Ab initio linear scaling response theory: Electric polarizability by perturbed projection

A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix perturbation theory [Niklasson and Challacombe, cond-mat/0311591], obtaining response functions directly via a perturbative approach to spectral projection. The accuracy and efficiency of the linear scaling method is demonstrated for a series of three-dimensional water clusters at the RHF/6-31G** level of theory. Locality of the response under a global electric field perturbation is numerically demonstrated by approximate exponential decay of derivative density matrix elements.Comment: 4.25 pages in PRL format, 2 figure

Myocardial mechanics in young adult patients with diabetes mellitus: Effects altered load, inotropic state and dynamic exercise

AbstractThe disease entity “diabetic cardiomyopathy” has been extensively described in young patients with diabetes in the absence of ischemic, hypertensive or valvular heart disease. The most convincing data have been a 30% to 40% incidence of decreased radionuclide angiographic left ventricular ejection fraction response to dynamic exercise. In the current study, the hypothesis was tested that this abnormal ejection fraction response was due to alterations in ventricular loading conditions or cardiac autonomic innervation (extrinsic factors), or both, rather than to abnormalities in intrinsic ventricular systolic fiber function (contractility).Twenty normotensive patients with diabetes (mean age 30 ± 5 years, mean duration 15 ± 6 years) and 20 age-matched normal subjects were studied. All patients with diabetes had a normal treadmill exercise tolerance test without evidence of myocardial ischemia. By radionuclide angiography, all normal subjects increased ejection fraction with exercise (62 ± 4% to 69 ± 6%; p < 0.001). In contrast, 11(55%) of 20 patients with diabetes maintained or increased ejection fraction with exercise (group 1; 62 ± 4% to 69 ± 6%; p < 0.001) and 9 (45%) of 20 showed an exercise-induced decrease (group 2; 73 ± 4% to 66 ± 6%; p < 0.001). No difference in the incidence of microangiopathy, as noted by funduscopic examination, was present between the diabetic groups. Despite the abnormal ejection fraction response to exercise in the group 2 patients with diabetes, all patients with diabetes had a nor response to afterload manipulation, normal baseline ventricular contractility as assessed by load- and heart rate-independent end-systolic indexes and normal contractile reserve as assessed with dobutamine challenge.Autonomic dysfunction did not explain the disparate results between the group 2 patients' radionuclide angiographic data and their load-independent tests of ventricular contractility and reserve. In addition, the high ejection fraction at rest in group 2 patients (73±4% versus 62 ± 4% for normal subjects; p < 0.001) was not related to the abnormal tests of autonomic function. Thus, when left ventricular systolic performance was assessed by load- and rate-independent indexes, there was no evidence for cardiomyopathy in young adult patients with diabetes who have normal blood nressure and no ischemie heart disease

Investigation of organic dust detonation in the presence of chemically inert particles,

The results of experimental studies of organic dust detonation in the presence of chemically inert particles are presented. Tests were carried out using a vertical detonation tube, and direct streak pictures showing the flame acceleration and pressure and temperature records were obtained. Flax dust, dispersed in an oxygen atmosphere, was used as the fuel, and two kinds of quartz sand were introduced as nonreacting particles. It was found that addition of inert particles caused a linear decrease of the detonation wave velocity but had no special influence on the transition distance. Calculations using the Gordon McBride Code Showed that propagation of the detonation wave in a dust-oxygen mixture requires that the dust particles burnout at a level of about 70% but addition of inert particles increased the necessary burnout level to over 80% (with a significant decrease of the detonation wave velocity).Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/31938/1/0000891.pd

Synthetic and computational studies on the tricarboxylate core of 6,7-dideoxysqualestatin H5 involving a carbonyl ylide cycloaddition–rearrangement

Reaction of diazodiketoesters 17 and 28 with methyl glyoxylate in the presence of catalytic rhodium(II) acetate generates predominantly the 6,8-dioxabicyclo[3.2.1]octanes 29 and 30, respectively. Acid-catalysed rearrangement of the corresponding alcohol 31 favours, at equilibrium, the 2,8-dioxabicyclo[3.2.1]octane skeleton 33 of the squalestatins–zaragozic acids. Force field calculations on the position of the equilibrium gave misleading results. DFT calculations were correct in suggesting that the energy difference between 31 and 33 should be small, but did not always suggest the right major product. Calculation of the NMR spectra of the similar structures could be used to assign the isomers with a high level of confidence

New polymorphous computing fabric.

This paper introduces a new polymorphous computing Fabric well suited to DSP and Image Processing and describes its implementation on a Configurable System on a Chip (CSOC). The architecture is highly parameterized and enables customization of the synthesized Fabric to achieve high performance for a specific class of application. For this reason it can be considered to be a generic model for hardware accelerator synthesis from a high level specification. Another important innovation is the Fabric uses a global memory concept, which gives the host processor random access to all the variables and instructions on the Fabric. The Fabric supports different computing models including MIMD, SPMD and systolic flow and permits dynamic reconfiguration. We present a specific implementation of a bank of FIR filters on a Fabric composed of 52 cells on the Altera Excalibur ARM running at 33 MHz. The theoretical performance of this Fabric is 1.8 GMACh. For the FIR application we obtain 1.6 GMAC/s real performance. Some automatic tools have been developed like the tool to provide a host access utility and assembler

Fabric-based systems: model, tools, applications.

