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Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges presented by emerging exascale architectures, the decision has been made to rewrite NWChem. Design of the resulting package, NWChemEx, has been driven by exascale computing; however, significant additional design considerations have arisen from the team's involvement with the Molecular Sciences Software Institute (MolSSI). MolSSI is a National Science Foundation initiative focused on establishing coding and data standards for the computational chemistry community. As a result, NWChemEx is built upon a general computational chemistry framework called the simulation development environment (SDE) that is designed with a focus on extensibility and interoperability. The present manuscript describes the modular approach of the SDE and how it has been used to implement the self-consistent field algorithm within NWChemEx. ; Public domain authored by a U.S. government employee

GRB 160821B is a short duration gamma-ray burst (GRB) detected and localized by the Neil Gehrels Swift Observatory in the outskirts of a spiral galaxy at z = 0.1613, at a projected physical offset of 16 kpc from the galaxy's center. We present X-ray, optical/nIR, and radio observations of its counterpart and model them with two distinct components of emission: a standard afterglow, arising from the interaction of the relativistic jet with the surrounding medium, and a kilonova, powered by the radioactive decay of the sub-relativistic ejecta. Broadband modelling of the afterglow data reveals a weak reverse shock propagating backward into the jet, and a likely jet-break at 3.5 d. This is consistent with a structured jet seen slightly off-axis (theta(view) similar to theta(core)) while expanding into a low-density medium (n approximate to 10(-3) cm(-3)). Analysis of the kilonova properties suggests a rapid evolution towards red colours, similar to AT2017gfo, and a low-nIR luminosity, possibly due to the presence of a long-lived neutron star. The global properties of the environment, the inferred low mass (M-ej less than or similar to 0.006 M-circle dot) and velocities (v(ej) greater than or similar to 0.05c) of lanthanide-rich ejecta are consistent with a binary neutron star merger progenitor.© 2019 The Authors. ; Partial support of the DCT was provided by Discovery Communications. LMI was built by Lowell Observatory using funds from the National Science Foundation (AST-1005313). The work is partly based on the observations made with the Gran Telescopio Canarias (GTC), installed in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias, in the island of La Palma. ET acknowledges financial support provided by the National Aeronautics and Space Administration through HST-GO14357, HST-GO14087, HST-GO14607, and HST-GO14850 grants from the Space Telescope Science Institute, operated by the Association of Universities for Research in Astronomy, Incorporated. AJCT, YDH e IM acknowledge financial support from the State Agency for Research of the Spanish MCIU through the 'Center of Excellence Severo Ochoa' award for the Instituto de Astrofisica de Andalucia (SEV-2017-0709). The development of CIRCE at GTC was supported by the University of Florida and the National Science Foundation (grant AST-0352664), in collaboration with IUCAA. RSR acknowledges support by Italian Space Agency (ASI) through the Contract no. 2015-046-R.0 and by AHEAD the European Union Horizon 2020 Programme under the AHEAD project (grant agreement no. 654215). YDH also acknowledges the support by the program of China Scholarships Council (CSC) under the grant no. 201406660015. JBG acknowledges the support of the Viera y Clavijo program funded by ACIISI and ULL. GN and AT acknowledge funding in the framework of the project ULTraS (ASI-INAF contract no. 2017-14-H.0). GR acknowledges the support of the University of Maryland through the Joint Space Science Institute Prize Postdoctoral Fellowship. ; Peer reviewed

LIGO and Virgo's third observing run revealed the first neutron star–black hole (NSBH) merger candidates in gravitational waves. These events are predicted to synthesize r-process elements creating optical/near-infrared 'kilonova' emission. The joint gravitational wave and electromagnetic detection of an NSBH merger could be used to constrain the equation of state of dense nuclear matter, and independently measure the local expansion rate of the Universe. Here, we present the optical follow-up and analysis of two of the only three high-significance NSBH merger candidates detected to date, S200105ae and S200115j, with the Zwicky Transient Facility. The Zwicky Transient Facility observed ~48% of S200105ae and ~22% of S200115j's localization probabilities, with observations sensitive to kilonovae brighter than −17.5 mag fading at 0.5 mag d in the g- and r-bands; extensive searches and systematic follow-up of candidates did not yield a viable counterpart. We present state-of-the-art kilonova models tailored to NSBH systems that place constraints on the ejecta properties of these NSBH mergers. We show that with observed depths of apparent magnitude ~22 mag, attainable in metre-class, wide-field-of-view survey instruments, strong constraints on ejecta mass are possible, with the