Economical quasi-Newton unitary optimization of electronic orbitals.

We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient evaluations and other computational steps of comparable cost. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned) limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm equipped with trust-region step restriction. The low-rank structure of the L-BFGS inverse Hessian is exploited when solving the trust-region problem. The efficiency of the proposed "Quasi-Newton Unitary Optimization with Trust-Region" (QUOTR) solver is compared to that of the standard Roothaan-Hall approach accelerated by the Direct Inversion of Iterative Subspace (DIIS), and other exact and approximate Newton solvers for mean-field (Hartree-Fock and Kohn-Sham) problems.

OrganiCam: a lightweight time-resolved laser-induced luminescence imager and Raman spectrometer for planetary organic material characterization.

OrganiCam is a laser-induced luminescence imager and spectrometer designed for standoff organic and biosignature detection on planetary bodies. OrganiCam uses a diffused laser beam (12° cone) to cover a large area at several meters distance and records luminescence on half of its intensified detector. The diffuser can be removed to record Raman and fluorescence spectra from a small spot from 2 m standoff distance. OrganiCam's small size and light weight makes it ideal for surveying organics on planetary surfaces. We have designed and built a brassboard version of the OrganiCam instrument and performed initial tests of the system.

Management of a Pediatric Type 3C Open Femoral Fracture Following a High-Velocity Gunshot Wound at an Adult Level II Trauma Center.

ABSTRACT: We present a case of a 10-year-old girl shot in the thigh by a stray bullet who had a favorable outcome when treated with a multidisciplinary approach at the nearest nonpediatric level II trauma center. Point-of-care thromboelastography facilitated effective resuscitation based on her coagulation profile, minimized blood product use, and allowed for damage-control surgery to stabilize and revascularize her complex femur fracture.

Modifiable life style factors and risk for incident endometriosis.

BACKGROUND: Caffeine, alcohol, smoking and physical activity are known to alter sex steroid synthesis, which may affect hormone-dependent gynaecologic disease risk, such as endometriosis; however, few studies have assessed life style factors prior to endometriosis diagnosis. METHODS: Four hundred and seventy three women, ages 18-44 years, underwent laparoscopy or laparotomy, regardless of clinical indication, at 14 clinic sites, 2007-2009. Women with prior surgically confirmed endometriosis were excluded. Life style factors were assessed prior to surgery. Adjusted risk ratios (RR) of endometriosis by caffeine, alcohol, smoking (serum cotinine), and physical activity were estimated, adjusting for age, marital status, education, race/ethnicity, age at menarche, gravidity, BMI, study site, and other life style factors. RESULTS: There were no associations between women with endometriosis and alcohol consumption (RR 0.9, 95% CI 0.7, 1.3), caffeine consumption (RR 1.1, 95% CI 0.8, 1.5), or smoking (serum cotinine <10 vs ≥10 ng/mL; RR 1.0, 95% CI 0.7, 1.6). Similar null findings were found between endometriosis and weekly occurrences of physical activity and total walking, moderate, and vigorous activity; a modest trend was found between total daily sitting time and increased endometriosis risk. CONCLUSIONS: This study, which is unique in its capture of life style exposures prior to incident endometriosis diagnosis, largely found no association between alcohol, caffeine, smoking, and physical activity and risk of endometriosis.

Living shorelines enhanced the resilience of saltmarshes to Hurricane Matthew (2016).

Nature-based solutions, such as living shorelines, have the potential to restore critical ecosystems, enhance coastal sustainability, and increase resilience to natural disasters; however, their efficacy during storm events compared to traditional hardened shorelines is largely untested. This is a major impediment to their implementation and promotion to policy-makers and homeowners. To address this knowledge gap, we evaluated rock sill living shorelines as compared to natural marshes and hardened shorelines (i.e., bulkheads) in North Carolina, USA for changes in surface elevation, Spartina alterniflora stem density, and structural damage from 2015 to 2017, including before and after Hurricane Matthew (2016). Our results show that living shorelines exhibited better resistance to landward erosion during Hurricane Matthew than bulkheads and natural marshes. Additionally, living shorelines were more resilient than hardened shorelines, as they maintained landward elevation over the two-year study period without requiring any repair. Finally, rock sill living shorelines were able to enhance S. alterniflora stem densities over time when compared to natural marshes. Our results suggest that living shorelines have the potential to improve coastal resilience while supporting important coastal ecosystems.

