A Survey of High-Quality Computational Libraries and their Impactin Science and Engineering Applications

Recently, a number of important scientific and engineering problems have been successfully studied and solved by means of computational modeling and simulation. Many of these computational models and simulations benefited from the use of available software tools and libraries to achieve high performance and portability. In this article, we present a reference matrix of the performance of robust, reliable and widely used tools mapped to scientific and engineering applications that use them. We aim at regularly maintaining and disseminating this matrix to the computational science community. This matrix will contain information on state-of-the-art computational tools, their applications and their use

Multi-dimensional gyrokinetic parameter studies based on eigenvalue computations

Plasma microinstabilities, which can be described in the framework of the linear gyrokinetic equations, are routinely computed in the context of stability analyses and transport predictions for magnetic confinement fusion experiments. The GENE code, which solves the gyrokinetic equations, has been coupled to the SLEPc package for an efficient iterative, matrix-free, and parallel computation of rightmost eigenvalues. This setup is presented, including the preconditioner which is necessary for the newly implemented Jacobi-Davidson solver. The fast computation of instabilities at a single parameter set is exploited to make parameter scans viable, that is to compute the solution at many points in the parameter space. Several issues related to parameter scans are discussed, such as an efficient parallelization over parameter sets and subspace recycling. © 2011 Elsevier B.V. All rights reserved.E. Romero and J.E. Roman were supported by the Spanish Ministry of Science and Innovation (MICINN) under project number TIN2009-07519.Merz, F.; Kowitz, C.; Romero Alcalde, E.; Román Moltó, JE.; Jenko, F. (2012). Multi-dimensional gyrokinetic parameter studies based on eigenvalue computations. Computer Physics Communications. 183(4):922-930. https://doi.org/10.1016/j.cpc.2011.12.018S922930183

Eigenvalue computations in the context of data-sparse approximations of integral operators

In this work, we consider the numerical solution of a large eigenvalue problem resulting from a finite rank discretization of an integral operator. We are interested in computing a few eigenpairs, with an iterative method, so a matrix representation that allows for fast matrix-vector products is required. Hierarchical matrices are appropriate for this setting, and also provide cheap LU decompositions required in the spectral transformation technique. We illustrate the use of freely available software tools to address the problem, in particular SLEPc for the eigensolvers and HLib for the construction of H-matrices. The numerical tests are performed using an astrophysics application. Results show the benefits of the data-sparse representation compared to standard storage schemes, in terms of computational cost as well as memory requirements.This work was partially supported by the Spanish Ministerio de Ciencia e Innovacion under projects TIN2009-07519, TIN2012-32846 and AIC10-D-000600 and by Fundacao para a Ciencia e a Tecnologia - FCT under project FCT/MICINN proc 441.00.Román Moltó, JE.; Vasconcelos, PB.; Nunes, AL. (2013). Eigenvalue computations in the context of data-sparse approximations of integral operators. Journal of Computational and Applied Mathematics. 237(1):171-181. doi:10.1016/j.cam.2012.07.021S171181237

Bringing research alive through stories: reflecting on research storytelling as a public engagement method

Stories are vital in making sense of our lives – and research. Consequently, 12 researchers from the University of Sheffield underwent a three-month training process from September to November 2019 to learn how to shape their research experiences into accessible, ten-minute, spoken stories. This culminated in a storytelling evening as part of the Economic and Social Research Council’s Festival of Social Science, at which researchers from different disciplines discussed various nature–society dynamics in diverse field sites in the Global South. By reflecting on the training process and the performance through qualitative interviews with storytellers and audience members, our study answers the research question: What lessons emerge from an interdisciplinary group of researchers engaging with research storytelling for public engagement? Our study addresses gaps in the literature by focusing on interdisciplinary research storytelling, spoken ten-minute stories, bringing together storytellers’ and audience’s viewpoints, and providing practical recommendations for researchers and practitioners. We argue that research storytelling can have diverse benefits for both researchers and listeners by promoting learning in an accessible format, boosting self-confidence and helping (un/re)learn scholarly communication. However, professional guidance and peer support, as well as ethical sensitivity, are crucial

Parallel finite element density functional computations exploiting grid refinement and subspace recycling

In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) h¿adaptive grid refinement techniques that reduce the total number of degrees of freedom in the real space grid while improving on the approximate resolution of the wanted solution; and (ii) subspace recycling of the approximate solution in self-consistent cycles with the aim of improving the performance of the generalized eigenproblem solver. These techniques are shown to give a convincing speed-up in the computation process by alleviating the overhead normally associated with computing systems with many degrees-of-freedom.The anonymous referees whose comments improved the presentation of this work are gratefully acknowledged. The work was supported by the Polish Ministry of Science and Higher Education N N519402837 and by the Spanish Ministry of Science and Innovation TIN2009-07519 and TIN2012-32846. The resources provided by the Barcelona Supercomputing Center are also acknowledged.Young, TD.; Romero Alcalde, E.; Román Moltó, JE. (2013). Parallel finite element density functional computations exploiting grid refinement and subspace recycling. Computer Physics Communications. 184(1):66-72. doi:10.1016/j.cpc.2012.08.011S6672184