potential to rule out low mass ratios, high black hole spins and large neutron star radii. © 2020, The Author(s), under exclusive licence to Springer Nature Limited. ; This work was supported by the GROWTH (Global Relay of Observatories Watching Transients Happen) project funded by the National Science Foundation under PIRE grant no. 1545949. GROWTH is a collaborative project among California Institute of Technology (USA), University of Maryland College Park (USA), University of Wisconsin Milwaukee (USA), Texas Tech University (USA), San Diego State University (USA), University of Washington (USA), Los Alamos National Laboratory (USA), Tokyo Institute of Technology (Japan), National Central University (Taiwan), Indian Institute of Astrophysics (India), Indian Institute of Technology Bombay (India), Weizmann Institute of Science (Israel), The Oskar Klein Centre at Stockholm University (Sweden), Humboldt University (Germany), Liverpool John Moores University (UK) and University of Sydney (Australia). This work was based on observations obtained with the 48-inch Samuel Oschin Telescope and the 60-inch Telescope at the Palomar Observatory as part of the ZTF project. ZTF is supported by the National Science Foundation under grant no. AST-1440341 and a collaboration including Caltech, IPAC, the Weizmann Institute for Science, the Oskar Klein Center at Stockholm University, the University of Maryland, the University of Washington (UW), Deutsches Elektronen-Synchrotron and Humboldt University, Los Alamos National Laboratories, the TANGO Consortium of Taiwan, the University of Wisconsin at Milwaukee and Lawrence Berkeley National Laboratories. Operations are conducted by Caltech Optical Observatories, IPAC, and UW. The work is partly based on the observations made with the Gran Telescopio Canarias (GTC), installed in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias, in the island of La Palma. The KPED team (M.W.C., R.G.D., D.A.D., M.F., S.R.K., E.S. and R.R.) thanks the National Science Foundation and the National Optical Astronomical Observatory for making the Kitt Peak 2.1-m telescope available. We thank the observatory staff at Kitt Peak for their efforts to assist Robo-AO KP operations. The KPED team thanks the National Science Foundation, the National Optical Astronomical Observatory, the Caltech Space Innovation Council and the Murty family for support in the building and operation of KPED. In addition, they thank the CHIMERA project for use of the Electron Multiplying CCD (EMCCD). SED Machine is based upon work supported by the National Science Foundation under grant no. 1106171 The ZTF forced-photometry service was funded under the Heising-Simons Foundation grant #12540303 (PI: Graham). M.W.C. acknowledges support from the National Science Foundation with grant no. PHY-2010970. S.A. gratefully acknowledges support from a GROWTH PIRE grant (1545949). Part of this research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration. E.C.K. acknowledges support from the G.R.E.A.T. research environment and the Wenner-Gren Foundations. F.F. gratefully acknowledges support from NASA through grant 80NSSC18K0565, from the NSF through grant PHY-1806278, and from the DOE through CAREER grant DE-SC0020435. With funding from the Spanish government through the Severo Ochoa Centre of Excellence accreditation SEV-2017-0709.

The ejecta composition is an open question in gamma-ray burst (GRB) physics . Some GRBs possess a quasi-thermal spectral component in the time-resolved spectral analysis , suggesting a hot fireball origin. Others show a featureless non-thermal spectrum known as the Band function , consistent with a synchrotron radiation origin and suggesting that the jet is Poynting-flux dominated at the central engine and probably in the emission region as well . There are also bursts showing a sub-dominant thermal component and a dominant synchrotron component , suggesting a probable hybrid jet composition . Here, we report an extraordinarily bright GRB 160625B, simultaneously observed in gamma-ray and optical wavelengths, whose prompt emission consists of three isolated episodes separated by long quiescent intervals, with the durations of each sub-burst being approximately 0.8 s, 35 s and 212 s, respectively. Its high brightness (with isotropic peak luminosity L ≈ 4 × 10 erg s) allows us to conduct detailed time-resolved spectral analysis in each episode, from precursor to main burst and to extended emission. The spectral properties of the first two sub-bursts are distinctly different, allowing us to observe the transition from thermal to non-thermal radiation between well-separated emission episodes within a single GRB. Such a transition is a clear indication of the change of jet composition from a fireball to a Poynting-flux-dominated jet. ; B.-B.Z. thanks Y.-Z. Fan, Y.-Z. Wang, H. Wang, K. D. Alexander and D. Lazzati for helpful discussions. We are grateful to K. Hurley, I. Mitrofanov, A. Sanin, M. Litvak and W. Boynton for the use of Mars Odyssey data in the triangulation. We acknowledge the use of the public data from the Swift and Fermi data archives. B.-B. Z. and A.J. C.-T. acknowledge support from the Spanish Ministry Projects AYA2012-39727-C03-01 and AYA2015-71718-R. Part of this work made use of B.