Functional plasticity in vertebrate scavenger assemblages in the presence of introduced competitors.

Introduced species may suppress or enhance ecological functions, or they may have neutral effects in ecosystems where they replace or complement native species. Few studies, however, have explicitly tested for these trajectories, and for the effect these might have for native species. In this study, we experimentally test the trajectory and scale of change in the function of 'carrion removal' at different carrion loads along ocean beaches in Eastern Australia that have different numbers of introduced red foxes (Vulpes vulpes) and several species of native raptors. We hypothesized that the 'positive' effect of foxes on carrion removal would be greatest at high carrion loads, because competition for resources between native and introduced species is lower. Scavenger abundance, fox occurrences, and carrion consumption by these species differed widely between locations and times. Despite distinct spatial differences in the structure of vertebrate scavenger assemblages, total carrion consumption was not significantly different between locations at any carrion load. This lack of variation in functional rates indicates potential functional plasticity in the scavenger assemblage and possible functional accommodation of red foxes. Neutral fox effects on ecological functions or the ecosystem more broadly are, however, very unlikely to extend beyond carrion consumption.

Oyster reefs as carbon sources and sinks.

Carbon burial is increasingly valued as a service provided by threatened vegetated coastal habitats. Similarly, shellfish reefs contain significant pools of carbon and are globally endangered, yet considerable uncertainty remains regarding shellfish reefs' role as sources (+) or sinks (-) of atmospheric CO2 While CO2 release is a by-product of carbonate shell production (then burial), shellfish also facilitate atmospheric-CO2 drawdown via filtration and rapid biodeposition of carbon-fixing primary producers. We provide a framework to account for the dual burial of inorganic and organic carbon, and demonstrate that decade-old experimental reefs on intertidal sandflats were net sources of CO2 (7.1 ± 1.2 MgC ha-1 yr-1 (µ ± s.e.)) resulting from predominantly carbonate deposition, whereas shallow subtidal reefs (-1.0 ± 0.4 MgC ha-1 yr-1) and saltmarsh-fringing reefs (-1.3 ± 0.4 MgC ha-1 yr-1) were dominated by organic-carbon-rich sediments and functioned as net carbon sinks (on par with vegetated coastal habitats). These landscape-level differences reflect gradients in shellfish growth, survivorship and shell bioerosion. Notably, down-core carbon concentrations in 100- to 4000-year-old reefs mirrored experimental-reef data, suggesting our results are relevant over centennial to millennial scales, although we note that these natural reefs appeared to function as slight carbon sources (0.5 ± 0.3 MgC ha-1 yr-1). Globally, the historical mining of the top metre of shellfish reefs may have reintroduced more than 400 000 000 Mg of organic carbon into estuaries. Importantly, reef formation and destruction do not have reciprocal, counterbalancing impacts on atmospheric CO2 since excavated organic material may be remineralized while shell may experience continued preservation through reburial. Thus, protection of existing reefs could be considered as one component of climate mitigation programmes focused on the coastal zone.

Integrating the invisible fabric of nature into fisheries management.

Overfishing and environmental change have triggered many severe and unexpected consequences. As existing communities have collapsed, new ones have become established, fundamentally transforming ecosystems to those that are often less productive for fisheries, more prone to cycles of booms and busts, and thus less manageable. We contend that the failure of fisheries science and management to anticipate these transformations results from a lack of appreciation for the nature, strength, complexity, and outcome of species interactions. Ecologists have come to understand that networks of interacting species exhibit nonlinear dynamics and feedback loops that can produce sudden and unexpected shifts. We argue that fisheries science and management must follow this lead by developing a sharper focus on species interactions and how disrupting these interactions can push ecosystems in which fisheries are embedded past their tipping points.