A Fabric Based System is a parameterized cellular architecture in which an array of computing cells communicates with an embedded processor through a global memory . This architecture is customizable to different classes of applications by funtional unit, interconnect, and memory parameters, and can be instantiated efficiently on platform FPGAs . In previous work, we have demonstrated the advantage of reconfigurable fabrics for image and signal processing applications . Recently, we have build a Fabric Generator, a Java-based toolset that greatly accelerates construction of the fabrics presented in. A module-generation library is used to define, instantiate, and interconnect cells' datapaths . FG generates customized sequencers for individual cells or collections of cells . We describe the Fabric-Based System model, the FG toolset, and concrete realizations offabric architectures generated by FG on the Altera Excalibur ARM that can deliver 4.5 GigaMACs/s (8/16 bit data, Multiply-Accumulate)

A preliminary study of molecular dynamics on reconfigurable computers

In this paper we investigate the performance of platform FPGAs on a compute-intensive, floating-point-intensive supercomputing application, Molecular Dynamics (MD). MD is a popular simulation technique to track interacting particles through time by integrating their equations of motion. One part of the MD algorithm was implemented using the Fabric Generator (FG)[l I ] and mapped onto several reconfigurable logic arrays. FG is a Java-based toolset that greatly accelerates construction of the fabrics from an abstract technology independent representation. Our experiments used technology-independent IEEE 32-bit floating point operators so that the design could be easily re-targeted. Experiments were performed using both non-pipelined and pipelined floating point modules. We present results for the Altera Excalibur ARM System on a Programmable Chip (SoPC), the Altera Strath EPlS80, and the Xilinx Virtex-N Pro 2VP.50. The best results obtained were 5.69 GFlops at 8OMHz(Altera Strath EPlS80), and 4.47 GFlops at 82 MHz (Xilinx Virtex-II Pro 2VF50). Assuming a lOWpower budget, these results compare very favorably to a 4Gjlop/40Wprocessing/power rate for a modern Pentium, suggesting that reconfigurable logic can achieve high performance at low power on jloating-point-intensivea pplications

Temperature-Frequency Converter Using a Liquid Crystal Cell as a Sensing Element

A new temperature-frequency converter based on the variation of the dielectric permittivity of the Liquid Crystal (LC) material with temperature has been demonstrated. Unlike other temperature sensors based on liquid crystal processing optical signals for determining the temperature, this work presents a system that is able to sense temperature by using only electrical signals. The variation of the dielectric permittivity with temperature is used to modify the capacitance of a plain capacitor using a LC material as non-ideal dielectric. An electric oscillator with an output frequency depending on variable capacitance made of a twisted-nematic (TN) liquid crystal (LC) cell has been built. The output frequency is related to the temperature of LC cell through the equations associated to the oscillator circuit. The experimental results show excellent temperature sensitivity, with a variation of 0.40% of the initial frequency per degree Celsius in the temperature range from −6 °C to 110 °C

Polarimetric variations of binary stars. V. Pre-main-sequence spectroscopic binaries located in Ophiuchus and Scorpius

We present polarimetric observations of 7 pre-main-sequence (PMS) spectroscopic binaries located in the rho Oph and Upper Sco star forming regions (SFRs). The average observed polarizations at 7660A are between 0.5% and 3.5%. After estimates of the interstellar polarization are removed, all binaries have an intrinsic polarization above 0.4%. Two binaries, NTTS162814-2427 and NTTS162819-2423S, present high levels of intrinsic polarization between 1.5% and 2.1%. All 7 PMS binaries have a statistically variable or possibly variable polarization. Combining these results with our previous sample of binaries located in the Tau, Aur and Ori SFRs, 68% of the binaries have an intrinsic polarization above 0.5%, and 90% of the binaries are polarimetrically variable or possibly variable. NTTS160814-1857, NTTS162814-2427, and NTTS162819-2423S are clearly polarimetrically variable. The first two also exhibit phase-locked variations over ~10 and ~40 orbits respectively. NTTS160905-1859 shows periodic variations that are not phased-locked and only present for short intervals of time. The amplitudes of the variations reach a few tenths of a percent. The high-eccentricity system NTTS162814-2427 shows single-periodic variations, in agreement with our previous numerical simulations. Non-periodic events introduce stochastic noise that partially masks the periodic variations and prevents the Brown, McLean, & Emslie (1978) formalism from finding a reasonable estimate of the inclination.Comment: 63 pages, including 21 figures and 18 tables, accepted by A

Measurement of the Decay Amplitudes of B0 --> J/psi K* and B0s --> J/psi phi Decays

A full angular analysis has been performed for the pseudo-scalar to vector-vector decays, B0 --> J/psi K* and B_s --> J/psi phi, to determine the amplitudes for decays with parity-even longitudinal and transverse polarization and parity-odd transverse polarization. The measurements are based on 190 B0 candidates and 40 B_s candidates collected from a data set corresponding to 89 inverse pb of pbarp collisions at root(s) = 1.8 TeV at the Fermilab Tevatron. In both decays the decay amplitude for longitudinal polarization dominates and the parity-odd amplitude is found to be small.Comment: 7 pages, 3 figures, 1 tabl