Warming Up Density Functional Theory

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing and validation. In the last decade, applications of DFT in a new area, warm dense matter, have exploded. DFT is revolutionizing simulations of warm dense matter including applications in controlled fusion, planetary interiors, and other areas of high energy density physics. Over the past decade or so, molecular dynamics calculations driven by modern density functional theory have played a crucial role in bringing chemical realism to these applications, often (but not always) with excellent agreement with experiment. This chapter summarizes recent work from our group on density functional theory at non-zero temperatures, which we call thermal DFT. We explain the relevance of this work in the context of warm dense matter, and the importance of quantum chemistry to this regime. We illustrate many basic concepts on a simple model system, the asymmetric Hubbard dimer

Dual Identities inside the Gluon and the Graviton Scattering Amplitudes

Recently, Bern, Carrasco and Johansson conjectured dual identities inside the gluon tree scattering amplitudes. In this paper, we use the properties of the heterotic string and open string tree scattering amplitudes to refine and derive these dual identities. These identities can be carried over to loop amplitudes using the unitarity method. Furthermore, given the $M$-gluon (as well as gluon-gluino) tree amplitudes, $M$-graviton (as well as graviton-gravitino) tree scattering amplitudes can be written down immediately, avoiding the derivation of Feynman rules and the evaluation of Feynman diagrams for graviton scattering amplitudes.Comment: 43 pages, 3 figures; typos corrected, a few points clarified

Gauge invariant perturbation theory and non-critical string models of Yang-Mills theories

We carry out a gauge invariant analysis of certain perturbations of $D-2$-branes solutions of low energy string theories. We get generically a system of second order coupled differential equations, and show that only in very particular cases it is possible to reduce it to just one differential equation. Later, we apply it to a multi-parameter, generically singular family of constant dilaton solutions of non-critical string theories in $D$ dimensions, a generalization of that recently found in arXiv:0709.0471[hep-th]. According to arguments coming from the holographic gauge theory-gravity correspondence, and at least in some region of the parameters space, we obtain glue-ball spectra of Yang-Mills theories in diverse dimensions, putting special emphasis in the scalar metric perturbations not considered previously in the literature in the non critical setup. We compare our numerical results to those studied previously and to lattice results, finding qualitative and in some cases, tuning properly the parameters, quantitative agreement. These results seem to show some kind of universality of the models, as well as an irrelevance of the singular character of the solutions. We also develop the analysis for the T-dual, non trivial dilaton family of solutions, showing perfect agreement between them.Comment: A new reference added

CHY representations for gauge theory and gravity amplitudes with up to three massive particles

We show that a wide class of tree-level scattering amplitudes involving scalars, gauge bosons, and gravitons, up to three of which may be massive, can be expressed in terms of a Cachazo-He-Yuan representation as a sum over solutions of the scattering equations. These amplitudes, when expressed in terms of the appropriate kinematic invariants, are independent of the masses and therefore identical to the corresponding massless amplitudes.Comment: 20 pages, 1 figure; v2: minor typos corrected, published versio

Differential Consumption of Four Aphid Species by Four Lady Beetle Species

The acceptability of four different aphid species Macrosiphum albifrons (Essig), Macrosiphum euphorbiae (Thomas), Macrosiphum pseudorosae Patch, and Myzus persicae (Sulzer) (Hemiptera: Aphididae), as prey for four lady beetle species, one native species Coccinella trifasciata L, and three non-native Coccinella septempunctata L, Harmonia axyridis Pallas, Propylea quatuordecimpunctata L (Coleoptera: Coccinellidae) were tested in the laboratory. The relative field abundance of adults of the same lady beetle species on host vegetation, Lupinus polyphyllus Lindley (Fabales: Fabaceae), Solanum tuberosum L (Solanales: Solanaceae), and Rosa multiflora Thunberg (Rosales: Rosaceae), both with and without aphids present was also observed. In the laboratory, H. axyridis generally consumed the most aphids, while P. quatuordecimpunctata consumed the fewest. The exception was P. quatuordecimpunctata, which consumed a greater number of M. albifrons nymphs, and C. trifasciata, which consumed a greater number of M. albifrons nymphs and adults, compared with the other two beetle species. Lady beetles consumed fewer M. albifrons compared with the other three aphid species, likely because of deterrent compounds sequestered by this species from its host plant. In the field, P. quatuordecimpunctata was the most abundant species found on L. polyphyllus and S. tuberosum

Level of daily physical activity in individuals with COPD compared with healthy controls