Perceived sustainability of community telepharmacy in North Dakota.

OBJECTIVES: To assess the sustainability of the business model underlying the North Dakota Telepharmacy Project (NDTP). SETTING: Of the 38 community pharmacy organizations (14 central, 24 remote), 27 organizations (11 central and 16 remote sites) in North Dakota provided a useable set of responses (71.1% response rate). A twelfth organization (a community pharmacy) ceased operations over the study's time frame and was not included in the data analysis. PRACTICE DESCRIPTION: Emphasis is placed on NDTP community telepharmacies, because the community telepharmacy business model is more established than hospital telepharmacies. Yet little is known about the long-run financial viability of telepharmacies. PRACTICE INNOVATION: Originally funded by a series of federal grants, the goal of the NDTP was to create the infrastructure necessary to support the development of telepharmacy sites. A 48-item questionnaire assessed the self-reported operational, financial, and community impacts of a community telepharmacy. EVALUATION: The questionnaire was administered from December 2015 to February 2016 to all NDTP community telepharmacy owners-managers. Thus, 1 participant (owner-manager) addressed both central and remote-site locations served by a pharmacy. RESULTS: Most respondents reported that their telepharmacy sites (especially remote sites) generate small positive financial returns for the organization. Respondents also reported that the closure of their remote sites would significantly harm the communities they serve. CONCLUSION: NDTP aims of restoration and retention have been achieved via the investment and shared decision making with pharmacy owners in North Dakota. The telepharmacy model is sustainable, even if it does not generate significant economic profit.

Anomalously High Recruitment of the 2010 Gulf Menhaden (Brevoortia patronus) Year Class: Evidence of Indirect Effects from the Deepwater Horizon Blowout in the Gulf of Mexico.

Gulf menhaden (Brevoortia patronus) exhibited unprecedented juvenile recruitment in 2010 during the year of the Deepwater Horizon well blowout, exceeding the prior 39-year mean by more than four standard deviations near the Mississippi River. Abundance of that cohort remained exceptionally high for two subsequent years as recruits moved into older age classes. Such changes in this dominant forage fish population can be most parsimoniously explained as consequences of release from predation. Contact with crude oil induced high mortality of piscivorous seabirds, bottlenose dolphin (Tursiops truncatus), waders, and other fish-eating marsh birds, all of which are substantial consumers of Gulf menhaden. Diversions of fresh water from the Mississippi River to protect coastal marshes from oiling depressed salinities, impairing access to juvenile Gulf menhaden by aquatic predators that avoid low-salinity estuarine waters. These releases from predation led to an increase of Gulf menhaden biomass in 2011 to 2.4 million t, or more than twice the average biomass of 1.1 million t for the decade prior to 2010. Biomass increases of this magnitude in a major forage fish species suggest additional trophically linked effects at the population-, trophic-level and ecosystem scales, reflecting an heretofore little appreciated indirect effect that may be associated with major oil spills in highly productive marine waters.

SONGS IN THE COUNTERTRANSFERENCE OR "GILDING THE PHILOSOPHIC PILL".

Songs that interrupt the psychoanalytic psychotherapist's countertransference reverie are invariably relevant and potentially useful. Like any other countertransference "presence," songs accompanying the narrative may contribute to understanding both patient and analytic process. Taking their intrusive, fecund, pesky presence one step further, song lyrics may be used as metaphor-saturated interventions, helping reach the well-defended patient. Five brief vignettes illustrate the process. Because we must learn to tolerate ordinary unhappiness, Blues music, a carrier of preconscious mythic themes (love and work), may prove especially useful, helping the patient indirectly embrace everyday wisdom, endure hard times, universalize misery, and see ourselves in the roomy mirror of metaphor.

