A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

We perform numerical simulations of a disc-planet system using various grid-based and smoothed particle hydrodynamics (SPH) codes. The tests are run for a simple setup where Jupiter and Neptune mass planets on a circular orbit open a gap in a protoplanetary disc during a few hundred orbital periods. We compare the surface density contours, potential vorticity and smoothed radial profiles at several times. The disc mass and gravitational torque time evolution are analyzed with high temporal resolution. There is overall consistency between the codes. The density profiles agree within about 5% for the Eulerian simulations while the SPH results predict the correct shape of the gap although have less resolution in the low density regions and weaker planetary wakes. The disc masses after 200 orbital periods agree within 10%. The spread is larger in the tidal torques acting on the planet which agree within a factor 2 at the end of the simulation. In the Neptune case the dispersion in the torques is greater than for Jupiter, possibly owing to the contribution from the not completely cleared region close to the planet.Comment: 32 pages, accepted for publication in MNRA

If a point mass moves through a uniform gas cloud, at what rate does it accrete material? This is the question studied by Bondi, Hoyle and Lyttleton. This paper draws together the work performed in this area since the problem was first studied. Time has shown that, despite the simplifications made, Bondi, Hoyle and Lyttleton made quite accurate predictions for the accretion rate. Bondi-Hoyle-Lyttleton accretion has found application in many fields of astronomy, and these are also discussed.

Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix multiplications where the matrix size is too large for the whole computation to be held in the GPU’s onboard memory. Second, we show how to improve the accuracy of matrix multiplications when using only single-precision GPU devices by proposing a heterogeneous computing model, whereby single- and double-precision operations are evaluated in a mixed fashion on the GPU and central processing unit, respectively. The utility of the library is illustrated for quantum chemistry with application to the acceleration of resolution-of-the-identity second-order Møller−Plesset perturbation theory calculations for molecules, which we were previously unable to treat. In particular, for the 168-atom valinomycin molecule in a cc-pVDZ basis set, we observed speedups of 13.8, 7.8, and 10.1 times for single-, double- and mixed-precision general matrix multiply (SGEMM, DGEMM, and MGEMM), respectively. The corresponding errors in the correlation energy were reduced from −10.0 to −1.2 kcal mol−1 for SGEMM and MGEMM, respectively, while higher accuracy can be easily achieved with a different choice of cutoff parameter.

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ABSTRACT. The Murchison Wide-Field Array (MWA) is a low-frequency radio telescope, currently under construction, intended to search for the spectral signature of the epoch of reionization (EOR) and to probe the structure of the solar corona. Sited in western Australia, the full MWA will comprise 8192 dipoles grouped into 512 tiles and will be capable of imaging the sky south of 40°declination, from 80 MHz to 300 MHz with an instantaneous field of view that is tens of degrees wide and a resolution of a few arcminutes. A 32 station prototype of the MWA has been recently commissioned and a set of observations has been taken that exercise the whole acquisition and processing pipeline. We present Stokes I, Q, and U images from two ∼4 hr integrations of a field 20°wide centered on Pictoris A. These images demonstrate the capacity and stability of a real-time calibration and imaging technique employing the weighted addition of warped snapshots to counter extreme wide-field imaging distortions.

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