166 research outputs found
Systematic reduction of sign errors in many-body calculations of atoms and molecules
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf
79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an
accurate and robust method for calculating the ground state of atoms and
molecules. By direct comparison with accurate configuration interaction results
for the oxygen atom we show that SHDMC converges systematically towards the
ground-state wave function. We present results for the challenging N
molecule, where the binding energies obtained via both energy minimization and
SHDMC are near chemical accuracy (1 kcal/mol). Moreover, we demonstrate that
SHDMC is robust enough to find the nodal surface for systems at least as large
as C starting from random coefficients. SHDMC is a linear-scaling
method, in the degrees of freedom of the nodes, that systematically reduces the
fermion sign problem.Comment: Final version accepted in Physical Review Letters. The review history
(referees' comments and our replies) is included in the source
Digital volunteer networks and humanitarian crisis reporting
Digital technologies and big data are rapidly transforming humanitarian crisis response and changing the traditional roles and powers of its actors. This article looks at a particular aspect of this transformation – the appearance of digital volunteer networks – and explores their potential to act as a new source for media coverage, in addition to their already established role as emergency response supporters. I argue that digital humanitarians can offer a unique combination of speed and safe access, while escaping some of the traditional constraints of the aid-media relationship and exceeding the conventional conceptualizations of citizen journalism. Journalists can find both challenges and opportunities in the environment where multiple crisis actors are assuming some of the media roles. The article draws on interviews with humanitarian organizations, journalists, and digital volunteer networks about their understanding of digital humanitarian communication and its significance for media coverage of crises
Cardiopoietic programming of embryonic stem cells for tumor-free heart repair
Embryonic stem cells have the distinct potential for tissue regeneration, including cardiac repair. Their propensity for multilineage differentiation carries, however, the liability of neoplastic growth, impeding therapeutic application. Here, the tumorigenic threat associated with embryonic stem cell transplantation was suppressed by cardiac-restricted transgenic expression of the reprogramming cytokine TNF-α, enhancing the cardiogenic competence of recipient heart. The in vivo aptitude of TNF-α to promote cardiac differentiation was recapitulated in embryoid bodies in vitro. The procardiogenic action required an intact endoderm and was mediated by secreted cardio-inductive signals. Resolved TNF-α–induced endoderm-derived factors, combined in a cocktail, secured guided differentiation of embryonic stem cells in monolayers produce cardiac progenitors termed cardiopoietic cells. Characterized by a down-regulation of oncogenic markers, up-regulation, and nuclear translocation of cardiac transcription factors, this predetermined population yielded functional cardiomyocyte progeny. Recruited cardiopoietic cells delivered in infarcted hearts generated cardiomyocytes that proliferated into scar tissue, integrating with host myocardium for tumor-free repair. Thus, cardiopoietic programming establishes a strategy to hone stem cell pluripotency, offering a tumor-resistant approach for regeneration
Finite size errors in quantum many-body simulations of extended systems
Further developments are introduced in the theory of finite size errors in
quantum many-body simulations of extended systems using periodic boundary
conditions. We show that our recently introduced Model Periodic Coulomb
interaction [A. J. Williamson et al., Phys. Rev. B 55, R4851 (1997)] can be
applied consistently to all Coulomb interactions in the system. The Model
Periodic Coulomb interaction greatly reduces the finite size errors in quantum
many-body simulations. We illustrate the practical application of our
techniques with Hartree-Fock and variational and diffusion quantum Monte Carlo
calculations for ground and excited state calculations. We demonstrate that the
finite size effects in electron promotion and electron addition/subtraction
excitation energy calculations are very similar.Comment: 15 pages, 6 figures. To appear in Phys. Rev.
Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body
density matrix and excitation energies for the valence electrons of bulk
silicon. The one-body density matrix and energies are obtained from a
Slater-Jastrow wave function with a determinant of local density approximation
(LDA) orbitals. The QMC density matrix evaluated in a basis of LDA orbitals is
strongly diagonally dominant. The natural orbitals obtained by diagonalizing
the QMC density matrix resemble the LDA orbitals very closely. Replacing the
determinant of LDA orbitals in the wave function by a determinant of natural
orbitals makes no significant difference to the quality of the wave function's
nodal surface, leaving the diffusion Monte Carlo energy unchanged. The Extended
Koopmans' Theorem for correlated wave functions is used to calculate excitation
energies for silicon, which are in reasonable agreement with the available
experimental data. A diagonal approximation to the theorem, evaluated in the
basis of LDA orbitals, works quite well for both the quasihole and
quasielectron states. We have found that this approximation has an advantageous
scaling with system size, allowing more efficient studies of larger systems.Comment: 13 pages, 4 figures. To appear in Phys. Rev.
Neuropsychiatric Symptoms in Patients with Aortic Aneurysms
BACKGROUND: Emerging evidence suggests that vascular disease confers vulnerability to a late-onset of depressive illness and the impairment of specific cognitive functions, most notably in the domains of memory storage and retrieval. Lower limb athero-thrombosis and abdominal aortic aneurysm (AAA) have both been previously associated with neuropsychiatric symptoms possibly due to associated intracerebral vascular disease or systemic inflammation, hence suggesting that these illnesses may be regarded as models to investigate the vascular genesis of neuropsychiatric symptoms. The aim of this study was to compare neuropsychiatric symptoms such as depression, anxiety and a variety of cognitive domains in patients who had symptoms of peripheral athero-thrombosis (intermittent claudication) and those who had an asymptomatic abdominal aortic aneurysm AAA. METHODOLOGY/PRINCIPAL FINDINGS: In a cross-sectional study, 26 participants with either intermittent claudication or AAA were assessed using a detailed neuropsychiatric assessment battery for various cognitive domains and depression and anxiety symptoms (Hamilton Depression and Anxiety Scales). Student t test and linear regression analyses were applied to compare neuropsychiatric symptoms between patient groups. AAA participants showed greater levels of cognitive impairment in the domains of immediate and delayed memory as compared to patients who had intermittent claudication. Cognitive dysfunction was best predicted by increasing aortic diameter. CRP was positively related to AAA diameter, but not to cognitive function. AAA and aortic diameter in particular were associated with cognitive dysfunction in this study. CONCLUSIONS/SIGNIFICANCE: AAA patients are at a higher risk for cognitive impairment than intermittent claudication patients. Validation of this finding is required in a larger study, but if confirmed could suggest that systemic factors peculiar to AAA may impact on cognitive function.Bernhard T. Baune, Steven J. Unwin, Frances Quirk and Jonathan Golledg
Would contact with extraterrestrials benefit or harm humanity? A scenario analysis
While humanity has not yet observed any extraterrestrial intelligence (ETI),
contact with ETI remains possible. Contact could occur through a broad range of
scenarios that have varying consequences for humanity. However, many
discussions of this question assume that contact will follow a particular
scenario that derives from the hopes and fears of the author. In this paper, we
analyze a broad range of contact scenarios in terms of whether contact with ETI
would benefit or harm humanity. This type of broad analysis can help us prepare
for actual contact with ETI even if the details of contact do not fully
resemble any specific scenario.Comment: 33 Pages, 1 Figure, PDF Fil
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