Living shorelines can enhance the nursery role of threatened estuarine habitats.

Coastal ecosystems provide numerous services, such as nutrient cycling, climate change amelioration, and habitat provision for commercially valuable organisms. Ecosystem functions and processes are modified by human activities locally and globally, with degradation of coastal ecosystems by development and climate change occurring at unprecedented rates. The demand for coastal defense strategies against storms and sea-level rise has increased with human population growth and development along coastlines world-wide, even while that population growth has reduced natural buffering of shorelines. Shoreline hardening, a common coastal defense strategy that includes the use of seawalls and bulkheads (vertical walls constructed of concrete, wood, vinyl, or steel), is resulting in a "coastal squeeze" on estuarine habitats. In contrast to hardening, living shorelines, which range from vegetation plantings to a combination of hard structures and plantings, can be deployed to restore or enhance multiple ecosystem services normally delivered by naturally vegetated shores. Although hundreds of living shoreline projects have been implemented in the United States alone, few studies have evaluated their effectiveness in sustaining or enhancing ecosystem services relative to naturally vegetated shorelines and hardened shorelines. We quantified the effectiveness of (1) sills with landward marsh (a type of living shoreline that combines marsh plantings with an offshore low-profile breakwater), (2) natural salt marsh shorelines (control marshes), and (3) unvegetated bulkheaded shores in providing habitat for fish and crustaceans (nekton). Sills supported higher abundances and species diversity of fishes than unvegetated habitat adjacent to bulkheads, and even control marshes. Sills also supported higher cover of filter-feeding bivalves (a food resource and refuge habitat for nekton) than bulkheads or control marshes. These ecosystem-service enhancements were detected on shores with sills three or more years after construction, but not before. Sills provide added structure and may provide better refuges from predation and greater opportunity to use available food resources for nekton than unvegetated bulkheaded shores or control marshes. Our study shows that unlike shoreline hardening, living shorelines can enhance some ecosystem services provided by marshes, such as provision of nursery habitat.

Heritability of fractional anisotropy in human white matter: a comparison of Human Connectome Project and ENIGMA-DTI data.

The degree to which genetic factors influence brain connectivity is beginning to be understood. Large-scale efforts are underway to map the profile of genetic effects in various brain regions. The NIH-funded Human Connectome Project (HCP) is providing data valuable for analyzing the degree of genetic influence underlying brain connectivity revealed by state-of-the-art neuroimaging methods. We calculated the heritability of the fractional anisotropy (FA) measure derived from diffusion tensor imaging (DTI) reconstruction in 481 HCP subjects (194/287 M/F) consisting of 57/60 pairs of mono- and dizygotic twins, and 246 siblings. FA measurements were derived using (Enhancing NeuroImaging Genetics through Meta-Analysis) ENIGMA DTI protocols and heritability estimates were calculated using the SOLAR-Eclipse imaging genetic analysis package. We compared heritability estimates derived from HCP data to those publicly available through the ENIGMA-DTI consortium, which were pooled together from five-family based studies across the US, Europe, and Australia. FA measurements from the HCP cohort for eleven major white matter tracts were highly heritable (h(2)=0.53-0.90, p<10(-5)), and were significantly correlated with the joint-analytical estimates from the ENIGMA cohort on the tract and voxel-wise levels. The similarity in regional heritability suggests that the additive genetic contribution to white matter microstructure is consistent across populations and imaging acquisition parameters. It also suggests that the overarching genetic influence provides an opportunity to define a common genetic search space for future gene-discovery studies. Uniquely, the measurements of additive genetic contribution performed in this study can be repeated using online genetic analysis tools provided by the HCP ConnectomeDB web application.

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu).

