1,738 research outputs found
Stochastic density functional theory
Linear-scaling implementations of density functional theory (DFT) reach their
intended efficiency regime only when applied to systems having a physical size
larger than the range of their Kohn-Sham density matrix (DM). This causes a
problem since many types of large systems of interest have a rather broad DM
range and are therefore not amenable to analysis using DFT methods. For this
reason, the recently proposed stochastic DFT (sDFT), avoiding exhaustive DM
evaluations, is emerging as an attractive alternative linear-scaling approach.
This review develops a general formulation of sDFT in terms of a
(non)orthogonal basis representation and offers an analysis of the statistical
errors (SEs) involved in the calculation. Using a new Gaussian-type basis-set
implementation of sDFT, applied to water clusters and silicon nanocrystals, it
demonstrates and explains how the standard deviation and the bias depend on the
sampling rate and the system size in various types of calculations. We also
develop basis-set embedded-fragments theory, demonstrating its utility for
reducing the SEs for energy, density of states and nuclear force calculations.
Finally, we discuss the algorithmic complexity of sDFT, showing it has CPU
wall-time linear-scaling. The method parallelizes well over distributed
processors with good scalability and therefore may find use in the upcoming
exascale computing architectures
Diabetes mellitus remission in three cats with hypersomatotropism after cabergoline treatment
Three diabetic cats presented with polyuria, polydipsia, polyphagia and poor glycemic control. Cat 1 displayed prognathia inferior and had a body condition score (BCS) of 4/5; cat 2 had a BCS of 5/5; and cat 3 had broad facial features. Serum insulin-like growth factor 1 concentrations were compatible with hypersomatotropism in cat 1 and cat 2 (>1500 ng/ml and 1200 ng/ml, respectively) and just below the cut-off of 1000 ng/ml (947 ng/ml) in cat 3; in this last cat diagnosis was further supported by the presence of pituitary enlargement on MRI. Oral cabergoline (10 μg/kg q48h) was initiated. Insulin requirements progressively reduced, as evidenced by daily blood glucose monitoring and weekly blood glucose curves. Diabetic remission occurred in all three cats between the second and third months of cabergoline treatment. At the time of writing, remission has persisted thus far (cat 1: 23 months; cat 2: 14 months; cat 3: 38 months). Relevance and novel information: To our knowledge, these are the first reported cases of diabetic remission in cats with hypersomatotropism after cabergoline treatment, despite previous reports of this being an ineffective treatment. Further work is indicated to determine why some cats do, and others do not, respond to this treatment.Fil: Miceli, Diego Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental. Fundación de Instituto de Biología y Medicina Experimental. Instituto de Biología y Medicina Experimental; Argentina. Universidad de Buenos Aires; ArgentinaFil: Vidal, Patricia Noemi. Universidad de Buenos Aires; ArgentinaFil: Pompili, Gustavo A. Universidad de Buenos Aires; ArgentinaFil: Castillo, Víctor A. Universidad de Buenos Aires; ArgentinaFil: Soler Arias, Elber A. Universidad de Buenos Aires; ArgentinaFil: Niessen, Stijn JM. Royal Veterinary College University ; Reino Unid
Could a Factor That Does Not Affect Egg Recognition Influence the Decision of Rejection?
Rejection of the parasitic egg is the most important defence of hosts against brood parasites. However, this response is variable among and within species, and egg discrimination is not always followed by egg rejection. Low risk of parasitism and high risk of rejection costs may lead to the acceptance of the parasitic egg even if it has been previously recognized. The main aim of this paper is to answer a relevant question: can a single egg trait provoke the acceptance of an experimental egg previously recognized as foreign? Increased egg mass should hamper the ejection of an egg that has been discriminated because ejection of a heavy egg may imply higher rejection costs for hosts. We have tested this prediction by experimentally parasitizing natural nests of Common Blackbirds (Turdus merula) with non-mimetic model eggs of different mass (heavy, normal-weight, and light) while controlling for potential confounding factors such as egg size and colour. Our results showed that blackbirds more frequently accepted heavy eggs, even when previously recognized. This differential acceptance may be related to insufficient motivation to assume the higher costs that the ejection of a heavy egg could impose.Financial support has been provided by the Consejería Economía, Innovación, Ciencia y Empleo, Junta de Andalucia (research project CVI-6653)
Transformation of spin information into large electrical signals via carbon nanotubes
Spin electronics (spintronics) exploits the magnetic nature of the electron,
and is commercially exploited in the spin valves of disc-drive read heads.
There is currently widespread interest in using industrially relevant
semiconductors in new types of spintronic devices based on the manipulation of
spins injected into a semiconducting channel between a spin-polarized source
and drain. However, the transformation of spin information into large
electrical signals is limited by spin relaxation such that the magnetoresistive
signals are below 1%. We overcome this long standing problem in spintronics by
demonstrating large magnetoresistance effects of 61% at 5 K in devices where
the non-magnetic channel is a multiwall carbon nanotube that spans a 1.5 micron
gap between epitaxial electrodes of the highly spin polarized manganite
La0.7Sr0.3MnO3. This improvement arises because the spin lifetime in nanotubes
is long due the small spin-orbit coupling of carbon, because the high nanotube
Fermi velocity permits the carrier dwell time to not significantly exceed this
spin lifetime, because the manganite remains highly spin polarized up to the
manganite-nanotube interface, and because the interfacial barrier is of an
appropriate height. We support these latter statements regarding the interface
using density functional theory calculations. The success of our experiments
with such chemically and geometrically different materials should inspire
adventure in materials selection for some future spintronicsComment: Content highly modified. New title, text, conclusions, figures and
references. New author include
An experimental test of host’s life history traits modulation in response to cuckoo parasitism risk
Hosts can counteract parasites through defences based on resistance and/or tolerance.
