The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium

Atomic natural orbital (ANO) basis sets for calcium may produce surprisingly poor atomic and molecular properties and energetics. The weaknesses in these basis sets may be traced primarily to deficiencies within the sets of d functions which are incapable of effectively correlating the 3s and 3p electrons. Examples are given which show that addition of tight d functions to the ANO basis is required to achieve qualitatively correct energetics and structures for conventionally bonded calcium compounds.     

Complex flows by nanohydrodynamics

The study of complex flows by particle simulations is speeded up over molecular dynamics (MD) by more than two orders of magnitude by employing a stochastic collision dynamics method (DSMC) extended to high density (CBA). As a consequence, a picture generated on a single processor shows the typical features of the Rayleigh–Taylor instability and is in quantitative agreement with the experimentally found long time behaviour.     

Nanotextured multicrystalline Al‐BSF solar cells reaching 18% conversion efficiency using industrially viable solar cell processes

We report recent achievements in adapting industrially used solar cell processes on nanotextured surfaces. Nanostructures were etched into c‐Si surfaces by dry exothermic plasma‐less reaction of F species with Si in atmospheric pressure conditions and then modified using a short post‐etching process. Nanotextured multicrystalline wafers are used to prepare Al‐BSF solar cells using industrially feasible solar cell proc‐ essing steps. In comparison to the reference acidic textured solar cells, the nanostructured cells showed gain in short circuit current (J_sc) of up to 0.8 mA/cm² and absolute gain in conversion efficiency of up to 0.3%. The best nanotextured solar cell was independently certified to reach the conversion efficiency of 18.0%. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

In this paper, various implementations of the analytic Hartree–Fock and hybrid density functional energy second derivatives are studied. An approximation-free four-centre implementation is presented, and its accuracy is rigorously analysed in terms of self-consistent field (SCF), coupled-perturbed SCF (CP-SCF) convergence and prescreening criteria. The CP-SCF residual norm convergence threshold turns out to be the most important of these. Final choices of convergence thresholds are made such that an accuracy of the vibrational frequencies of better than 5 cm^?1 compared to the numerical noise-free results is obtained, even for the highly sensitive low frequencies (<100–200 cm^?1). The effects of the choice of numerical grid for density functional exchange–correlation integrations are studied and various weight derivative schemes are analysed in detail. In the second step of the work, approximations are introduced in order to speed up the computation without compromising its accuracy. To this end, the accuracy and efficiency of the resolution of identity approximation for the Coulomb terms and the semi-numerical chain of spheres approximation to the exchange terms are carefully analysed. It is shown that the largest performance improvements are realised if either Hartree–Fock exchange is absent (pure density functionals) and otherwise, if the exchange terms in the CP-SCF step of the calculation are approximated by the COSX method in conjunction with a small integration grid. Default values for all the involved truncation parameters are suggested. For vancomycine (176 atoms and 3593 basis functions), the RIJCOSX Hessian calculation with the B3LYP functional and the def2-TZVP basis set takes ～3 days using 16 Intel® Xeon® 2.60GHz processors with the COSX algorithm having a net parallelisation scaling of 11.9 which is at least ～20 times faster than the calculation without the RIJCOSX approximation.     

Efficient Analysis of Millimeter Wave Ferrite Circulators by the GMRES Iterative Algorithm

The finite element method (FEM) combined with the perfectly matched layers (PML) is given for simulation of waveguide ferrite circulators. The generalized minimal residual (GMRES) iterative method is applied to solve such sparse large non-symmetric system of linear equations resulting from the use of edge-based finite element method. The formulation of FEM and the algorithm of GMRES method are described in detail. The reflection and insertion losses of millimeter wave waveguide circulator are analyzed and the results are compared with those obtained from literature.     

Theodore Strong and ante-bellum American mathematics

Theodore Strong was a prolific contributor to the mathematical and scientific journals of ante-bellum America. His work was not remarkable in its originality, but it dealt with mathematics that was quite sophisticated for its time and place. Strong's published work was a significant factor in the dissemination of advanced mathematics to his countrymen, and he played an important role in the education of a few mathematicians who were active in the latter part of the 19th century, most notably George William Hill.     

Spinal effects of acupuncture stimulation assessed by proton density-weighted functional magnetic resonance imaging at 0.2 T

Signal changes can be detected by proton density-weighted functional imaging in both the brain and the spinal cord. These are attributed to changes in extravascular water proton (signal enhancement by extravascular protons) density during neuronal activation. In this study, we used this technique to detect correlations between acupoint stimulation and neural activity in the spinal cord. Stimulation of acupoints associated with treatment of sensorimotor deficits (LI4 and LI11) was performed on 11 volunteers. During stimulation, 8 of the 11 subjects had consistent functional activations in C6/C7. A bilateral activation pattern was common. Our findings show that acupoint stimulation modulates activity in the spinal cord.     

Effect of age on detection of gaps in speech and nonspeech markers varying in duration and spectral symmetry

Gap detection thresholds for speech and analogous nonspeech stimuli were determined in younger and older adults with clinically normal hearing in the speech range. Gap detection thresholds were larger for older than for younger listeners in all conditions, with the size of the age difference increasing with stimulus complexity. For both ages, gap detection thresholds were far smaller when the markers before and after the gap were the same (spectrally symmetrical) compared to when they were different (spectrally asymmetrical) for both speech and nonspeech stimuli. Moreover, gap detection thresholds were smaller for nonspeech than for speech stimuli when the markers were spectrally symmetrical but the opposite was observed when the markers were spectrally asymmetrical. This pattern of results may reflect the benefit of activating well-learned gap-dependent phonemic contrasts. The stimulus-dependent age effects were interpreted as reflecting the differential effects of age-dependent losses in temporal processing ability on within- and between-channel gap detection.