In-medium relativistic kinetic theory and nucleon-meson systems

Within the $\sigma-\omega$ model of coupled nucleon-meson systems, a generalized relativistic Lenard--Balescu--equation is presented resulting from a relativistic random phase approximation (RRPA). This provides a systematic derivation of relativistic transport equations in the frame of nonequilibrium Green's function technique including medium effects as well as flucuation effects. It contains all possible processes due to one meson exchange and special attention is kept to the off--shell character of the particles. As a new feature of many particle effects, processes are possible which can be interpreted as particle creation and annihilation due to in-medium one meson exchange. In-medium cross sections are obtained from the generalized derivation of collision integrals, which possess complete crossing symmetries.Comment: See nucl-th/9310032 for revised version which the authors incompetently resubmitted rather than correctly replacing thi

Cosmological parameters from SDSS and WMAP

We measure cosmological parameters using the three-dimensional power spectrum P(k) from over 200,000 galaxies in the Sloan Digital Sky Survey (SDSS) in combination with WMAP and other data. Our results are consistent with a ``vanilla'' flat adiabatic Lambda-CDM model without tilt (n=1), running tilt, tensor modes or massive neutrinos. Adding SDSS information more than halves the WMAP-only error bars on some parameters, tightening 1 sigma constraints on the Hubble parameter from h~0.74+0.18-0.07 to h~0.70+0.04-0.03, on the matter density from Omega_m~0.25+/-0.10 to Omega_m~0.30+/-0.04 (1 sigma) and on neutrino masses from <11 eV to <0.6 eV (95%). SDSS helps even more when dropping prior assumptions about curvature, neutrinos, tensor modes and the equation of state. Our results are in substantial agreement with the joint analysis of WMAP and the 2dF Galaxy Redshift Survey, which is an impressive consistency check with independent redshift survey data and analysis techniques. In this paper, we place particular emphasis on clarifying the physical origin of the constraints, i.e., what we do and do not know when using different data sets and prior assumptions. For instance, dropping the assumption that space is perfectly flat, the WMAP-only constraint on the measured age of the Universe tightens from t0~16.3+2.3-1.8 Gyr to t0~14.1+1.0-0.9 Gyr by adding SDSS and SN Ia data. Including tensors, running tilt, neutrino mass and equation of state in the list of free parameters, many constraints are still quite weak, but future cosmological measurements from SDSS and other sources should allow these to be substantially tightened.Comment: Minor revisions to match accepted PRD version. SDSS data and ppt figures available at http://www.hep.upenn.edu/~max/sdsspars.htm

Transcriptomic analysis of the seminal vesicle response to the reproductive toxicant acrylamide

Background: The seminal vesicles synthesise bioactive factors that support gamete function, modulate the female reproductive tract to promote implantation, and influence developmental programming of offspring phenotype. Despite the significance of the seminal vesicles in reproduction, their biology remains poorly defined. Here, to advance understanding of seminal vesicle biology, we analyse the mouse seminal vesicle transcriptome under normal physiological conditions and in response to acute exposure to the reproductive toxicant acrylamide. Mice were administered acrylamide (25 mg/kg bw/day) or vehicle control daily for five consecutive days prior to collecting seminal vesicle tissue 72 h following the final injection. Results: A total of 15,304 genes were identified in the seminal vesicles with those encoding secreted proteins amongst the most abundant. In addition to reproductive hormone pathways, functional annotation of the seminal vesicle transcriptome identified cell proliferation, protein synthesis, and cellular death and survival pathways as prominent biological processes. Administration of acrylamide elicited 70 differentially regulated (fold-change ≥1.5 or ≤ 0.67) genes, several of which were orthogonally validated using quantitative PCR. Pathways that initiate gene and protein synthesis to promote cellular survival were prominent amongst the dysregulated pathways. Inflammation was also a key transcriptomic response to acrylamide, with the cytokine, Colony stimulating factor 2 (Csf2) identified as a top-ranked upstream driver and inflammatory mediator associated with recovery of homeostasis. Early growth response (Egr1), C-C motif chemokine ligand 8 (Ccl8), and Collagen, type V, alpha 1 (Col5a1) were also identified amongst the dysregulated genes. Additionally, acrylamide treatment led to subtle changes in the expression of genes that encode proteins secreted by the seminal vesicle, including the complement regulator, Complement factor b (Cfb). Conclusions: These data add to emerging evidence demonstrating that the seminal vesicles, like other male reproductive tract tissues, are sensitive to environmental insults, and respond in a manner with potential to exert impact on fetal development and later offspring health.David A. Skerrett-Byrne, Brett Nixon, Elizabeth G. Bromfield, James Breen, Natalie A. Trigg, Simone J. Stanger, Ilana R. Bernstein, Amanda L. Anderson, Tessa Lord, R. John Aitken, Shaun D. Roman, Sarah A. Robertson, and John E. Schjenke

E-retailing ethics in Egypt and its effect on customer repurchase intention

The theoretical understanding of online shopping behaviour has received much attention. Less focus has been given to the formation of the ethical issues that result from online shopper interactions with e-retailers. The vast majority of earlier research on this area is conceptual in nature and limited in scope by focusing on consumers’ privacy issues. Therefore, the purpose of this paper is to propose a theoretical model explaining what factors contribute to online retailing ethics and its effect on customer repurchase intention. The data were analysed using variance-based structural equation modelling, employing partial least squares regression. Findings indicate that the five factors of the online retailing ethics (security, privacy, non- deception, fulfilment/reliability, and corporate social responsibility) are strongly predictive of online consumers’ repurchase intention. The results offer important implications for e-retailers and are likely to stimulate further research in the area of e-ethics from the consumers’ perspective