Relativistic Cholesky-decomposed density matrix MP2

In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of MP2 when employing the resolution-of-the-identity approximation (RI) for two-electron integrals. Those intermediates are obtained by substituting the occupied and virtual quaternion pseudo-density matrices of our previously proposed two-component atomic orbital-based MP2 (J. Chem. Phys. 145, 014107 (2016)) by the corresponding pivoted quaternion Cholesky factors. While working within the Kramers-restricted formalism, we obtain a formal spin-orbit overhead of 16 and 28 for the Coulomb and exchange contribution to the 2C MP2 correlation energy, respectively, compared to a non-relativistic (NR) spin-free CDD-MP2 implementation. This compact quaternion formulation could also be easily explored in any other algorithm to compute the 2C MP2 energy. The quaternion Cholesky factors become sparse for large molecules and, with a block-wise screening, block sparse-matrix multiplication algorithm, we observed an effective quadratic scaling of the total wall time for heavy-element containing linear molecules with increasing system size. The total run time for both 1C and 2C calculations was dominated by the contraction to the exchange energy. We have also investigated a bulky Te-containing supramolecular complex. For such bulky, three-dimensionally extended molecules the present screening scheme has a much larger prefactor and is less effective

Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis

In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OED). As atomic-orbital (AO) basis functions are inherently localized and the number of active orbitals is comparatively small, our formulation is particularly suited for a linearly-scaling NEVPT2 implementation. Some of the NEVPT2 energy contributions can be formulated completely in the AO basis as single-reference second-order M{\o}ller-Plesset perturbation theory and benefit from sparse active-pseudo density matrices - particularly if the active molecular orbitals are localized only in parts of a molecule. Furthermore, we show that for multi-reference perturbation theories it is particularly challenging to find optimal parameters of the numerical Laplace transformation as the fit range may vary among the 8 different OEDs by many orders of magnitude. Selecting the number of quadrature points for each OED separately according to an accuracy-based criterion allows us to control the errors in the NEVPT2 energies reliably

Development of an Ultralight with a Ducted Fan

This paper introduces the UL-39 project, an ultralight aircraft with a ducted fan, and some of the problems that have arisen in the course of its development. Several problems with the design of a non-traditional aircraft of this kind are mentioned, e.g. the design of the airframe, and the design of the propulsion unit. The paper describes the specific procedure for determining the basic thrust characteristics of this unusual aircraft concept, and also the experimental determination of these characteristics. Further options for applying the experience gained during the work, and the futurefocus of work on these issues, are outlined at the end of the paper

Brain oxygenation patterns during the execution of tool use demonstration, tool use pantomime, and body-part-as-object tool use

© 2015 Elsevier B.V. Divergent findings exist whether left and right hemispheric pre- and postcentral cortices contribute to the production of tool use related hand movements. In order to clarify the neural substrates of tool use demonstrations with tool in hand, tool use pantomimes without tool in hand, and body-part-as-object presentations of tool use (BPO) in a naturalistic mode of execution, we applied functional Near InfraRed Spectroscopy (fNIRS) in twenty-three right-handed participants. Functional NIRS techniques allow for the investigation of brain oxygenation during the execution of complex hand movements with an unlimited movement range. Brain oxygenation patterns were retrieved from 16 channels of measurement above pre- and postcentral cortices of each hemisphere. The results showed that tool use demonstration with tool in hand leads to increased oxygenation as compared to tool use pantomimes in the left hemispheric somatosensory gyrus. Left hand executions of the demonstration of tool use, pantomime of tool use, and BPO of tool use led to increased oxygenation in the premotor and somatosensory cortices of the left hemisphere as compared to right hand executions of either condition. The results indicate that the premotor and somatosensory cortices of the left hemisphere constitute relevant brain structures for tool related hand movement production when using the left hand, whereas the somatosensory cortex of the left hemisphere seems to provide specific mental representations when performing tool use demonstrations with the tool in hand

