77 research outputs found
Maximally-localized Wannier functions for entangled energy bands
We present a method for obtaining well-localized Wannier-like functions (WFs)
for energy bands that are attached to or mixed with other bands. The present
scheme removes the limitation of the usual maximally-localized WFs method (N.
Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)) that the bands of
interest should form an isolated group, separated by gaps from higher and lower
bands everywhere in the Brillouin zone. An energy window encompassing N bands
of interest is specified by the user, and the algorithm then proceeds to
disentangle these from the remaining bands inside the window by filtering out
an optimally connected N-dimensional subspace. This is achieved by minimizing a
functional that measures the subspace dispersion across the Brillouin zone. The
maximally-localized WFs for the optimal subspace are then obtained via the
algorithm of Marzari and Vanderbilt. The method, which functions as a
postprocessing step using the output of conventional electronic-structure
codes, is applied to the s and d bands of copper, and to the valence and
low-lying conduction bands of silicon. For the low-lying nearly-free-electron
bands of copper we find WFs which are centered at the tetrahedral interstitial
sites, suggesting an alternative tight-binding parametrization.Comment: 13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf
macro
Preparation of anti-vicinal amino alcohols: asymmetric synthesis of D-erythro-Sphinganine, (+)-spisulosine and D-ribo-phytosphingosine
Two variations of the Overman rearrangement have been developed for the highly selective synthesis of anti-vicinal amino alcohol natural products. A MOM-ether directed palladium(II)-catalyzed rearrangement of an allylic trichloroacetimidate was used as the key step for the preparation of the protein kinase C inhibitor D-erythro-sphinganine and the antitumor agent (+)-spisulosine, while the Overman rearrangement of chiral allylic trichloroacetimidates generated by asymmetric reduction of an alpha,beta-unsaturated methyl ketone allowed rapid access to both D-ribo-phytosphingosine and L-arabino-phytosphingosine
The HERMES Spectrometer
The HERMES experiment is collecting data on inclusive and semi-inclusive deep inelastic scattering of polarised positrons from polarised targets of Il, D, and He-3. These data give information on the spin structure of the nucleon. This paper describes the forward angle spectrometer built for this purpose. The spectrometer includes numerous tracking chambers (micro-strip gas chambers, drift and proportional chambers) in front of and behind a 1.3 T.m magnetic field, as well as an extensive set of detectors for particle identification (a lead-glass calorimeter, a pre-shower detector, a transition radiation detector, and a threshold Cherenkov detector). Two of the main features of the spectrometer are its good acceptance and identification of both positrons and hadrons, in particular pions. These characteristics, together with the purity of the targets, are allowing HERMES to make unique contributions to the understanding of how the spins of the quarks contribute to the spin of the nucleon. (C) 1998 Elsevier Science B.V. All rights reserved
A Multilaboratory Comparison of Calibration Accuracy and the Performance of External References in Analytical Ultracentrifugation
Analytical ultracentrifugation (AUC) is a first principles based method to determine absolute sedimentation coefficients and buoyant molar masses of macromolecules and their complexes, reporting on their size and shape in free solution. The purpose of this multi-laboratory study was to establish the precision and accuracy of basic data dimensions in AUC and validate previously proposed calibration techniques. Three kits of AUC cell assemblies containing radial and temperature calibration tools and a bovine serum albumin (BSA) reference sample were shared among 67 laboratories, generating 129 comprehensive data sets. These allowed for an assessment of many parameters of instrument performance, including accuracy of the reported scan time after the start of centrifugation, the accuracy of the temperature calibration, and the accuracy of the radial magnification. The range of sedimentation coefficients obtained for BSA monomer in different instruments and using different optical systems was from 3.655 S to 4.949 S, with a mean and standard deviation of (4.304 ± 0.188) S (4.4%). After the combined application of correction factors derived from the external calibration references for elapsed time, scan velocity, temperature, and radial magnification, the range of s-values was reduced 7-fold with a mean of 4.325 S and a 6-fold reduced standard deviation of ± 0.030 S (0.7%). In addition, the large data set provided an opportunity to determine the instrument-to-instrument variation of the absolute radial positions reported in the scan files, the precision of photometric or refractometric signal magnitudes, and the precision of the calculated apparent molar mass of BSA monomer and the fraction of BSA dimers. These results highlight the necessity and effectiveness of independent calibration of basic AUC data dimensions for reliable quantitative studies
A multilaboratory comparison of calibration accuracy and the performance of external references in analytical ultracentrifugation.
Analytical ultracentrifugation (AUC) is a first principles based method to determine absolute sedimentation coefficients and buoyant molar masses of macromolecules and their complexes, reporting on their size and shape in free solution. The purpose of this multi-laboratory study was to establish the precision and accuracy of basic data dimensions in AUC and validate previously proposed calibration techniques. Three kits of AUC cell assemblies containing radial and temperature calibration tools and a bovine serum albumin (BSA) reference sample were shared among 67 laboratories, generating 129 comprehensive data sets. These allowed for an assessment of many parameters of instrument performance, including accuracy of the reported scan time after the start of centrifugation, the accuracy of the temperature calibration, and the accuracy of the radial magnification. The range of sedimentation coefficients obtained for BSA monomer in different instruments and using different optical systems was from 3.655 S to 4.949 S, with a mean and standard deviation of (4.304 ± 0.188) S (4.4%). After the combined application of correction factors derived from the external calibration references for elapsed time, scan velocity, temperature, and radial magnification, the range of s-values was reduced 7-fold with a mean of 4.325 S and a 6-fold reduced standard deviation of ± 0.030 S (0.7%). In addition, the large data set provided an opportunity to determine the instrument-to-instrument variation of the absolute radial positions reported in the scan files, the precision of photometric or refractometric signal magnitudes, and the precision of the calculated apparent molar mass of BSA monomer and the fraction of BSA dimers. These results highlight the necessity and effectiveness of independent calibration of basic AUC data dimensions for reliable quantitative studies
Surface and Thin Film Magnetization of Isotropic and Anisotropic Heisenberg Ferromagnet at Low Temperatures
The independent random walk method (which is equivalent to the noninteracting spin wave method) with no further approximations was used to calculate the low temperature expansion of: (i) the local mean spin values of an isotropic Heisenberg ferromagnet for semi-infinite crystal and (ii) the spontaneous magnetization of an anisotropic Heisenberg ferromagnet for monolayer and double layer. The full low temperature expansion starting with T term was obtained for the semi-infinite Heisenberg ferromagnet and it was shown that the spontaneous magnetization for thin films of anisotropic Heisenberg ferromagnets can exhibit a quasi-linear behaviour in certain temperature region related to the magnitude of the anisotropy
The cost for the entire life cycle of the product respecting quality standards
This article presents issues concerning life cycle of products. Taking into account the limitation of the life cycle of products and strategic investments that require the use of certain technologies, the decision of setting forth a new product on the market should rely upon the costs of its life cycle.Artykuł prezentuje kwestie dotyczące cyklu życia produktów. Biorąc pod uwagę ograniczenia cyklu życia produktów oraz inwestycje strategiczne, które wymagają wykorzystania określonych technologii, decyzja o wdrożeniu nowego produktu na rynek powinna opierać się na kosztach ich cyklu życia
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