Science and Technology Facilities Council

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Author(s): Collaboration, The ATLAS; Aad, G; Abat, E; Abdallah, J; Abdelalim, AA; Abdesselam, A; Abdinov, O; Abi, BA; Abolins, M; Abramowicz, H; Acerbi, E; Acharya, BS; Achenbach, R; Ackers, M; Adams, DL; Adamyan, F; Addy, TN; Aderholz, M; Adorisio, C; Adragna, P; Aharrouche, M; Ahlen, SP; Ahles, F; Ahmad, A; Ahmed, H; Aielli, G; Åkesson, PF; Åkesson, TPA; Akimov, AV; Alam, SM; Albert, J; Albrand, S; Aleksa, M; Aleksandrov, IN; Aleppo, M; Alessandria, F; Alexa, C; Alexander, G; Alexopoulos, T; Alimonti, G; Aliyev, M; Allport, PP; Allwood-Spiers, SE; Aloisio, A; Alonso, J; Alves, R; Alviggi, MG; Amako, K; Amaral, P; Amaral, SP; Ambrosini, G; Ambrosio, G; Amelung, C; Ammosov, VV; Amorim, A; Amram, N; Anastopoulos, C; Anderson, B; Anderson, KJ; Anderssen, EC; Andreazza, A; Andrei, V; Andricek, L; Andrieux, M-L; Anduaga, XS; Anghinolfi, F; Antonaki, A; Antonelli, M; Antonelli, S; Apsimon, R; Arabidze, G; Aracena, I; Arai, Y; Arce, ATH; Archambault, JP; Arguin, J-F; Arik, E; Arik, M; Arms, KE; Armstrong, SR; Arnaud, M; Arnault, C; Artamonov, A; Asai, S; Ask, S

A potential enabler of a low carbon economy is the energy vector hydrogen. However, issues associated with hydrogen storage and distribution are currently a barrier for its implementation. Hence, other indirect storage media such as ammonia and methanol are currently being considered. Of these, ammonia is a carbon free carrier which offers high energy density; higher than compressed air. Hence, it is proposed that ammonia, with its established transportation network and high flexibility, could provide a practical next generation system for energy transportation, storage and use for power generation. Therefore, this review highlights previous influential studies and ongoing research to use this chemical as a viable energy vector for power applications, emphasizing the challenges that each of the reviewed technologies faces before implementation and commercial deployment is achieved at a larger scale. The review covers technologies such as ammonia in cycles either for power or CO2 removal, fuel cells, reciprocating engines, gas turbines and propulsion technologies, with emphasis on the challenges of using the molecule and current understanding of the fundamental combustion patterns of ammonia blends.

The LHCb experiment is dedicated to precision measurements of CP violation and rare decays of B hadrons at the Large Hadron Collider (LHC) at CERN (Geneva). The initial configuration and expected performance of the detector and associated systems, as established by test beam measurements and simulation studies, is described.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

We present the photometric calibration of the Swift Ultraviolet/Optical Telescope (UVOT) which includes: optimum photometric and background apertures, effective area curves, colour transformations, conversion factors for count rates to flux and the photometric zero-points (which are accurate to better than 4 per cent) for each of the seven UVOT broad-band filters. The calibration was performed with observations of standard stars and standard star fields that represent a wide range of spectral star types. The calibration results include the position-dependent uniformity, and instrument response over the 1600-8000 operational range. Because the UVOT is a photon-counting instrument, we also discuss the effect of coincidence loss on the calibration results. We provide practical guidelines for using the calibration in UVOT data analysis. The results presented here supersede previous calibration results.

In response to the 2013 Update of the European Strategy for Particle Physics, the Future Circular Collider (FCC) study was launched, as an international collaboration hosted by CERN. This study covers a highest-luminosity high-energy lepton collider (FCC-ee) and an energy-frontier hadron collider (FCC-hh), which could, successively, be installed in the same 100 km tunnel. The scientific capabilities of the integrated FCC programme would serve the worldwide community throughout the 21st century. The FCC study also investigates an LHC energy upgrade, using FCC-hh technology. This document constitutes the second volume of the FCC Conceptual Design Report, devoted to the electron-positron collider FCC-ee. After summarizing the physics discovery opportunities, it presents the accelerator design, performance reach, a staged operation scenario, the underlying technologies, civil engineering, technical infrastructure, and an implementation plan. FCC-ee can be built with today's technology. Most of the FCC-ee infrastructure could be reused for FCC-hh. Combining concepts from past and present lepton colliders and adding a few novel elements, the FCC-ee design promises outstandingly high luminosity. This will make the FCC-ee a unique precision instrument to study the heaviest known particles (Z, W and H bosons and the top quark), offering great direct and indirect sensitivity to new physics.