The Astro-WISE approach to quality control for astronomical data

We present a novel approach to quality control during the processing of astronomical data. Quality control in the Astro-WISE Information System is integral to all aspects of data handing and provides transparent access to quality estimators for all stages of data reduction from the raw image to the final catalog. The implementation of quality control mechanisms relies on the core features in this Astro-WISE Environment (AWE): an object-oriented framework, full data lineage, and both forward and backward chaining. Quality control information can be accessed via the command-line awe-prompt and the web-based Quality-WISE service. The quality control system is described and qualified using archive data from the 8-CCD Wide Field Imager (WFI) instrument (http://www.eso.org/lasilla/instruments/wfi/) on the 2.2-m MPG/ESO telescope at La Silla and (pre-)survey data from the 32-CCD OmegaCAM instrument (http://www.astro-wise.org/~omegacam/) on the VST telescope at Paranal.Comment: Accepted for publication in topical issue of Experimental Astronomy on Astro-WISE information syste

The HIFI spectral survey of AFGL 2591 (CHESS). II. Summary of the survey

This paper presents the richness of submillimeter spectral features in the high-mass star forming region AFGL 2591. As part of the CHESS (Chemical Herschel Survey of Star Forming Regions) Key Programme, AFGL 2591 was observed by the Herschel/HIFI instrument. The spectral survey covered a frequency range from 480 up to 1240 GHz as well as single lines from 1267 to 1901 GHz (i.e. CO, HCl, NH3, OH and [CII]). Rotational and population diagram methods were used to calculate column densities, excitation temperatures and the emission extents of the observed molecules associated with AFGL 2591. The analysis was supplemented with several lines from ground-based JCMT spectra. From the HIFI spectral survey analysis a total of 32 species were identified (including isotopologues). In spite of the fact that lines are mostly quite week, 268 emission and 16 absorption lines were found (excluding blends). Molecular column densities range from 6e11 to 1e19 cm-2 and excitation temperatures range from 19 to 175 K. One can distinguish cold (e.g. HCN, H2S, NH3 with temperatures below 70 K) and warm species (e.g. CH3OH, SO2) in the protostellar envelope.Comment: Accepted to A&

Structure and Giant Inverse Magnetocaloric Effect of Epitaxial Ni-Co-Mn-Al Films

The structural, magnetic, and magnetocaloric properties of epitaxial Ni-Co-Mn-Al thin films with different compositions have been studied. The films were deposited on MgO(001) substrates by co-sputtering on heated substrates. All films show a martensitic transformation, where the transformation temperatures are strongly dependent on the composition. The structure of the martensite phase is shown to be 14M. The metamagnetic martensitic transformation occurs from strongly ferromagnetic austenite to weakly magnetic martensite. The structural properties of the films were investigated by atomic force microscopy and temperature dependent X-ray diffraction. Magnetic and magnetocaloric properties were analyzed using temperature dependent and isothermal magnetization measurements. We find that Ni$_{41}$Co$_{10.4}$Mn$_{34.8}$Al$_{13.8}$ films show giant inverse magnetocaloric effects with magnetic entropy change of 17.5\,J\,kg$^{-1}$K$^{-1}$ for $\mu_0 \Delta H=5\,\text{T}$.Comment: 8 pages, 8 figure

Herschel and the Molecular Universe

Over the next decade, space-based missions will open up the universe to high spatial and spectral resolution studies at infrared and submillimeter wavelengths. This will allow us to study, in much greater detail, the composition and the origin and evolution of molecules in space. Moreover, molecular transitions in these spectral ranges provide a sensitive probe of the dynamics and the physical and chemical conditions in a wide range of objects at scales ranging from budding planetary systems to galactic and extragalactic sizes. Hence, these missions provide us with the tools to study key astrophysical and astrochemical processes involved in the formation and evolution of planets, stars, and galaxies. These new missions can be expected to lead to the detection of many thousands of new spectral features. Identification, analysis and interpretation of these features in terms of the physical and chemical characteristics of the astronomical sources will require detailed astronomical modeling tools supported by laboratory measurements and theoretical studies of chemical reactions and collisional excitation rates on species of astrophysical relevance. These data will have to be made easily accessible to the scientific community through web-based data archives. In this paper, we will review the Herschel mission and its expected impact on our understanding of the molecular universe