Institution
Science and Technology Facilities Council
Government•Swindon, United Kingdom•
About: Science and Technology Facilities Council is a government organization based out in Swindon, United Kingdom. It is known for research contribution in the topics: Detector & Neutron. The organization has 1572 authors who have published 2130 publications receiving 46781 citations. The organization is also known as: STFC.
Topics: Detector, Neutron, Neutron diffraction, Neutron scattering, Laser
Papers published on a yearly basis
Papers
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Ghent University1, Forschungszentrum Jülich2, Aalto University3, Åbo Akademi University4, Vienna University of Technology5, Duke University6, University of Grenoble7, École Polytechnique Fédérale de Lausanne8, Durham University9, International School for Advanced Studies10, Max Planck Society11, Uppsala University12, Fritz Haber Institute of the Max Planck Society13, Humboldt University of Berlin14, Technical University of Denmark15, National Institute of Standards and Technology16, University of Udine17, Université catholique de Louvain18, University of Basel19, Harvard University20, University of California, Davis21, Rutgers University22, University of York23, Wake Forest University24, Science and Technology Facilities Council25, University of Oxford26, University of Vienna27, Leibniz Institute for Neurobiology28, Dresden University of Technology29, Radboud University Nijmegen30, University of Tokyo31, Centre national de la recherche scientifique32, University of Cambridge33, Royal Holloway, University of London34, University of California, Santa Barbara35, University of Luxembourg36, Los Alamos National Laboratory37, Harbin Institute of Technology38
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Abstract: 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.
1,141 citations
University of Paderborn1, University of Zurich2, Lawrence Berkeley National Laboratory3, IBM4, McGill University5, ETH Zurich6, Victoria University, Australia7, Aalto University8, University of Regensburg9, University of Lincoln10, Intel11, Pacific Northwest National Laboratory12, University of Insubria13, Bosch14, Science and Technology Facilities Council15, Paul Scherrer Institute16
TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.
Abstract: 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.
938 citations
TL;DR: In this article, the photometric calibration of the Swift Ultraviolet/Optical Telescope (UVOT) was performed with observations of standard stars and standard star fields that represent a wide range of spectral star types.
Abstract: 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 A 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.
935 citations
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TL;DR: In this article, the authors highlight 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.
908 citations
University of Paderborn1, University of Zurich2, Lawrence Berkeley National Laboratory3, IBM4, McGill University5, ETH Zurich6, Victoria University, Australia7, Aalto University8, University of Regensburg9, University of Lincoln10, Intel11, Pacific Northwest National Laboratory12, University of Insubria13, Bosch14, Science and Technology Facilities Council15, Paul Scherrer Institute16
TL;DR: This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations and puts the emphasis on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.
Abstract: 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.
632 citations
Authors
Showing all 1584 results
| Name | H-index | Papers | Citations |
|---|---|---|---|
| Marc Weber | 167 | 2716 | 153502 |
| Rob Ivison | 166 | 1161 | 102314 |
| Tim Adye | 143 | 1898 | 109010 |
| Alexander Belyaev | 142 | 1895 | 100796 |
| James Jackson | 131 | 518 | 73407 |
| Scott Thomas | 131 | 1219 | 85507 |
| Ian R Tomalin | 131 | 1280 | 85604 |
| Stephen Haywood | 129 | 1011 | 81295 |
| David Smith | 129 | 2184 | 100917 |
| Joanne Cole | 129 | 1192 | 86365 |
| Stephen Burke | 128 | 887 | 72609 |
| Monika Wielers | 128 | 892 | 75810 |
| W. J. Murray | 128 | 1013 | 76325 |
| John Baines | 128 | 964 | 77990 |
| Philip Phillips | 128 | 1150 | 76509 |