The CECAM Electronic Structure Library and the modular software development paradigm

First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, from the compiler up, with the exception of linear-algebra and message-passing libraries. This model has been quite successful for decades. The rapid progress in methodology, however, has resulted in an ever increasing complexity of those programs, which implies a growing amount of replication in coding and in the recurrent re-engineering needed to adapt to evolving hardware architecture. The Electronic Structure Library (\esl) was initiated by CECAM (European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure programs and redesign them as free, open-source libraries. They include ``heavy-duty'' ones with a high degree of parallelisation, and potential for adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by scientists when implementing new ideas. It is a community effort, undertaken by developers of various successful codes, now facing the challenges arising in the new model. This modular paradigm will improve overall coding efficiency and enable specialists (computer scientists or computational scientists) to use their skills more effectively. It will lead to a more sustainable and dynamic evolution of software as well as lower barriers to entry for new developers

Student-centred approaches in Mathematics

Student-centred approaches in Mathematic

Thermally activated delayed fluorescence: A critical assessment of environmental effects on the singlet–triplet energy gap

The effective design of dyes optimized for thermally activated delayed fluorescence (TADF) requires the precise control of two tiny energies: the singlet–triplet gap, which has to be maintained within thermal energy, and the strength of spin–orbit coupling. A subtle interplay among low-energy excited states having dominant charge-transfer and local character then governs TADF efficiency, making models for environmental effects both crucial and challenging. The main message of this paper is a warning to the community of chemists, physicists, and material scientists working in the field: the adiabatic approximation implicitly imposed to the treatment of fast environmental degrees of freedom in quantum–classical and continuum solvation models leads to uncontrolled results. Several approximation schemes were proposed to mitigate the issue, but we underline that the adiabatic approximation to fast solvation is inadequate and cannot be improved; rather, it must be abandoned in favor of an antiadiabatic approach

Electronic text processing in the large South African life assurance companies

Includes bibliographical references.The use of computer technology and magnetic storage media for production typing led to a new term "word processing". In this research word processing is considered to be part only of a more comprehensive concept - electronic text processing. This research project is directed towards the role of electronic text processing as an integral part of information management and integrated administrative support in the large South African life assurance companies. As far as could be determined this is the first comprehensive research done on electronic text processing against a business administration background at university level

Ventilator Associated Pneumonia (VAP): a retrospective review of all children diagnosed with a VAP during 2017 and 2018, in the PICU, Red Cross War Memorial Children's Hospital.

Background: Ventilator Associated Pneumonia (VAP) is a common hospital acquired infection in children leading to an increase in morbidity and mortality. A study conducted in our PICU in 2013, showed that VAP rates decreased dramatically after implementation of a VAP bundle and appointing a VAP coordinator, to 4/1000 ventilator days. As part of a “Plan, Do, Study, Act” cycle, it was necessary to evaluate the efficacy of these interventions. Objectives: To evaluate the VAP rate in the PICU over a two year period from 2017 - 2018, and secondly to describe the causative organisms and antibiotic sensitivity/resistance patterns during this period. Methods: This was a retrospective, descriptive study using the existing PICU VAP database to identify cases. Additional information was retrieved from the PICU admission database as well as clinical folders. Results: Over the 2 years, 31 VAP cases were identified. The VAP rate in 2017 was 4.0 /1000 ventilator days and 5.4 /1000 ventilator days in 2018. Compliance with the VAP bundle was 68% in 2017 and 70% in 2018. The median(IQR) duration of ventilation in 2017 was 9 (6-12) days and 15 (11-28) days in 2018. The median(IQR) length of PICU stay in 2017 was 11 (8 – 22) days and 25 (17-37) days in 2018. The most common cultured organism was an ESBL Klebsiella pneumoniae sensitive to Amikacin and carbapenems. Conclusion: Our VAP rate has not decreased further since 2013. The VAP rate was slightly higher in 2018, and it is imperative that we improve compliance with the VAP bundle, in order to reduce VAP rates. Klebsiella pneumoniae and Pseudomonas aeruginosa were the commonest organisms causing VAPs and empiric use of Piptazobactam and Amikacin is still appropriate

Koyaanisqatsi in Cyberspace

Koyaanisqatsi is a Hopi Indian word that translates into English as 'life out of balance,' 'crazy life,' 'life in turmoil,' 'life disintegrating,' all meanings consistent with indicating 'a way of life which calls for another way of living.” While not wishing to suggest either that the international regime of intellectual property rights protection scientific and technical data and information is “crazy” or that it is “in turmoil”, this paper argues that the persisting drift of institutional change towards towards a stronger, more extensive and globally harmonized system of intellectual property protections during the past two decades has dangerously altered the balance between private rights and the public domain in data and information. In this regard we have embarked upon “a way of life which calls for another way of living.” High access charges imposed by holders of monopoly rights in intellectual property have overall consequences for the conduct of science that are particularly damaging to programs of exploratory research which are recognized to be critical for the sustained growth of knowledge-driven economies. Lack of restraint in privatizing the public domain in data and information has effects similar to those of non- cooperative behaviors among researchers in regard to the sharing of access to raw data-steams and information, or the systematic under- provision the documentation and annotation required to create reliably accurate and up-to-date public database resources. Both can significantly degrade the effectiveness of the research system as a whole. The urgency of working towards a restoration of proper balance between private property rights and the public domain in data and information arises from considerations beyond the need to protect the public knowledge commons upon which the vitality of open science depends. Policy-makers who seek to configure the institutional infrastructure to better accommodate emerging commercial opportunities of the information-intensive “new economy” – in the developed and developing countries alike –therefore have a common interest in reducing the impediments to the future commercial exploitation of peer-to-peer networking technologies which are likely to be posed by ever-more stringent enforcement of intellectual property rights.