An effective approach for the determination of lanthanide energetics, as demonstrated by application to the third ionization energy (in the gas phase) for the first half of the lanthanide series, has been developed. This approach uses a combination of highly correlated and fully relativistic ab initio methods to accurately describe the electronic structure of heavy elements. Both scalar and fully relativistic methods are used to achieve an approach that is both computationally feasible and accurate. The impact of basis set choice and the number of electrons included in the correlation space has also been examined.

Preparticipation Evaluation for Climbing Sports.

Climbing is a popular wilderness sport among a wide variety of professional athletes and amateur enthusiasts, and many styles are performed across many environments. Potential risks confront climbers, including personal health or exacerbation of a chronic condition, in addition to climbing-specific risks or injuries. Although it is not common to perform a preparticipation evaluation (PPE) for climbing, a climber or a guide agency may request such an evaluation before participation. Formats from traditional sports PPEs can be drawn upon, but often do not directly apply. The purpose of this article was to incorporate findings from expert opinion from professional societies in wilderness medicine and in sports medicine, with findings from the literature of both climbing epidemiology and traditional sports PPEs, into a general PPE that would be sufficient for the broad sport of climbing. The emphasis is on low altitude climbing, and an overview of different climbing styles is included. Knowledge of climbing morbidity and mortality, and a standardized approach to the PPE that involves adequate history taking and counseling have the potential for achieving risk reduction and will facilitate further study on the evaluation of the efficacy of PPEs.

Preparticipation Evaluation for Climbing Sports.

Climbing is a popular wilderness sport among a wide variety of professional athletes and amateur enthusiasts, and many styles are performed across many environments. Potential risks confront climbers, including personal health or exacerbation of a chronic condition, in addition to climbing-specific risks or injuries. Although it is not common to perform a preparticipation evaluation (PPE) for climbing, a climber or a guide agency may request such an evaluation before participation. Formats from traditional sports PPEs can be drawn upon, but often do not directly apply. The purpose of this article was to incorporate findings from expert opinion from professional societies in wilderness medicine and in sports medicine, with findings from the literature of both climbing epidemiology and traditional sports PPEs, into a general PPE that would be sufficient for the broad sport of climbing. The emphasis is on low altitude climbing, and an overview of different climbing styles is included. Knowledge of climbing morbidity and mortality, and a standardized approach to the PPE that involves adequate history taking and counseling have the potential for achieving risk reduction and will facilitate further study on the evaluation of the efficacy of PPEs.

Caring for Climbers.

Caring for climbers can be a challenge and requires familiarity with the distinctive mechanisms of common climbing injuries. Injuries such as climber's finger, climber's elbow, extensor hood syndrome, lateral collateral ligamentous injuries from climbing overload, and posttraumatic osteochondritis dissecans, among others, cannot be diagnosed if the practitioner does not have a specialized knowledge of the sport and the mechanisms of trauma and overuse that can occur. Understanding these injuries will increase the provider's breadth of knowledge and will bridge trust with patients who climb.

Multi-site study of additive genetic effects on fractional anisotropy of cerebral white matter: Comparing meta and megaanalytical approaches for data pooling.

Combining datasets across independent studies can boost statistical power by increasing the numbers of observations and can achieve more accurate estimates of effect sizes. This is especially important for genetic studies where a large number of observations are required to obtain sufficient power to detect and replicate genetic effects. There is a need to develop and evaluate methods for joint-analytical analyses of rich datasets collected in imaging genetics studies. The ENIGMA-DTI consortium is developing and evaluating approaches for obtaining pooled estimates of heritability through meta-and mega-genetic analytical approaches, to estimate the general additive genetic contributions to the intersubject variance in fractional anisotropy (FA) measured from diffusion tensor imaging (DTI). We used the ENIGMA-DTI data harmonization protocol for uniform processing of DTI data from multiple sites. We evaluated this protocol in five family-based cohorts providing data from a total of 2248 children and adults (ages: 9-85) collected with various imaging protocols. We used the imaging genetics analysis tool, SOLAR-Eclipse, to combine twin and family data from Dutch, Australian and Mexican-American cohorts into one large "mega-family". We showed that heritability estimates may vary from one cohort to another. We used two meta-analytical (the sample-size and standard-error weighted) approaches and a mega-genetic analysis to calculate heritability estimates across-population. We performed leave-one-out analysis of the joint estimates of heritability, removing a different cohort each time to understand the estimate variability. Overall, meta- and mega-genetic analyses of heritability produced robust estimates of heritability.

