Analytical Hartree-Fock gradients for periodic systems

We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.Comment: accepted by International Journal of Quantum Chemistr

Co‐creating system‐wide improvement for people with traumatic brain injury across one integrated care system in the United Kingdom to initiate a transformation journey through co‐production

Background and Objective There is a need for better integration of services across communities and sectors for people living with traumatic brain injury (TBI) to meet their complex needs. Building on insights gained from earlier pilot work, here we report the outcomes of a participatory workshop that sought to better understand the challenges, barriers and opportunities that currently exist within the care pathway for survivors of TBI. Methods A diverse range of stakeholders from the acute and rehabilitation care pathway and the health and social care system were invited to participate in a 3-h workshop. The participants worked in four mixed subgroups using practice development methodology, which promotes person-centred, inclusive and participatory action. Results Thematic analysis identified shared purposes and values that were used to produce a detailed implementation and impact framework for application at both the level of the care interface and the overarching integrated care system. A variety of enablers were identified that related to collective values and behaviours, case management, team leadership and integrated team working, workforce capability, evidence-based practice and resourcing. The clinical, economic, cultural and social outcomes associated with these enablers were also identified, and included patient safety, independence and well-being, reduced waiting times, re-admission rates, staff retention and professional development. Conclusion The co-produced recommendations made within the implementation and impact framework described here provide a means by which the culture and delivery of health and social care services can be better tailored to meet the needs of people living with TBI. We believe that the recommendations will help shape the formation of new services as well as the development of existing ones. Patient or Public Contribution Patient and public involvement have been established over a 10-year history of relationship building through a joint forum and events involving three charities representing people with TBI, carers, family members, clinicians, service users, researchers and commissioners, culminating in a politically supported event that identified concerns about the needs of people following TBI. These relationships formed the foundation for the interactive workshop, the focus of this publication

Bayes-X: a Bayesian inference tool for the analysis of X-ray observations of galaxy clusters

We present the first public release of our Bayesian inference tool, Bayes-X, for the analysis of X-ray observations of galaxy clusters. We illustrate the use of Bayes-X by analysing a set of four simulated clusters at z=0.2-0.9 as they would be observed by a Chandra-like X-ray observatory. In both the simulations and the analysis pipeline we assume that the dark matter density follows a spherically-symmetric Navarro, Frenk and White (NFW) profile and that the gas pressure is described by a generalised NFW (GNFW) profile. We then perform four sets of analyses. By numerically exploring the joint probability distribution of the cluster parameters given simulated Chandra-like data, we show that the model and analysis technique can robustly return the simulated cluster input quantities, constrain the cluster physical parameters and reveal the degeneracies among the model parameters and cluster physical parameters. We then analyse Chandra data on the nearby cluster, A262, and derive the cluster physical profiles. To illustrate the performance of the Bayesian model selection, we also carried out analyses assuming an Einasto profile for the matter density and calculated the Bayes factor. The results of the model selection analyses for the simulated data favour the NFW model as expected. However, we find that the Einasto profile is preferred in the analysis of A262. The Bayes-X software, which is implemented in Fortran 90, is available at http://www.mrao.cam.ac.uk/facilities/software/bayesx/.Comment: 22 pages, 11 figure

The development of absorptive capacity-based innovation in a construction SME

Traditionally, construction has been a transaction-oriented industry. However, it is changing from the design-bid-build process into a business based on innovation capability and performance management, in which contracts are awarded on the basis of factors such as knowledge, intellectual capital and skills. This change presents a challenge to construction-sector SMEs with scarce resources, which must find ways to innovate based on those attributes to ensure their future competitiveness. This paper explores how dynamic capability, using an absorptive capacity framework in response to these challenges, has been developed in a construction-based SME. The paper also contributes to the literature on absorptive capacity and innovation by showing how the construct can be operationalized within an organization. The company studied formed a Knowledge Transfer Partnership using action research over a two-year period with a local university. The aim was to increase its absorptive capacity and hence its ability to meet the changing market challenges. The findings show that absorptive capacity can be operationalized into a change management approach for improving capability-based competitiveness. Moreover, it is important for absorptive capacity constructs and language to be contextualized within a given organizational setting (as in the case of the construction-based SME in the present study)

Post-Disaster Housing Reconstruction in Sri Lanka: What Methodology?

