Accelerating dynamical-fermion computations using the rational hybrid Monte Carlo algorithm with multiple pseudofermion fields

There has been much recent progress in the understanding and reduction of the computational cost of the hybrid Monte Carlo algorithm for lattice QCD as the quark mass parameter is reduced. In this letter we present a new solution to this problem, where we represent the fermionic determinant using n pseudofermion fields, each with an nth root kernel. We implement this within the framework of the rational hybrid Monte Carlo algorithm. We compare this algorithm with other recent methods in this area and find it is competitive with them.     

A computational investigation of 17O quadrupolar coupling parameters and structure in alpha-quartz phase GeO2

Ab initio band-structure calculations based on density functional theory have been completed for alpha-quartz phase GeO2 to obtain electric-field gradients (efg) for oxygen atoms, including those for GeO2 at elevated pressure and temperature. To interpret the resulting efg values and examine correlations between structure and 17O quadrupolar coupling parameters, additional ab initio self-consistent Hartree-Fock molecular orbital calculations were completed. The quadrupolar coupling constant was found to have a strong dependence on Ge-O distance and angleGe-O-Ge, with the quadrupolar asymmetry parameter being primarily dependent on angleGe-O-Ge. Analytical expressions describing these dependencies consistent with earlier investigations of analogous silicate compounds are also reported.     

Pitch estimation by early-deafened subjects using a multiple-electrode cochlear implant

Numerical estimates of pitch for stimulation of electrodes along the 22-electrode array of the Cochlear Limited cochlear implant were obtained from 18 subjects who became deaf very early in life. Examined were the relationships between subject differences in pitch estimation, subject variables related to auditory deprivation and experience, and speech-perception scores for closed-set monosyllabic words and open-set Bamford-Kowal-Bench (BKB) sentences. Reliability in the estimation procedure was examined by comparing subject performance in pitch estimation with that for loudness estimation for current levels between hearing threshold and comfortable listening level. For 56% of subjects, a tonotopic order of pitch percepts for electrodes on the array was found. A deviant but reliable order of pitch percepts was found for 22% of subjects, and essentially no pitch order was found for the remaining 22% of subjects. Subject differences in pitch estimation were significantly related to the duration of auditory deprivation prior to implantation, with the poorest performance for subjects who had a longer duration of deafness and a later age at implantation. Subjects with no tonotopic order of pitch percepts had the lowest scores for the BKB sentence test, but there were no differences across subjects for monosyllabic words. Performance in pitch estimation for electrodes did not appear to be related to performance in the estimation procedure, as all subjects were successful in loudness estimation for current level.     

De-excitation processes near the surface of ion bombarded SiO2 and Si

Ion bombardment induced secondary ion and optical excitation from oxide coated Si has been studied as the oxide layer is eroded away. By comparing ion and photon yields, a model for the role of resonant and Auger electron transitions in the neutralisation and de-excitation of the sputtered atoms and ions has been suggested.     

A tenth-order theory of stretching of transversely isotropic sheets

Summary The problem of determining three-dimensional Poisson's ratio effect corrections for two-dimensional plane stress theory is solved approximately by assuming equilibrium stress systems with parabolic variations in thickness direction of the primary face-parallel stresses. An application of a variational theorem for stresses and displacements is shown to lead to a tenth-order system of two-dimensional differential equations for stress measures and certain weighted averages of displacements components. It is further shown that the solution of the tenth-order system can be expressed in terms of a bi-harmonic function, in conjunction with the solutions of one second-order and one fourth-order differential equation, involving Laplace operators only.

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Zusammenfassung Das Problem der drei-dimensionalen Korrekturen für die zwei-dimensionale Theorie des ebenen Spannungszustandes wird, durch die Anwendung eines Variationsprinzips für Spannungen und Verschiebungen approximativ auf ein zwei-dimensionales Problem von zehnter Ordnung reduziert. Es wird weiterhin gezeigt das die Lösung dieses Systems ausgedrückt werden kann durch eine Bi-Potential-Funktion, zusammen mit der Lösung einer Gleichung zweiter Ordnung, und der Lösung einer Gleichung vierter Ordnung, die beide nur Laplace Operatoren enthalten.

     

New pentafluorothiophenoxo derivatives of tin,lead, antimony,bismuth, gold and platinum

Summary Salts of the anions [SnX₅]^–, [SnX₄Cl, [SnX₃Cl₂]^–, [SnX₃]^–, [PbX₃]^–, [SbX₄]^–, [SbX₃Cl]^–, [SbX₂Cl₂]^–, [BiX₄]^–, [AuCl₂]^–, [AuX₂]^–, [AuXCl]^–, [AuX₄]^–, [Au₂X₆]^2– and [PtX₄]^2–, where X^– = C₆F₅S^–, have been isolated and characterised. The neutral SbX₃ and BiX₃ species, have also been isolated and shown to be pyramidal monomers (¹⁹F.n.m.r., i.r., and Raman spectral evidence). Various physical properties of the complexes prepared, as well as their stereochemistries (where these could be ascertained), are similar to those of the known corresponding halogeno compounds of these elements. These results further demonstrate the pseudo-halide nature of the pentafluorothiophenoxide ion.Author to whom all correspondence should be directed at: Laboratoire de Chimie de Coordination, Uniyersité Louis Pasteur, 67008 Strasbourg, France.     

GC-MS identification of amine-solvent condensation products formed during analysis of drugs of abuse.

The use of methanol or ethanol as the injection solvent for the gas chromatographic-mass spectral (GC-MS) analysis of low molecular weight amine drugs of abuse results in the formation of additional components in the sample. Primary amines, such as amphetamine, 3,4-methylenedioxyamphetamine, and phenethylamine, yield imines upon injection as methanol or ethanol solutions. In methanol, the imine formed has a mass that is 12 mass units higher than the parent compound. In ethanol, the products formed have 26 additional mass units. Secondary amines appear to undergo methylation under similar conditions with methanol as the injection solvent. These products are absent from the analysis of equivalent amine samples dissolved in chloroform.     

Photoelectron spectra,reactions and structures of some acyclic 2-azadiene systems

A series of substituted 2-azadiene systems has been prepared and characterized by reactivity, structure, and photoelectron-spectroscopic studies. An attempt has been made to employ photo-electron spectroscopy as a tool for predicting sites of chemical reactivity for these azadiene systems. Although such correlations can be tenuous, they seem to be useful in this limited study.