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- Gonze, X., et al.
(författare)
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Recent developments in the ABINIT software package
- 2016
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655. ; 205, s. 106-131
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Tidskriftsartikel (refereegranskat)abstract
- ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe-Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. Program summary: . Program title: ABINIT. . Catalogue identifier: AEEU_v2_0. . Program summary URL: . http://cpc.cs.qub.ac.uk/summaries/AEEU_v2_0.html . . Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. . Licensing provisions: GNU General Public License, version 3. . No. of lines in distributed program, including test data, etc.: 4845789. . No. of bytes in distributed program, including test data, etc.: 71340403. . Distribution format: tar.gz. . Programming language: Fortran2003, PERL scripts, Python scripts. . Classification: 7.3, 7.8. . External routines: (all optional) BigDFT [2], ETSF_IO [3], libxc [4], NetCDF [5], MPI [6], Wannier90 [7], FFTW [8]. . Catalogue identifier of previous version: AEEU_v1_0. . Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2582. . Does the new version supersede the previous version?: Yes. The abinit-7.10.5 version is now the up to date stable version of ABINIT. . Nature of problem: . This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational life-times, and others. . Solution method: . Software application based on Density Functional Theory, Many-Body Perturbation Theory and Dynamical Mean Field Theory, pseudopotentials, with plane waves or wavelets as basis functions. . Reasons for new version: . Since 2009, the abinit-5.7.4 version of the code has considerably evolved and is not yet up to date. The abinit- 7.10.5 version contains new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions. . Summary of revisions: . •new physical features: quantum effects for the nuclei treated by the Path-integral Molecular Dynamics; finding transition states using image dynamics (NEB or string methods); two component DFT for electron-positron annihilation; linear response in a Projector Augmented-Wave approach -PAW-, electron-phonon interactions and temperature dependence of the gap; Bethe Salpeter Equation -BSE-; Dynamical Mean Field Theory (DMFT).•new technical features: development of a PAW approach for a wavelet basis; parallelisation of the code on more than 10,000 processors; new build system.•new features in the ABINIT package: tests; test farm; new tutorials; new pseudopotentials and PAW atomic data tables; GUI and postprocessing tools like the AbiPy and APPA libraries. . Running time: . It is difficult to answer to the question as the use of ABINIT is very large. On one hand, ABINIT can run on 10,000 processors for hours to perform quantum molecular dynamics on large systems. On the other hand, tutorials for students can be performed on a laptop within a few minutes. . References: . 1 http://www.gnu.org/copyleft/gpl.txt 2 http://bigdft.org 3 http://www.etsf.eu/fileformats 4 http://www.tddft.org/programs/octopus/wiki/index.php/Libxc 5 http://www.unidata.ucar.edu/software/netcdf 6 https://en.wikipedia.org/wiki/Message_Passing_Interface 7 http://www.wannier.org 8M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216-231 (2005). . .
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- Beck, S., et al.
(författare)
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Experimenting with Open Innovation in Science (OIS) practices: A novel approach to co-developing research proposals
- 2021
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Ingår i: CERN IdeaSquare Journal of Experimental Innovation. - 2413-9505. ; 5:2, s. 28-49
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Tidskriftsartikel (refereegranskat)abstract
- Co-producing scientific research with those who are affected by it is an emerging phenomenon in contemporary science. This article summarizes and reflects on both the process and outcome of a novel experiment to co-develop scientific research proposals in the field of Open Innovation in Science (OIS), wherein scholars engaged in the study of open and collaborative practices collaborated with the “users” of their research, i.e., scientists who apply such practices in their own research. The resulting co-developed research proposals focus on scientific collaboration, open data, and knowledge sharing and are available as an appendix to this article.
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- Beck, S., et al.
(författare)
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The Open Innovation in Science research field: a collaborative conceptualisation approach
- 2022
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Ingår i: Industry and Innovation. - : Informa UK Limited. - 1366-2716 .- 1469-8390. ; 29:2, s. 136-185
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Tidskriftsartikel (refereegranskat)abstract
- Openness and collaboration in scientific research are attracting increasing attention from scholars and practitioners alike. However, a common understanding of these phenomena is hindered by disciplinary boundaries and disconnected research streams. We link dispersed knowledge on Open Innovation, Open Science, and related concepts such as Responsible Research and Innovation by proposing a unifying Open Innovation in Science (OIS) Research Framework. This framework captures the antecedents, contingencies, and consequences of open and collaborative practices along the entire process of generating and disseminating scientific insights and translating them into innovation. Moreover, it elucidates individual-, team-, organisation-, field-, and society-level factors shaping OIS practices. To conceptualise the framework, we employed a collaborative approach involving 47 scholars from multiple disciplines, highlighting both tensions and commonalities between existing approaches. The OIS Research Framework thus serves as a basis for future research, informs policy discussions, and provides guidance to scientists and practitioners.
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- Sengoelge, M, et al.
