Na, K, Al, and Pb

We calculate the adiabatic contributions to the free energy due to the electron--phonon interaction at intermediate temperatures, $0 \leqslant k_{B} T < \epsilon_{F}$ for the elemental metals Na, K, Al, and Pb. Using our previously published results for the nonadiabatic contributions we show that the adiabatic contribution, which is proportional to $T^{2}$ at low temperatures and goes as $T^{3}$ at high temperatures, dominates the nonadiabatic contribution for temperatures above a cross--over temperature, $T_{c}$, which is between 0.5 and 0.8 $T_{m}$, where $T_{m}$ is the melting temperature of the metal. The nonadiabatic contribution falls as $T^{-1}$ for temperatures roughly above the average phonon frequency.Comment: Updated versio

Observation of Single Transits in Supercooled Monatomic Liquids

A transit is the motion of a system from one many-particle potential energy valley to another. We report the observation of transits in molecular dynamics (MD) calculations of supercooled liquid argon and sodium. Each transit is a correlated simultaneous shift in the equilibrium positions of a small local group of particles, as revealed in the fluctuating graphs of the particle coordinates versus time. This is the first reported direct observation of transit motion in a monatomic liquid in thermal equilibrium. We found transits involving 2 to 11 particles, having mean shift in equilibrium position on the order of 0.4 R_1 in argon and 0.25 R_1 in sodium, where R_1 is the nearest neighbor distance. The time it takes for a transit to occur is approximately one mean vibrational period, confirming that transits are fast.Comment: 19 pages, 8 figure

Fast track children's hearing pilot: final report of the evaluation of the pilot

This report presents key findings of the evaluation of the Fast Track children’s hearings pilot in Scotland1. The research was undertaken by staff at the Universities of Glasgow, Stirling and Strathclyde between February 2003 and January 2005

Nucleon, Δ\Delta and Ω\Omega excited states in Nf=2+1N_f=2+1 lattice QCD

The energies of the excited states of the Nucleon, $\Delta$ and $\Omega$ are computed in lattice QCD, using two light quarks and one strange quark on anisotropic lattices. The calculation is performed at three values of the light quark mass, corresponding to pion masses $m_{\pi}$ = 392(4), 438(3) and 521(3) MeV. We employ the variational method with a large basis of interpolating operators enabling six energies in each irreducible representation of the lattice to be distinguished clearly. We compare our calculation with the low-lying experimental spectrum, with which we find reasonable agreement in the pattern of states. The need to include operators that couple to the expected multi-hadron states in the spectrum is clearly identified.Comment: Revised for publication. References added, Table VI expanded to add strange baryon multiparticle thresholds and multiparticle thresholds added to Figs. 4, 5 and 6. 15 pages, 6 figure