The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with a mission to develop, test, distribute and promote software for macromolecular crystallography. The CCP4 suite is a multiplatform collection of programs brought together by familiar execution routines, a set of common libraries and graphical interfaces. The CCP4 suite has experienced several considerable changes since its last reference article, involving new infrastructure, original programs and graphical interfaces. This article, which is intended as a general literature citation for the use of the CCP4 software suite in structure determination, will guide the reader through such transformations, offering a general overview of the new features and outlining future developments. As such, it aims to highlight the individual programs that comprise the suite and to provide the latest references to them for perusal by crystallographers around the world.

Abstract The laser–matter interaction and solidification phenomena associated with laser additive manufacturing (LAM) remain unclear, slowing its process development and optimisation. Here, through in situ and operando high-speed synchrotron X-ray imaging, we reveal the underlying physical phenomena during the deposition of the first and second layer melt tracks. We show that the laser-induced gas/vapour jet promotes the formation of melt tracks and denuded zones via spattering (at a velocity of 1 m s −1 ). We also uncover mechanisms of pore migration by Marangoni-driven flow (recirculating at a velocity of 0.4 m s −1 ), pore dissolution and dispersion by laser re-melting. We develop a mechanism map for predicting the evolution of melt features, changes in melt track morphology from a continuous hemi-cylindrical track to disconnected beads with decreasing linear energy density and improved molten pool wetting with increasing laser power. Our results clarify aspects of the physics behind LAM, which are critical for its development.

Statistical learning based on a local representation of atomic structures provides a universal model of chemical stability.

Galaxy (https://galaxyproject.org) is deployed globally, predominantly through free-to-use services, supporting user-driven research that broadens in scope each year. Users are attracted to public Galaxy services by platform stability, tool and reference dataset diversity, training, support and integration, which enables complex, reproducible, shareable data analysis. Applying the principles of user experience design (UXD), has driven improvements in accessibility, tool discoverability through Galaxy Labs/subdomains, and a redesigned Galaxy ToolShed. Galaxy tool capabilities are progressing in two strategic directions: integrating general purpose graphical processing units (GPGPU) access for cutting-edge methods, and licensed tool support. Engagement with global research consortia is being increased by developing more workflows in Galaxy and by resourcing the public Galaxy services to run them. The Galaxy Training Network (GTN) portfolio has grown in both size, and accessibility, through learning paths and direct integration with Galaxy tools that feature in training courses. Code development continues in line with the Galaxy Project roadmap, with improvements to job scheduling and the user interface. Environmental impact assessment is also helping engage users and developers, reminding them of their role in sustainability, by displaying estimated CO2 emissions generated by each Galaxy job.

By using the ATLAS detector, observations have been made of a centrality-dependent dijet asymmetry in the collisions of lead ions at the Large Hadron Collider. In a sample of lead-lead events with a per-nucleon center of mass energy of 2.76 TeV, selected with a minimum bias trigger, jets are reconstructed in fine-grained, longitudinally segmented electromagnetic and hadronic calorimeters. The transverse energies of dijets in opposite hemispheres are observed to become systematically more unbalanced with increasing event centrality leading to a large number of events which contain highly asymmetric dijets. This is the first observation of an enhancement of events with such large dijet asymmetries, not observed in proton-proton collisions, which may point to an interpretation in terms of strong jet energy loss in a hot, dense medium.

We report the results of a search for ${\ensuremath{\nu}}_{e}$ appearance in a ${\ensuremath{\nu}}_{\ensuremath{\mu}}$ beam in the MINOS long-baseline neutrino experiment. With an improved analysis and an increased exposure of $8.2\ifmmode\times\else\texttimes\fi{}{10}^{20}$ protons on the NuMI target at Fermilab, we find that $2{sin}^{2}({\ensuremath{\theta}}_{23}){sin}^{2}(2{\ensuremath{\theta}}_{13})<0.12(0.20)$ at 90% confidence level for $\ensuremath{\delta}=0$ and the normal (inverted) neutrino mass hierarchy, with a best-fit of $2{sin}^{2}({\ensuremath{\theta}}_{23}){sin}^{2}(2{\ensuremath{\theta}}_{13})={0.041}_{\ensuremath{-}0.031}^{+0.047}({0.079}_{\ensuremath{-}0.053}^{+0.071})$. The ${\ensuremath{\theta}}_{13}=0$ hypothesis is disfavored by the MINOS data at the 89% confidence level.