<p>Abstract</p> <p>Background</p> <p>Persons with Chronic Obstructive Pulmonary Disease (COPD), performing some level of regular physical activity, have a lower risk of both COPD-related hospital admissions and mortality. COPD patients of all stages seem to benefit from exercise training programs, thereby improving with respect to both exercise tolerance and symptoms of dyspnea and fatigue. Physical inactivity, which becomes more severe with increasing age, is a point of concern in healthy older adults. COPD might worsen this scenario, but it is unclear to what degree. This literature review aims to present the extent of the impact of COPD on objectively-measured daily physical activity (DPA). The focus is on the extent of the impact that COPD has on duration, intensity, and counts of DPA, as well as whether the severity of the disease has an additional influence on DPA.</p> <p>Results</p> <p>A literature review was performed in the databases PubMed [MEDLINE], Picarta, PEDRO, ISI Web of Knowledge and Google scholar. After screening, 11 studies were identified as being relevant for comparison between COPD patients and healthy controls with respect to duration, intensity, and counts of DPA. Four more studies were found to be relevant to address the subject of the influence the severity of the disease may have on DPA. The average percentage of DPA of COPD patients vs. healthy control subjects for duration was 57%, for intensity 75%, and for activity counts 56%. Correlations of DPA and severity of the disease were low and/or not significant.</p> <p>Conclusions</p> <p>From the results of this review, it appears that patients with COPD have a significantly reduced duration, intensity, and counts of DPA when compared to healthy control subjects. The intensity of DPA seems to be less affected by COPD than duration and counts. Judging from the results, it seems that severity of COPD is not strongly correlated with level of DPA. Future research should focus in more detail on the relation between COPD and duration, intensity, and counts of DPA, as well as the effect of disease severity on DPA, so that these relations become more understandable.</p

MEG resting state functional connectivity in Parkinson's disease related dementia

Parkinson's disease (PD) related dementia (PDD) develops in up to 60% of patients, but the pathophysiology is far from being elucidated. Abnormalities of resting state functional connectivity have been reported in Alzheimer's disease (AD). The present study was performed to determine whether PDD is likewise characterized by changes in resting state functional connectivity. MEG recordings were obtained in 13 demented and 13 non-demented PD patients. The synchronization likelihood (SL) was calculated within and between cortical areas in six frequency bands. Compared to non-demented PD, PDD was characterized by lower fronto-temporal SL in the alpha range, lower intertemporal SL in delta, theta and alpha1 bands as well as decreased centro-parietal gamma band synchronization. In addition, higher parieto-occipital synchronization in the alpha2 and beta bands was found in PDD. The observed changes in functional connectivity are reminiscent of changes in AD, and may reflect reduced cholinergic activity and/or loss of cortico-cortical anatomical connections in PDD. © 2008 The Author(s)

National profile of foot orthotic provision in the United Kingdom, part 1 : practitioners and scope of practice.

Foot orthoses have been advocated in the management of a wide range of clinical foot and lower limb problems and are within the scope of podiatry, orthotic and physiotherapy practice. Previous reports into the provision of orthoses have consistently identified significant issues with services and devices, but data were never specific to foot orthoses. The aim of this first of a series of papers was to report the first ever national multi professional profile of foot orthosis provision in the United Kingdom. Quantitative and qualitative data were collected from podiatrists, orthotists and physiotherapists via an online questionnaire. The topics, questions and answers were developed through a series of pilot phases. The professions were targeted through electronic and printed materials. Data were captured over a 10 month period in 2016. A total of 499 responses were included in analysis, including 357 podiatrists, 93 orthotists and 49 physiotherapists. The results reveal wide ranging practices across podiatrists, orthotists and physiotherapists, provision of orthoses through different health care departments (uni and multidisciplinary), for different health conditions (acute and chronic), and involving different types of orthoses (prefabricated and customised). Foot orthoses in the United Kingdom are provided in areas of well recognised health and rehabilitation priorities. A wide range of orthotic devices and practices are employed and different professions provide foot orthoses in different ways

Can sacrificial feeding areas protect aquatic plants from herbivore grazing? Using behavioural ecology to inform wildlife management

Effective wildlife management is needed for conservation, economic and human well-being objectives. However, traditional population control methods are frequently ineffective, unpopular with stakeholders, may affect non-target species, and can be both expensive and impractical to implement. New methods which address these issues and offer effective wildlife management are required. We used an individual-based model to predict the efficacy of a sacrificial feeding area in preventing grazing damage by mute swans (Cygnus olor) to adjacent river vegetation of high conservation and economic value. The accuracy of model predictions was assessed by a comparison with observed field data, whilst prediction robustness was evaluated using a sensitivity analysis. We used repeated simulations to evaluate how the efficacy of the sacrificial feeding area was regulated by (i) food quantity, (ii) food quality, and (iii) the functional response of the forager. Our model gave accurate predictions of aquatic plant biomass, carrying capacity, swan mortality, swan foraging effort, and river use. Our model predicted that increased sacrificial feeding area food quantity and quality would prevent the depletion of aquatic plant biomass by swans. When the functional response for vegetation in the sacrificial feeding area was increased, the food quantity and quality in the sacrificial feeding area required to protect adjacent aquatic plants were reduced. Our study demonstrates how the insights of behavioural ecology can be used to inform wildlife management. The principles that underpin our model predictions are likely to be valid across a range of different resource-consumer interactions, emphasising the generality of our approach to the evaluation of strategies for resolving wildlife management problems