A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

A scoping review of practice recommendations for clinicians’ communication of uncertainty

Background Health-care providers increasingly have to discuss uncertainty with patients. Awareness of uncertainty can affect patients variably, depending on how it is communicated. To date, no overview existed for health-care professionals on how to discuss uncertainty.Objective To generate an overview of available recommendations on how to communicate uncertainty with patients during clinical encounters.Search strategy A scoping review was conducted. Four databases were searched following the PRISMA-ScR statement. Independent screening by two researchers was performed of titles and abstracts, and subsequently full texts.Inclusion criteria Any (non-)empirical papers were included describing recommendations for any health-care provider on how to orally communicate uncertainty to patients.Data extraction Data on provided recommendations and their characteristics (eg, target group and strength of evidence base) were extracted. Recommendations were narratively synthesized into a comprehensible overview for clinical practice.Results Forty-seven publications were included. Recommendations were based on empirical findings in 23 publications. After narrative synthesis, 13 recommendations emerged pertaining to three overarching goals: (a) preparing for the discussion of uncertainty, (b) informing patients about uncertainty and (c) helping patients deal with uncertainty.Discussion and conclusions A variety of recommendations on how to orally communicate uncertainty are available, but most lack an evidence base. More substantial research is needed to assess the effects of the suggested communicative approaches. Until then, health-care providers may use our overview of communication strategies as a toolbox to optimize communication about uncertainty with patients.Patient or public contribution Results were presented to stakeholders (physicians) to check and improve their practical applicability.Analysis and support of clinical decision makin

Perception of evidence-based practice and the professional environment of Primary Health Care nurses in the Spanish context: a cross-sectional study

<p>Abstract</p> <p>Background</p> <p>The study of the factors that encourage evidence-based clinical practice, such as structure, environment and professional skills, has contributed to an improvement in quality of care. Nevertheless, most of this research has been carried out in a hospital context, neglecting the area of primary health care. The main aim of this work was to assess the factors that influence an evidence-based clinical practice among nursing professionals in Primary Health Care.</p> <p>Methods</p> <p>A multicentre cross-sectional study was designed, taking the 619 Primary Care staff nurses at the Balearic Islands’ Primary Health Care Service, as the study population. The methodology applied consisted on a self-administered survey using the instruments <it>Evidence-Based Practice Questionnaire (EBPQ)</it> and <it>Nursing Work Index (NWI)</it>.</p> <p>Results</p> <p>Three hundred and seventy seven surveys were received (60.9% response rate). Self-assessment of skills and knowledge, obtained 66.6% of the maximum score. The <it>Knowledge/Skills</it> factor obtained the best scores among the staff with shorter professional experience. There was a significant difference in the <it>Attitude</it> factor (p = 0.008) in favour of nurses with management functions, as opposed to clinical nurses.</p> <p>Multivariate analysis showed a significant positive relationship between NWI and level of evidence-based practice (p < 0,0001).</p> <p>Conclusions</p> <p>Institutions ought to undertake serious reflection on the lack of skills of senior nurses about Evidence-Based Clinical Practice, even when they have more professional experience. Leadership emerge as a key role in the transferral of knowledge into clinical practice.</p

Governing social practice: technology and institutional change

In this article, we extend the concept of technology beyond the conventional understanding of systems and artifacts as embodiments of particular functionalities that are variously enacted in local settings. Technological artifacts or systems epitomize operational couplings that extend beyond the human-technology interface. Such couplings entail multiple, unobtrusive, back-staged links that evade human interpretation yet are critically involved in the reproduction and control of social relations. Cast in this light, technologies emerge as complex rationalized embodiments for structuring social relationships and, in this quality, complement and occasionally compete with institutional modes of governance. We explore these ideas in the empirical context of cultural memory organizations (e. g., libraries, archives, museums). As the outcome of the technological developments that have marked the field over the last two decades, the operations of memory institutions increasingly mingle with those of information aggregators and search engines. These developments reframe longstanding professional practices of memory organizations and, in this process, challenge their institutional mandate