The cost and cost-effectiveness of a text-messaging based intervention to support management of hypertension in South Africa

This project assessed the cost and cost-effectiveness of hypertension management in South Africa within the context of a text messaging-based intervention (StAR* study) conducted in an urban public-sector clinic in Cape Town. The StAR* study is a community randomized trial that investigated the effect of adherence support via short messaging service (SMS) on treatment adherence and patient outcomes for the management of hypertension at Vanguard CHC in Cape Town (Bobrow et al. 2016). Patients received behavioral text messages as reminders for them to collect and take their medication on time. The StAR* study, consisted of three arms that ran in parallel: participants in the control arm received unrelated messages; patients in the information-only arm received one-way information messages twice a week; and patients in the interactive arm received interactive SMS-texts at the same frequency as those in the information only arm (Bobrow et al. 2016). Patients in the interactive arm could respond to the messages and trigger a response from the healthcare provider. The text messaging based intervention was shown to improve hypertension outcomes over a 12-month period in hypertension patients by improving adherence and retention in care. The study showed, in the one-way intervention arm an improvement in adherence (measured by medication refill rates) and a small reduction in systolic blood pressure (2.2mm Hg reduction over 12months) (Bobrow et al. 2016). In this study, we assessed the cost and cost effectiveness of the StAR* intervention under routine care management at Vanguard CHC. We also assessed the cost of hypertension management from the health system perspective and the cost of accessing hypertension care from the patient perspective. A combination of the ingredients approach and step-down costing was used to cost hypertension care from a health system perspective while a questionnaire was administered to 250 patients to estimate patient costs. The primary outcomes were the average cost of hypertension care and the incremental cost of the text message-based adherence intervention (StAR* intervention), compared to usual care, per millimetre of mercury (mmHg) reduction in systolic blood pressure. Results of the study show that the average health system cost for hypertension management is R262 per visit and the patient cost of accessing hypertension care is R172 per visit. The text messaging based intervention was found to have low implementation costs in this pilot phase. The monthly incremental cost of the text messaging based intervention cost was R4 per person. The incremental cost-effectiveness ratio of the intervention was R22 per mm Hg reduction. This study provides the first contemporary assessment of hypertension management costs and the cost-effectiveness of mobile-based hypertension adherence support in South Africa. Future work will seek to estimate the long-term cost-effectiveness of this intervention and the cost of scaling it to the provincial and national levels

Youth and Digital Media: From Credibility to Information Quality

Building upon a process-and context-oriented information quality framework, this paper seeks to map and explore what we know about the ways in which young users of age 18 and under search for information online, how they evaluate information, and how their related practices of content creation, levels of new literacies, general digital media usage, and social patterns affect these activities. A review of selected literature at the intersection of digital media, youth, and information quality -- primarily works from library and information science, sociology, education, and selected ethnographic studies -- reveals patterns in youth's information-seeking behavior, but also highlights the importance of contextual and demographic factors both for search and evaluation. Looking at the phenomenon from an information-learning and educational perspective, the literature shows that youth develop competencies for personal goals that sometimes do not transfer to school, and are sometimes not appropriate for school. Thus far, educational initiatives to educate youth about search, evaluation, or creation have depended greatly on the local circumstances for their success or failure

The cost of providing consultative palliative care services in a tertiary hospital setting

Background The Sub-Saharan African region has sparse palliative care established to cater for patients facing life limiting conditions. In South Africa, costing frameworks for palliative care interventions for the public sector do not exist and the cost of running a comprehensive palliative care programme remains unknown. There are few costing studies to inform costs of palliative care models which are necessary for decision makers to base their decisions on. The aim of this study was to determine the costs and cost drivers for hospital based consultative palliative care service (HBPCS) in South Africa adopting a providers' perspective. Methods In this empirical costing study, we developed and utilised a costing tool that employed a mixed bottom-up and top-down costing method to estimate the incremental cost of an existing hospital based consultative palliative care services (HBCPCS) in a tertiary hospital in Cape Town, South Africa, called Groote Schuur Hospital (GSH) adopting a public provider perspective. All inputs where valued using bottom-up, ingredients-based methods, except for direct staff where a top-down approach was utilised to allocate the staff's full salary to palliative care services. We collected costing data by conducting inventory audits, key informant interviews and observations. All inputs required in the production of the HBCPCS were checked against a costing framework for economic evaluations of palliative care interventions to ensure that the cost estimates were as inclusive as possible. All inputs with a lifespan of more than one year were annuitized using a 3% rate. Results The total annual cost for running the HBCPCS was R2 494 419 including both recurrent and capital costs. Recurrent items alone accounted for 96% (R2 392 407). While capital items accounted for 4% (R102 013) during the study period. The total cost per visit was R642 including the standard drug treatment package (R16). The major cost driver in the service was personnel accounting or 91% of the total annual cost. While a scenario analysis shows that when the size of the team size is doubled then the cost of direct personnel would increase to R4.4 million. Conclusion We have estimated the incremental unit cost of HBCPCS to be R642 per visit, the major cost driver being personnel. If funding allows, with an annual cost of R2.4 million these services can be provided in a public tertiary hospital as an adjunct to inpatient care for patients as a strategy for integrating palliative care to general health care services, as has been done at GSH. The HBCPCS was less costly when compared to hospital-based outreach palliative care programmes