-B.Z.'s personal Interactive Data Language (IDL) code library ZBBIDL and personal Python library ZBBPY. The computation resources used in this work are owned by Scientist Support LLC. B.Z. acknowledges NASA NNX14AF85G and NNX15AK85G for support. Z. G. D. acknowledges the National Natural Science Foundation of China(NSFC) (grant 11573014). Y.-D. H. acknowledges support by China Scholarships Council (grant 201406660015). Mini-MegaTORTORA belongs to Kazan Federal University, and the work is performed according to the Russian Government Program of Competitive Growth of Kazan Federal University. A. P., E.M., P. M. and A.V. are grateful to the Russian Foundation for Basic Research (grant 17-02-01388) for partial support. A. P. and S.B.P. acknowledge joint BRICS (Brazil, Russia, India, China and South Africa) grant RFBR 17-52-80139 and 388-ProFChEAP for partial support. R. I. is grateful to grant RUSTAVELI FR/379/6300/ 14 for partial support. Observations on Mini-MegaTORTORA are supported by the Russian Science Foundation (grant 14-50-00043). A.V.F. and A. M. thank the Russian Science Foundation (grant 14-50-00043). L.M. and A.F.Z. acknowledge support from INTA-CEDEA ESAt personnel hosting the Pi of the Sky facility at the BOOTES-1 station. H. G. and X.-Y.W. acknowledge NSFC (grants 11603003 and 11625312, respectively). Z. G. D., X.-F. W., B.Z., X.-Y. W.,L.S. and F.-W.Z. are also supported by the 973 program (grant 2014CB845800). F.-W.Z. is also supported in part by the NSFC (grants U1331101 and 11163003), the Guangxi Natural Science Foundation (grant 2013GXNSFAA019002) and the project of outstanding young teachers' training in higher education institutions of Guangxi. L.S. acknowledges support by the NSFC (grant 11103083) and the Joint NSFC-ISF Research Program (grant 11361140349). S.O. acknowledges the support of the Leverhulme Trust. S.J. acknowledges support from Korea Basic Science Research Program through NRF-2014R1A6A3A03057484 and NRF-2015R1D1A4A01020961, and I. H. P. through NRF-2015R1A2A1A01006870 and NRF-2015R1A2A1A15055344. R. A., D. F. and D. S. acknowledge support from RSF (grant 17-12-01378). A. K. acknowledges the Science and Education Ministry of Kazakhstan (grant 0075/GF4).

On 2019 August 14, the Advanced LIGO and Virgo interferometers detected the high-significance gravitational wave (GW) signal S190814bv. The GW data indicated that the event resulted from a neutron star-black hole (NSBH) merger, or potentially a low-mass binary BH merger. Due to the low false-alarm rate and the precise localization (23 deg at 90%), S190814bv presented the community with the best opportunity yet to directly observe an optical/near-infrared counterpart to an NSBH merger. To search for potential counterparts, the GROWTH Collaboration performed real-time image subtraction on six nights of public Dark Energy Camera images acquired in the 3 weeks following the merger, covering >98% of the localization probability. Using a worldwide network of follow-up facilities, we systematically undertook spectroscopy and imaging of optical counterpart candidates. Combining these data with a photometric redshift catalog, we ruled out each candidate as the counterpart to S190814bv and placed deep, uniform limits on the optical emission associated with S190814bv. For the nearest consistent GW distance, radiative transfer simulations of NSBH mergers constrain the ejecta mass of S190814bv to be M < 0.04 M at polar viewing angles, or M < 0.03 M if the opacity is κ < 2 cmg. Assuming a tidal deformability for the NS at the high end of the range compatible with GW170817 results, our limits would constrain the BH spin component aligned with the orbital momentum to be χ < 0.7 for mass ratios Q < 6, with weaker constraints for more compact NSs. ; This work was supported by the GROWTH (Global Relay of Observatories Watching Transients Happen) project funded by the National Science Foundation under PIRE grant No. 1545949. GROWTH is a collaborative project among California Institute of Technology (USA), University of Maryland College Park (USA), University of Wisconsin Milwaukee (USA), Texas Tech University (USA), San Diego State University (USA), University of Washington (USA), Los Alamos National Laboratory (USA), Tokyo Institute of Technology (Japan), National Central University (Taiwan), Indian Institute of Astrophysics (India), Indian Institute of Technology Bombay (India), Weizmann Institute of Science (Israel), The Oskar Klein Centre at Stockholm University (Sweden), Humboldt University (Germany), Liverpool John Moores University (UK), and University of Sydney (Australia). D.A.G. acknowledges support from Hubble Fellowship grant HST-HF2-51408.001-A. Support for program No. HST-HF251408.001-A is provided by NASA through a grant from the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. We gratefully acknowledge Amazon Web Services, Inc., for a generous grant (PS_IK_ FY2019_Q3_ Caltech_Gravitational_Wave) that funded our use of the Amazon Web Services cloud computing infrastructure to process the DECam data. P.E.N. acknowledges support from the DOE through DE-FOA-0001088, Analytical Modeling for Extreme-Scale Computing Environments. D.A.P. and D.A.G. performed the work associated with this project at the Aspen Center for Physics, which is supported by National Science Foundation grant PHY-1607611. This work was partially supported by a grant from the Simons Foundation. A.J.C.