624 research outputs found
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations
We have implemented the sweep algorithm for the variational optimization of
SU(2) x U(1) (spin and particle number) invariant matrix product states (MPS)
for general spin and particle number invariant fermionic Hamiltonians. This
class includes non-relativistic quantum chemical systems within the
Born-Oppenheimer approximation. High-accuracy ab-initio finite field results of
the longitudinal static polarizabilities and second hyperpolarizabilities of
one-dimensional hydrogen chains are presented. This allows to assess the
performance of other quantum chemical methods. For small basis sets, MPS
calculations in the saturation regime of the optical response properties can be
performed. These results are extrapolated to the thermodynamic limit.Comment: Submitted to J. Chem. Phy
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon and silicon
The isoelectronic series of Be, Ne and Si are investigated using a
variational determination of the second-order density matrix. A semidefinite
program was developed that exploits all rotational and spin symmetries in the
atomic system. We find that the method is capable of describing the strong
static electron correlations due to the incipient degeneracy in the hydrogenic
spectrum for increasing central charge. Apart from the ground-state energy
various other properties are extracted from the variationally determined
second-order density matrix. The ionization energy is constructed using the
extended Koopmans' theorem. The natural occupations are also studied, as well
as the correlated Hartree-Fock-like single particle energies. The exploitation
of symmetry allows to study the basis set dependence and results are presented
for correlation-consistent polarized valence double, triple and quadruple zeta
basis sets.Comment: 19 pages, 7 figures, 3 tables v2: corrected typo in Eq. (52
CONSUMER TESTING OF COMMERCIAL MEDIUM GRAIN RICE VARIETIES
CONSUMER TESTING OF COMMERCIAL MEDIUM GRAIN RICE VARIETIE
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Postnatal mental health and mothers' processing of infant emotion: an eye-tracking study
BACKGROUND: Postnatal mental illnesses are associated with less maternal sensitivity. Differences in how mothers with and without mental illness process infant emotions could explain this. People with mental illness in non-perinatal populations show certain processing patterns when viewing emotional faces, but it is not clear whether these patterns are present in mothers.
OBJECTIVE: Compared to mothers without affective symptoms (anxiety, depression and post-traumatic stress). Task 1 aimed to identify whether mothers with affective symptoms show an attentional bias towards negative infant faces; and Task 2 aimed to identify whether mothers with affective symptoms look less at infants' eyes compared to eyes and mouth. DESIGN: An experimental design was used in two tasks to answer the research objective.
METHODS: Mothers with affective symptoms (n = 23) and without affective symptoms (n = 47) had their eye movements tracked whilst: Task 1, viewing pairs of infant faces; and Task 2, viewing morphed infant faces.
RESULTS: In Task 1 mothers with affective symptoms were more likely to fixate first on neutral faces when the choice was between negative and neutral. In Task 2, no differences were found between groups.
CONCLUSIONS: The findings from Task 1 are unexpected given previous research. More research is needed to identify potential explanations for this
Quasiparticle properties in a density functional framework
We propose a framework to construct the ground-state energy and density
matrix of an N-electron system by solving selfconsistently a set of
single-particle equations. The method can be viewed as a non-trivial extension
of the Kohn-Sham scheme (which is embedded as a special case). It is based on
separating the Green's function into a quasi-particle part and a background
part, and expressing only the background part as a functional of the density
matrix. The calculated single-particle energies and wave functions have a clear
physical interpretation as quasiparticle energies and orbitals.Comment: 12 pages, 1 figure, to be published in Phys. Rev.
Effects of CO2 on H2O band profiles and band strengths in mixed H2O:CO2 ices
H2O is the most abundant component of astrophysical ices. In most lines of
sight it is not possible to fit both the H2O 3 um stretching, the 6 um bending
and the 13 um libration band intensities with a single pure H2O spectrum.