(författare)
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Are There Changes in Inequalities in Injuries? A Review of Evidence in the WHO European Region
- 2019
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Ingår i: International journal of environmental research and public health. - : MDPI AG. - 1660-4601. ; 16:4
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Tidskriftsartikel (refereegranskat)abstract
- Decreases in injury rates globally and in Europe in the past decades, although encouraging, may mask previously reported social inequalities between and within countries that persist or even increase. European research on this issue has not been systematically reviewed, which is the aim of this article. Between and within-country studies from the WHO European Region that investigate changes in social inequalities in injuries over time or in recent decades were sought in PubMed, Scopus, and Web of Science. Of the 27 studies retained, seven were cross-country and 20 were country-specific. Twelve reported changes in inequalities over time and the remaining 15 shed light on other aspects of inequalities. A substantial downward trend in injuries is reported for all causes and cause-specific ones—alongside persisting inequalities between countries and, in a majority of studies, within countries. Studies investigate diverse questions in different population groups. Depending on the social measure and injury outcome considered, many report inequalities in injuries albeit to a varying degree. Despite the downward trends in risk levels, relative social inequalities in injuries remain a persisting public health issue in the European Region.
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- Khan, UR, et al.
(författare)
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Country level economic disparities in child injury mortality
- 2015
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Ingår i: Archives of disease in childhood. - : BMJ. - 1468-2044 .- 0003-9888. ; 100100 Suppl 1, s. S29-S33
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Tidskriftsartikel (refereegranskat)abstract
- Injuries are a neglected cause of child mortality globally and the burden is unequally distributed in resource poor settings. The aim of this study is to explore the share and distribution of child injury mortality across country economic levels and the correlation between country economic level and injuries.MethodsAll-cause and injury mortality rates per 100 000 were extracted for 187 countries for the 1–4 age group and under 5s from the Global Burden of Disease Study 2010. Countries were grouped into four economic levels. Gross domestic product (GDP) per capita was used to determine correlation with injury mortality.ResultsFor all regions and country economic levels, the share of injuries in all-cause mortality was greater when considering the 1–4 age group than under 5s, ranging from 36.6% in Organization for Economic Cooperation and Development countries to 10.6% in Sub-Saharan Africa. Except for Sub-Saharan Africa, there is a graded association between country economic level and 1–4 injury mortality across regions, with all low-income countries having the highest rates. Except for the two regions with the highest overall injury mortality rates, there is a significant negative correlation between GDP and injury mortality in Latin America and the Caribbean, Eastern Europe/Central Asia, Asia East/South-East and Pacific and North Africa/ Middle East.ConclusionsChild injury mortality is unevenly distributed across regions and country economic level to the detriment of poorer countries. A significant negative correlation exists between GDP and injury in all regions, exception for the most resource poor where the burden of injuries is highest.
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- Laflamme, L, et al.
(författare)
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Prevention of suicidal behavior in older people: A systematic review of reviews
- 2022
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Ingår i: PloS one. - : Public Library of Science (PLoS). - 1932-6203. ; 17:1, s. e0262889-
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Tidskriftsartikel (refereegranskat)abstract
- Older people have the highest rates of suicide, yet the evidence base on effective suicide preventions in late-life is limited. This systematic review of reviews aims to synthesize data from existing reviews on the prevention and/or reduction of suicide behavior in late-life and evidence for effectiveness of interventions. A systematic database search was conducted in eight electronic databases from inception to 4/2020 for reviews targeting interventions among adults ≥ 60 to prevent and/or reduce suicide, suicide attempt, self-harm and suicidal ideation. Four high quality reviews were included and interventions categorized as pharmacological (antidepressant use: 239 RCTs, seven observational studies) and behavioral (physical activity: three observational studies, and multifaceted primary-care-based collaborative care for depression screening and management: four RCTs). The 2009 antidepressant use review found significant risk reduction for suicide attempt/self-harm (OR = 0.06, 95% CI 0.01–0.58) and suicide ideation (OR = 0.39, 95% CI 0.18–0.78) versus placebo. The 2015 review found an increased risk of attempts with antidepressants versus no treatment (RR = 1.18, 95% CI 1.10–1.27) and no statistically significant change in suicides versus no treatment (RR = 1.06, 95% CI 0.68–1.66) or ideation versus placebo (OR = 0.52, 95% CI 0.14–1.94). Protective effects were found for physical activity on ideation in 2 out of 3 studies when comparing active versus inactive older people. Collaborative care demonstrated significantly less attempts/ideation (OR = 0.80, 95% CI 0.68–0.94) in intervention group versus usual care. The results of this review of reviews find the evidence inconclusive towards use of antidepressants for the prevention of suicidal behavior in older people, thus monitoring is required prior to start, dosage change or cessation of antidepressants. Evidence to date supports physical activity and collaborative management for reduction of suicide ideation, but additional trials are required for a meta-analysis. To build on these findings, continued high-quality research is warranted to evaluate the effectiveness of interventions in late life.
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