-T. thanks I. Agudo, J. Cepa, V. Dhillon, J. A. Font, A. MartinCarrillo, S. R. Oates, S. B. Pandey, E. Pian, R. Sanchez-Ramirez, A. M. Sintes, V. Sokolov, and B.-B. Zhang for fruitful conversations. F.F. gratefully acknowledges support from NASA through grant 80NSSC18K0565 and from the NSF through grant PHY1806278. M.B., A.G., E.K., S.D., and J.S. acknowledge support from the G.R.E.A.T research environment funded by the Swedish National Science Foundation. J.S. acknowledges support from the Knut and Alice Wallenberg Foundation. J.S.B. and K.Z. are partially supported by a Gordon and Betty Moore Foundation Data-Driven Discovery grant. D.A.H.B. acknowledges research support from the National Research Foundation of South Africa. M.W.C. is supported by the David and Ellen Lee Postdoctoral Fellowship at the California Institute of Technology. S.N. and G.R. are grateful for support from VIDI, Projectruimte, and TOP Grants of the Innovational Research Incentives Scheme (Vernieuwingsimpuls) financed by the Netherlands Organization for Scientific Research (NWO). H.K. and K.Z. thank the LSSTC Data Science Fellowship Program, which is funded by LSSTC, NSF Cybertraining grant No. 1829740, the Brinson Foundation, and the Moore Foundation; his participation in the program has benefited this work. D.D. is supported by an Australian Government Research Training Program Scholarship. P.G. is supported by NASA Earth and Space Science Fellowship (ASTRO18F-0085). D.L.K. was supported by NSF grant AST-1816492. Y.D.H. thanks the support by the program of China Scholarships Council (CSC) under grant No. 201406660015. A.K.H.K. acknowledges support from the Ministry of Science and Technology of the Republic of China (Taiwan) through grants 107-2628-M-007-003 and 1082628-M-007-005-RSP. V.Z.G. acknowledges support from the University of Washington College of Arts and Sciences, Department of Astronomy, and the DIRAC Institute. University of Washington's DIRAC Institute is supported through generous gifts from the Charles and Lisa Simonyi Fund for Arts and Sciences and the Washington Research Foundation. M.J. and A.C. acknowledge the support of the Washington Research Foundation Data Science Term Chair fund and the UW Provost's Initiative in Data-Intensive Discovery. S.M. thanks the LSSTC Data Science Fellowship Program, which is funded by LSSTC, NSF Cybertraining Grant-1829740, the Brinson Foundation, and the Moore Foundation; his participation in the program has benefited this work. M.G. is supported by the Polish NCN MAESTRO grant 2014/14/A/ST9/00121. This research has made use of the VizieR catalog access tool, CDS, Strasbourg, France (doi:10.26093/cds/vizier). The original description of the VizieR service was published in A&AS 143, 23. This project used data obtained with the Dark Energy Camera (DECam), which was constructed by the Dark Energy Survey (DES) collaborating institutions: Argonne National Lab, University of California Santa Cruz, University of Cambridge, Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid, University of Chicago, University College London, DES-Brazil consortium, University of Edinburgh, ETH-Zurich, University of Illinois at Urbana-Champaign, Institut de Ciencies de l'Espai, Institut de Fisica d'Altes Energies, Lawrence Berkeley National Lab, Ludwig-Maximilians Universitat, University of Michigan, National Optical Astronomy Observatory, University of Nottingham, Ohio State University, University of Pennsylvania, University of Portsmouth, SLAC National Lab, Stanford University, University of Sussex, and Texas A&M University. Funding for DES, including DECam, has been provided by the U.S. Department of Energy, National Science Foundation, Ministry of Education and Science (Spain), Science and Technology Facilities Council (UK), Higher Education Funding Council (England), National Center for Supercomputing Applications, Kavli Institute for Cosmological Physics, Financiadora de Estudos e Projetos, Fundacao Carlos Chagas Filho de Amparo a Pesquisa, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia e Tecnologia (Brazil), the German Research Foundation-sponsored cluster of excellence "Origin and Structure of the Universe," and the DES collaborating institutions. The Liverpool Telescope is operated on the island of La Palma by Liverpool John Moores University in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias with financial support from the UK Science and Technology Facilities Council. Based on observations made with the Gran Telescopio Canarias (GTC), installed in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias, in the island of La Palma. This work is partly based on data obtained with the instrument OSIRIS, built by a Consortium led by the Instituto de Astrofisica de Canarias in collaboration with the Instituto de Astronomia of the Universidad Autonoma de Mexico. OSIRIS was funded by GRANTECAN and the National Plan of Astronomy and Astrophysics of the Spanish Government. Some of the observations reported in this paper were obtained with the Southern African Large Telescope (SALT). Polish participation in SALT is funded by grant No. MNiSW DIR/WK/2016/07.

