Linear-scaling DFT+U with full local orbital optimization

We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model using nonorthogonal projector functions to define the localized subspaces, and apply it to a local-orbital DFT method including in situ orbital optimization. The resulting approach thus combines linear-scaling and systematic variational convergence. We demonstrate the scaling of the method by applying it to nickel oxide nano-clusters with sizes exceeding 7,000 atoms.Comment: 10 pages, 4 figures. This version (v3) matches that accepted for Physical Review B on 30th January 201

Meditation and the Martial Arts

Michael L. Raposa. Charlottesville, VA: University of Virginia Press, 2003. 192 páginas, 13,3x 20,3 cm. I.S.B.N.: 08-1392-238-0

Meditation and the Martial Arts

Michael L. Raposa. Charlottesville, VA: University of Virginia Press, 2003. 192 páginas, 13,3x 20,3 cm. I.S.B.N.: 08-1392-238-0

Meditation and the Martial Arts

[ES] La obra de Raposa Meditation and the Martial Arts [La Meditación y las Artes Marciales] es un libro de dimensiones físicas modestas, aunque es grande en ambición y de riqueza en los contenidos. Raposa declara que su interés esta en “las artes marciales concebidas como practicas meditativas y en la meditación concebida como una disciplina marcial” (p. 2), y apoya sus impresionantes credenciales académicas con la experiencia práctica en las artes marciales. En su prólogo, el autor reivindica que sus habilidades en las artes marciales son “rudimentarias”, pero confi esa su experiencia en una variedad de estilos, incluyendo el Aikido, Taijiquan, Iaido, y Tang Soo Do

Vanadium dioxide : A Peierls-Mott insulator stable against disorder

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.Comment: 5 pages, 4 figures. Supplementary material 8 pages, 4 figures. This version (v2) matches that accepted for Physical Review Letters on 16th May 201

Towards conceptualizing reverse service supply chains

Purpose – Recognizing the heterogeneity of services, this paper aims to clarify the characteristics of forward and the corresponding reverse supply chains of different services. Design/methodology/approach – The paper develops a two-dimensional typology matrix, representing four main clusters of services according to the degree of input standardization and the degree of output tangibility. Based on this matrix, this paper develops a typology and parsimonious conceptual models illustrating the characteristics of forward and the corresponding reverse supply chains of each cluster of services. Findings – The four main clusters of service supply chains have different characteristics. This provides the basis for the identification, presentation and explanation of the different characteristics of their corresponding reverse service supply chains. Research limitations/implications – The findings of this research can help future researchers to analyse, map and model forward and reverse service supply chains, and to identify potential research gaps in the area. Practical/implications – The findings of the research can help managers of service firms to gain better visibility of their forward and reverse supply chains, and refine their business models to help extend their reverse/closed-loop activities. Furthermore, the findings can help managers to better optimize their service operations to reduce service gaps and potentially secure new value-adding opportunities. Originality/value – This paper is the first, to the authors ' knowledge, to conceptualize the basic structure of the forward and reverse service supply chains while dealing with the high level of heterogeneity of services

Impairments in sensory-motor gating and information processing in a mouse model of Ehmt1 haploinsufficiency

Regulators of chromatin dynamics and transcription are increasingly implicated in the aetiology of neurodevelopmental disorders (NDDs). Haploinsufficiency of EHMT1, encoding a histone methyl-transferase, is associated with several NDDs, including Kleefstra syndrome, developmental delay and autism spectrum disorder. Using a mouse model of Ehmt1 haploinsufficiency (Ehmt1D6Cre/+), we examined a number of brain and behavioural endophenotypes of relevance to NDDs. Specifically, we show that Ehmt1D6Cre/+ mice have deficits in information processing, evidenced by abnormal sensory-motor gating, a complete absence of object recognition memory and a reduced magnitude of auditory evoked potentials in both paired-pulse inhibition and mismatch negativity (MMN). The electrophysiological experiments show that differences in magnitude response to auditory stimulus were associated with marked reductions in total and evoked beta- and gamma-band oscillatory activity, as well as significant reductions in phase synchronisation. The pattern of electrophysiological deficits in Ehmt1D6Cre/+ matches those seen in control mice following administration of the selective NMDA-R antagonist, ketamine. This, coupled with reduction of Grin1 mRNA expression in Ehmt1D6Cre/+ hippocampus, suggests that Ehmt1 haploinsufficiency may lead to disruption in NMDA-R. Taken together, these data indicate that reduced Ehmt1 dosage during forebrain development leads to abnormal circuitry formation, which in turn results in profound information processing deficits. Such information processing deficits are likely paramount to our understanding of the cognitive and neurological dysfunctions shared across the NDDs associated with EHMT1 haploinsufficiency

‘Remote’ behavioural ecology: do megaherbivores consume vegetation in proportion to its presence in the landscape?

Examination of the feeding habits of mammalian species such as the African elephant (Loxodonta africana) that range over large seasonally dynamic areas is exceptionally challenging using field-based methods alone. Although much is known of their feeding preferences from field studies, conclusions, especially in relation to differing habits in wet and dry seasons, are often contradictory. Here, two remote approaches, stable carbon isotope analysis and remote sensing, were combined to investigate dietary changes in relation to tree and grass abundances to better understand elephant dietary choice in the Kruger National Park, South Africa. A composited pair of Landsat Enhanced Thematic Mapper satellite images characterising flushed and senescent vegetation states, typical of wet and dry seasons respectively, were used to generate land-cover maps focusing on the forest to grassland gradient. Stable carbon isotope analysis of elephant faecal samples identified the proportion of C3 (typically browse)/C4 (typically grass) in elephant diets in the 1–2 days prior to faecal deposition. The proportion of surrounding C4 land-cover was extracted using concentric buffers centred on faecal sample locations, and related to the faecal %C4 content. Results indicate that elephants consume C4 vegetation in proportion to its availability in the surrounding area during the dry season, but during the rainy season there was less of a relationship between C4 intake and availability, as elephants targeted grasses in these periods. This study illustrates the utility of coupling isotope and cost-free remote sensing data to conduct complementary landscape analysis at highly-detailed, biologically meaningful resolutions, offering an improved ability to monitor animal behavioural patterns at broad geographical scales. This is increasingly important due to potential impacts of climate change and woody encroachment on broad-scale landscape habitat composition, allowing the tracking of shifts in species utilisation of these changing landscapes in a way impractical using field based methods alone

Reviewing Australian screen history

This special issue of Studies in Australasian Cinema features a selection of papers presented at the 17th Film and History Association of Australia and New Zealand (FHAANZ) conference, held at Queensland University of Technology between 1 and 3 July 2015. This was the first FHAANZ conference to be hosted in Queensland since 1998. Informed by historical and archival research, the articles examine overlooked or underdeveloped aspects of screen history, offer new historical perspectives, or consider key contemporary issues regarding the preservation of Australian screen history