Recent Spitzer observations have revealed CO2 ice in high abundances and it has
been suggested that CO2 mixed into H2O ice can affect relative strengths of the
3 um and 6 um bands. We used laboratory infrared transmission spectroscopy of
H2O:CO2 ice mixtures to investigate the effects of CO2 on H2O ice spectral
features at 15-135 K. We find that the H2O peak profiles and band strengths are
significantly different in H2O:CO2 ice mixtures compared to pure H2O ice. In
all H2O:CO2 mixtures, a strong free-OH stretching band appears around 2.73 um,
which can be used to put an upper limit on the CO2 concentration in the H2O
ice. The H2O bending mode profile also changes drastically with CO2
concentration; the broad pure H2O band gives way to two narrow bands as the CO2
concentration is increased. This makes it crucial to constrain the environment
of H2O ice to enable correct assignments of other species contributing to the
interstellar 6 um absorption band. The amount of CO2 present in the H2O ice of
B5:IRS1 is estimated by simultaneously comparing the H2O stretching and bending
regions and the CO2 bending mode to laboratory spectra of H2O, CO2, H2O:CO2 and
HCOOH.Comment: 12 pages, 11 figures, accepted by A&
Gendered endings: Narratives of male and female suicides in the South African Lowveld
This is the author's accepted manuscript. The final publication is available at Springer via http://dx.doi.org/10.1007/s11013-012-9258-y. Copyright @ Springer Science+Business Media, LLC 2012.Durkheim’s classical theory of suicide rates being a negative index of social solidarity downplays the salience of gendered concerns in suicide. But gendered inequalities have had a negative impact: worldwide significantly more men than women perpetrate fatal suicides. Drawing on narratives of 52 fatal suicides in Bushbuckridge, South Africa, this article suggests that Bourdieu’s concepts of ‘symbolic violence’ and ‘masculine domination’ provide a more appropriate framework for understanding this paradox. I show that the thwarting of investments in dominant masculine positions have been the major precursor to suicides by men. Men tended to take their own lives as a means of escape. By contrast, women perpetrated suicide to protest against the miserable consequences of being dominated by men. However, contra the assumption of Bourdieu’s concept of ‘habitus’, the narrators of suicide stories did reflect critically upon gender constructs
Haplotype Estimation from Fuzzy Genotypes Using Penalized Likelihood
The Composite Link Model is a generalization of the generalized linear model in which expected values of observed counts are constructed as a sum of generalized linear components. When combined with penalized likelihood, it provides a powerful and elegant way to estimate haplotype probabilities from observed genotypes. Uncertain (“fuzzy”) genotypes, like those resulting from AFLP scores, can be handled by adding an extra layer to the model. We describe the model and the estimation algorithm. We apply it to a data set of accurate human single nucleotide polymorphism (SNP) and to a data set of fuzzy tomato AFLP scores
Natural history of Arabidopsis thaliana and oomycete symbioses
Molecular ecology of plant–microbe interactions has immediate significance for filling a gap in knowledge between the laboratory discipline of molecular biology and the largely theoretical discipline of evolutionary ecology. Somewhere in between lies conservation biology, aimed at protection of habitats and the diversity of species housed within them. A seemingly insignificant wildflower called Arabidopsis thaliana has an important contribution to make in this endeavour. It has already transformed botanical research with deepening understanding of molecular processes within the species and across the Plant Kingdom; and has begun to revolutionize plant breeding by providing an invaluable catalogue of gene sequences that can be used to design the most precise molecular markers attainable for marker-assisted selection of valued traits. This review describes how A. thaliana and two of its natural biotrophic parasites could be seminal as a model for exploring the biogeography and molecular ecology of plant–microbe interactions, and specifically, for testing hypotheses proposed from the geographic mosaic theory of co-evolution
Defining an International Standard Set of Outcome Measures for Patients With Hip or Knee Osteoarthritis: Consensus of the International Consortium for Health Outcomes Measurement Hip and Knee Osteoarthritis Working Group
Objective: To define a minimum Standard Set of outcome measures and case-mix factors for monitoring, comparing, and improving health care for patients with clinically diagnosed hip or knee osteoarthritis (OA), with a focus on defining the outcomes that matter most to patients. Methods: An international working group of patients, arthroplasty register experts, orthopedic surgeons, primary care physicians, rheumatologists, and physiotherapists representing 10 countries was assembled to review existing literature and practices for assessing outcomes of pharmacologic and nonpharmacologic OA therapies, including surgery. A series of 8 teleconferences, incorporating a modified Delphi process, were held to reach consensus. Results: The working group reached consensus on a concise set of outcome measures to evaluate patients’ joint pain, physical functioning, health-related quality of life, work status, mortality, reoperations, readmissions, and overall satisfaction with treatment result. To support analysis of these outcome measures, pertinent baseline characteristics and risk factor metrics were defined. Annual outcome measurement is recommended for all patients. Conclusion: We have defined a Standard Set of outcome measures for monitoring the care of people with clinically diagnosed hip or knee OA that is appropriate for use across all treatment and care settings. We believe this Standard Set provides meaningful, comparable, and easy to interpret measures ready to implement in clinics and/or registries globally. We view this set as an initial step that, when combined with cost data, will facilitate value-based health care improvements in the treatment of hip and knee OA
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