Facilities: Liverpool:2 m, FTN, OO:0.65, MLO:1 m, BAT, OAO:0.5 m, Swift, Mayall. Software: IRAF (v2.16.1; Tody 1993), Starlink (v2015B; Disney & Wallace 1982), APHOT (Pravec et al. 1994), HEASOFT (v6.16), XIMAGE (v4.5.1), XSPEC (v12.8.2; Arnaud 1996), XSELECT (v2.4c), R (R Development Core Team 2011). ; The Andromeda Galaxy recurrent nova M31N 2008-12a had been observed in eruption 10 times, including yearly eruptions from 2008 to 2014. With a measured recurrence period of Prec = 351 ± 13 days (we believe the true value to be half of this) and a white dwarf very close to the Chandrasekhar limit, M31N 2008-12a has become the leading pre-explosion supernova type Ia progenitor candidate. Following multi-wavelength follow-up observations of the 2013 and 2014 eruptions, we initiated a campaign to ensure early detection of the predicted 2015 eruption, which triggered ambitious ground- and space-based follow-up programs. In this paper we present the 2015 detection, visible to near-infrared photometry and visible spectroscopy, and ultraviolet and X-ray observations from the Swift observatory. The LCOGT 2 m (Hawaii) discovered the 2015 eruption, estimated to have commenced at August 28.28 ± 0.12 UT. The 2013–2015 eruptions are remarkably similar at all wavelengths. New early spectroscopic observations reveal short-lived emission from material with velocities ∼13,000 km s^−1, possibly collimated outflows. Photometric and spectroscopic observations of the eruption provide strong evidence supporting a red giant donor. An apparently stochastic variability during the early supersoft X-ray phase was comparable in amplitude and duration to past eruptions, but the 2013 and 2015 eruptions show evidence of a brief flux dip during this phase. The multi-eruption Swift/XRT spectra show tentative evidence of high-ionization emission lines above a high-temperature continuum. Following Henze et al. (2015a), the updated recurrence period based on all known eruptions is Prec = 174 ± 10 days, and we expect the next eruption of M31N 2008-12a to occur around 2016 mid-September. ; A.F.V., and V.P.G. acknowledge support from RFBR Grant No. 16 February 00758. J.F., J.J., and G.S. acknowledge support from Spanish Ministry of Economy and Competitiveness (MINECO) grant AYA2014-59084-P, the E.U. FEDER funds, and AGAUR/Generalitat de Catalunya grant SGR0038/2014. S.F. acknowledges support from the Russian Scientific Foundation (grant N 14-50-00043) and the Russian Government Program of Competitive Growth of Kazan Federal University. M. Henze acknowledges the support of the Spanish MINECO under grant FDPI-2013-16933. M. Hernanz acknowledges MINECO support under grant ESP2014-56003-R.K.H. was supported by the project RVO:67985815. J.P.O. and K.L.P. acknowledge funding from the UK Space Agency. VARMR acknowledges financial support from the Radboud Excellence Initiative. S.C.W. acknowledges a visiting research fellowship at LJMU. This work has been supported in part by NSF grant AST-1009566 and NASA grant HST-Go-14125.012. ; Peer-reviewed ; Post-print