Metrics to assess ecological condition, change, and impacts in sandy beach ecosystems.

Complexity is increasingly the hallmark in environmental management practices of sandy shorelines. This arises primarily from meeting growing public demands (e.g., real estate, recreation) whilst reconciling economic demands with expectations of coastal users who have modern conservation ethics. Ideally, shoreline management is underpinned by empirical data, but selecting ecologically-meaningful metrics to accurately measure the condition of systems, and the ecological effects of human activities, is a complex task. Here we construct a framework for metric selection, considering six categories of issues that authorities commonly address: erosion; habitat loss; recreation; fishing; pollution (litter and chemical contaminants); and wildlife conservation. Possible metrics were scored in terms of their ability to reflect environmental change, and against criteria that are widely used for judging the performance of ecological indicators (i.e., sensitivity, practicability, costs, and public appeal). From this analysis, four types of broadly applicable metrics that also performed very well against the indicator criteria emerged: 1.) traits of bird populations and assemblages (e.g., abundance, diversity, distributions, habitat use); 2.) breeding/reproductive performance sensu lato (especially relevant for birds and turtles nesting on beaches and in dunes, but equally applicable to invertebrates and plants); 3.) population parameters and distributions of vertebrates associated primarily with dunes and the supralittoral beach zone (traditionally focused on birds and turtles, but expandable to mammals); 4.) compound measurements of the abundance/cover/biomass of biota (plants, invertebrates, vertebrates) at both the population and assemblage level. Local constraints (i.e., the absence of birds in highly degraded urban settings or lack of dunes on bluff-backed beaches) and particular issues may require alternatives. Metrics - if selected and applied correctly - provide empirical evidence of environmental condition and change, but often do not reflect deeper environmental values per se. Yet, values remain poorly articulated for many beach systems; this calls for a comprehensive identification of environmental values and the development of targeted programs to conserve these values on sandy shorelines globally.

Multi-site genetic analysis of diffusion images and voxelwise heritability analysis: a pilot project of the ENIGMA-DTI working group.

The ENIGMA (Enhancing NeuroImaging Genetics through Meta-Analysis) Consortium was set up to analyze brain measures and genotypes from multiple sites across the world to improve the power to detect genetic variants that influence the brain. Diffusion tensor imaging (DTI) yields quantitative measures sensitive to brain development and degeneration, and some common genetic variants may be associated with white matter integrity or connectivity. DTI measures, such as the fractional anisotropy (FA) of water diffusion, may be useful for identifying genetic variants that influence brain microstructure. However, genome-wide association studies (GWAS) require large populations to obtain sufficient power to detect and replicate significant effects, motivating a multi-site consortium effort. As part of an ENIGMA-DTI working group, we analyzed high-resolution FA images from multiple imaging sites across North America, Australia, and Europe, to address the challenge of harmonizing imaging data collected at multiple sites. Four hundred images of healthy adults aged 18-85 from four sites were used to create a template and corresponding skeletonized FA image as a common reference space. Using twin and pedigree samples of different ethnicities, we used our common template to evaluate the heritability of tract-derived FA measures. We show that our template is reliable for integrating multiple datasets by combining results through meta-analysis and unifying the data through exploratory mega-analyses. Our results may help prioritize regions of the FA map that are consistently influenced by additive genetic factors for future genetic discovery studies. Protocols and templates are publicly available at (http://enigma.loni.ucla.edu/ongoing/dti-working-group/).