Abstract: We review the physics opportunities of the Future Circular Collider, covering its e+e-, pp, ep and heavy ion programmes. We describe the measurement capabilities of each FCC component, addressing the study of electroweak, Higgs and strong interactions, the top quark and flavour, as well as phenomena beyond the Standard Model. We highlight the synergy and complementarity of the different colliders, which will contribute to a uniquely coherent and ambitious research programme, providing an unmatchable combination of precision and sensitivity to new physics.

Abstract: In response to the 2013 Update of the European Strategy for Particle Physics (EPPSU), the Future Circular Collider (FCC) study was launched as a world-wide international collaboration hosted by CERN. The FCC study covered an energy-frontier hadron collider (FCC-hh), a highest-luminosity high-energy lepton collider (FCC-ee), the corresponding 100 km tunnel infrastructure, as well as the physics opportunities of these two colliders, and a high-energy LHC, based on FCC-hh technology. This document constitutes the third volume of the FCC Conceptual Design Report, devoted to the hadron collider FCC-hh. It summarizes the FCC-hh physics discovery opportunities, presents the FCC-hh accelerator design, performance reach, and staged operation plan, discusses the underlying technologies, the civil engineering and technical infrastructure, and also sketches a possible implementation. Combining ingredients from the Large Hadron Collider (LHC), the high-luminosity LHC upgrade and adding novel technologies and approaches, the FCC-hh design aims at significantly extending the energy frontier to 100 TeV. Its unprecedented centre of-mass collision energy will make the FCC-hh a unique instrument to explore physics beyond the Standard Model, offering great direct sensitivity to new physics and discoveries.

DASH is a user-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures. Algorithms for multiple peak fitting, unit-cell indexing and space-group determination are included as part of the program. Molecular models can be read in a number of formats and automatically converted to Z-matrices in which flexible torsion angles are automatically identified. Simulated annealing is used to search for the global minimum in the space that describes the agreement between observed and calculated structure factors. The simulated annealing process is very fast, which in part is due to the use of correlated integrated intensities rather than the full powder pattern. Automatic minimization of the structures obtained by simulated annealing and automatic overlay of solutions assist in assessing the reproducibility of the best solution, and therefore in determining the likelihood that the global minimum has been obtained.

Abstract A climate data record of global sea surface temperature (SST) spanning 1981–2016 has been developed from 4 × 10 12 satellite measurements of thermal infra-red radiance. The spatial area represented by pixel SST estimates is between 1 km 2 and 45 km 2 . The mean density of good-quality observations is 13 km −2 yr −1 . SST uncertainty is evaluated per datum, the median uncertainty for pixel SSTs being 0.18 K. Multi-annual observational stability relative to drifting buoy measurements is within 0.003 K yr −1 of zero with high confidence, despite maximal independence from in situ SSTs over the latter two decades of the record. Data are provided at native resolution, gridded at 0.05° latitude-longitude resolution (individual sensors), and aggregated and gap-filled on a daily 0.05° grid. Skin SSTs, depth-adjusted SSTs de-aliased with respect to the diurnal cycle, and SST anomalies are provided. Target applications of the dataset include: climate and ocean model evaluation; quantification of marine change and variability (including marine heatwaves); climate and ocean-atmosphere processes; and specific applications in ocean ecology, oceanography and geophysics.

Sparse matrix factorization algorithms for general problems are typically characterized by irregular memory access patterns that limit their performance on parallel-vector supercomputers. For symmetric problems, methods such as the multifrontal method avoid indirect addressing in the innermost loops by using dense matrix kernels. However, no efficient LU factorization algorithm based primarily on dense matrix kernels exists for matrices whose pattern is very unsymmetric. We address this deficiency and present a new unsymmetric-pattern multifrontal method based on dense matrix kernels. As in the classical multifrontal method, advantage is taken of repetitive structure in the matrix by factorizing more than one pivot in each frontal matrix, thus enabling the use of Level 2 and Level 3 BLAS. The performance is compared with the classical multifrontal method and other unsymmetric solvers on a CRAY C-98.

CERN-LHC. Measurement of inclusive charged particle distributions in proton proton collisions at centre-of-mass energies 0.9, 2.36 and 7 TeV using a single-arm minimum-bias trigger. Distributions of charged particle multiplicity and its dependence on pseudorapidity and transverse momentum are presented from ~190 mub-1 of data at 7 Tev, ~7 mub-1 at 0.9 TeV, and ~0.1 mub-1 at 2.36 GeV. UPDATE 20/05/2016: A wrong point was removed from table 16.

The structure of 1 : 2 choline chloride : urea (reline) deep eutectic solvent has been determined, showing extensive hydrogen bonding between all species.