Research methodology is the procedural framework within which the research is conducted. This includes the overall approach to a problem that could be put into practice in a research process, from the theoretical underpinning to the collection and analysis of data. Choice of methodology depends on the primary drivers: topic to be researched and the specific research questions. Hence, methodological perspectives of managing stakeholder expectations of PDHR context are composed of research philosophies, research strategy, research design, and research techniques. This research belonged to social constructivism or interpretivism within a philosophical continuum. The nature of the study was more toward subjectivism where human behavior favored voluntary stance. Ontological, methodological, epistemological, and axiological positioning carried the characteristics of idealism, ideographic, anti-positivism, and value laden, respectively. Data collection comprises two phases, preliminary and secondary. Exploratory interviews with construction experts in the United Kingdom and Sri Lanka were carried out to refine the interview questions and identify the case studies. Case study interviews during the secondary phase took place in Sri Lanka. Data collected at the preliminary stage were used to assess the attributes of power, legitimacy/proximity, and urgency of stakeholders to the project using Stakeholder Circle™ software. Moreover, the data collected at secondary phase via case studies will be analyzed with NVivo 8. This article aims to discuss these methodological underpinnings in detail applied in a post-disaster housing reconstruction context in Sri Lanka

The Correlation Between Galaxy HI Linewidths and K' Luminosities

The relationship between galaxy luminosities and rotation rates is studied with total luminosities in the K' band. Extinction problems are essentially eliminated at this band centered at 2.1 micron. A template luminosity-linewidth relation is derived based on 65 galaxies drawn from two magnitude-limited cluster samples. The zero-point is determined using 4 galaxies with accurately known distances. The calibration is applied to give the distance to the Pisces Cluster (60 Mpc) at a redshift in the CMB frame of 4771 km/s. The resultant value of the Hubble Constant is 81 km/s/Mpc. The largest sources of uncertainty arises from the small number of zero-point calibrators at this time at K' and present application to only one cluster.Comment: 13 pages including 5 figures and 2 tables. Accepted for publication in Astrophysical Journa

A next-generation inverse-geometry spallation-driven ultracold neutron source

The physics model of a next-generation spallation-driven high-current ultracold neutron (UCN) source capable of delivering an extracted UCN rate of around an-order-of-magnitude higher than the strongest proposed sources, and around three-orders-of-magnitude higher than existing sources, is presented. This UCN-current-optimized source would dramatically improve cutting-edge UCN measurements that are currently statistically limited. A novel "Inverse Geometry" design is used with 40 L of superfluid $^4$He (He-II), which acts as a converter of cold neutrons (CNs) to UCNs, cooled with state-of-the-art sub-cooled cryogenic technology to $\sim$1.6 K. Our design is optimized for a 100 W maximum heat load constraint on the He-II and its vessel. In our geometry, the spallation target is wrapped symmetrically around the UCN converter to permit raster scanning the proton beam over a relatively large volume of tungsten spallation target to reduce the demand on the cooling requirements, which makes it reasonable to assume that water edge-cooling only is sufficient. Our design is refined in several steps to reach $P_{UCN}=2.1\times10^9\,/$s under our other restriction of 1 MW maximum available proton beam power. We then study effects of the He-II scattering kernel as well as reductions in $P_{UCN}$ due to pressurization to reach $P_{UCN}=1.8\times10^9\,/$s. Finally, we provide a design for the UCN extraction system that takes into account the required He-II heat transport properties and implementation of a He-II containment foil that allows UCN transmission. We estimate a total useful UCN current from our source of $R_{use}=5\times10^8\,/$s from a 18 cm diameter guide 5 m from the source. Under a conservative "no return" approximation, this rate can produce an extracted density of $>1\times10^4\,/$cm$^3$ in $<$1000~L external experimental volumes with a $^{58}$Ni (335 neV) cut-off potential.Comment: Submitted to Journal of Applied Physic

Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2

We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local density approximation and with the hybrid functional B3LYP. Spin density maps illustrate the exchange path via the pyrimidine molecule which mediates the magnetism in the one-dimensional chain. The computed exchange coupling is antiferromagnetic and in reasonable agreement with the experiment. It is suggested that the antiferromagnetic coupling is due to the possibility of stronger delocalization of the charges on the nitrogen atoms, compared to the ferromagnetic case. In addition, computed isotropic and anisotropic hyperfine interaction parameters are compared with recent NMR experiments