The mechanistic basis of tolerance, which involve defensive mechanisms minimizing parasite
damage after a successful parasitic attack, remains poorly explored in the study of
cuckoo-host interactions. Here, we experimentally explore the possibility that the risk of
great spotted cuckoo Clamator glandarius parasitism may induce tolerance defences in
magpie Pica pica hosts through plasticity in life-history traits. We predict that magpies
exposed to auditory cues indicating high parasitism risk will more likely exhibit resistance
and/or modify their life-history traits to minimize parasitism costs (i.e. tolerance) compared
to magpies under low parasitism risk. We found that manipulating the perceived parasitism
risk did not affect host resistance (i.e. rejection of parasitic eggs) nor host life-history traits.
Unexpectedly, host's egg volume increased over the season in nests exposed to auditory
cues of control non-harmful hoopoes Upupa epops. Our results do not provide support for
inducible defences (either based on resistance or tolerance) in response to risk of parasitism
in magpie hosts. Even so, we encourage studying plastic expression of breeding strategies
in response to risk of cuckoo parasitism to achieve a better understanding of the mechanistic
basis of tolerance defences.This work was supported by the Spanish
Ministry of Education and Science/FEDER (Projects
CGL2011-27561/BOS and CGL2014-56769-P to D.
P. and J.M.A.). D.P. was supported by the
Government of Extremadura while writing (contract
number TA13002). M.E.G. was supported by the
Spanish Ministry of Economy and Competitiveness
(grant number BES-2012-051898).
Half-Metallic Graphene Nanoribbons
Electrical current can be completely spin polarized in a class of materials
known as half-metals, as a result of the coexistence of metallic nature for
electrons with one spin orientation and insulating for electrons with the
other. Such asymmetric electronic states for the different spins have been
predicted for some ferromagnetic metals - for example, the Heusler compounds-
and were first observed in a manganese perovskite. In view of the potential for
use of this property in realizing spin-based electronics, substantial efforts
have been made to search for half-metallic materials. However, organic
materials have hardly been investigated in this context even though
carbon-based nanostructures hold significant promise for future electronic
device. Here we predict half-metallicity in nanometre-scale graphene ribbons by
using first-principles calculations. We show that this phenomenon is realizable
if in-plane homogeneous electric fields are applied across the zigzag-shaped
edges of the graphene nanoribbons, and that their magnetic property can be
controlled by the external electric fields. The results are not only of
scientific interests in the interplay between electric fields and electronic
spin degree of freedom in solids but may also open a new path to explore
spintronics at nanometre scale, based on graphene
Electronic transport in polycrystalline graphene
Most materials in available macroscopic quantities are polycrystalline.
Graphene, a recently discovered two-dimensional form of carbon with strong
potential for replacing silicon in future electronics, is no exception. There
is growing evidence of the polycrystalline nature of graphene samples obtained
using various techniques. Grain boundaries, intrinsic topological defects of
polycrystalline materials, are expected to dramatically alter the electronic
transport in graphene. Here, we develop a theory of charge carrier transmission
through grain boundaries composed of a periodic array of dislocations in
graphene based on the momentum conservation principle. Depending on the grain
boundary structure we find two distinct transport behaviours - either high
transparency, or perfect reflection of charge carriers over remarkably large
energy ranges. First-principles quantum transport calculations are used to
verify and further investigate this striking behaviour. Our study sheds light
on the transport properties of large-area graphene samples. Furthermore,
purposeful engineering of periodic grain boundaries with tunable transport gaps
would allow for controlling charge currents without the need of introducing
bulk band gaps in otherwise semimetallic graphene. The proposed approach can be
regarded as a means towards building practical graphene electronics.Comment: accepted in Nature Material
Spatially-resolved electronic and vibronic properties of single diamondoid molecules
Diamondoids are a unique form of carbon nanostructure best described as
hydrogen-terminated diamond molecules. Their diamond-cage structures and
tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic
band gaps, optical properties, thermal transport, and mechanical strength at
the nanoscale. The recently-discovered higher diamondoids (each containing more
than three diamond cells) have thus generated much excitement in regards to
their potential versatility as nanoscale devices. Despite this excitement,
however, very little is known about the properties of isolated diamondoids on
metal surfaces, a very relevant system for molecular electronics. Here we
report the first molecular scale study of individual tetramantane diamondoids
on Au(111) using scanning tunneling microscopy and spectroscopy. We find that
both the diamondoid electronic structure and electron-vibrational coupling
exhibit unique spatial distributions characterized by pronounced line nodes
across the molecular surfaces. Ab-initio pseudopotential density functional
calculations reveal that the observed dominant electronic and vibronic
properties of diamondoids are determined by surface hydrogen terminations, a
feature having important implications for designing diamondoid-based molecular
devices.Comment: 16 pages, 4 figures. to appear in Nature Material
Ectoparasite activity during incubation increases microbial growth on avian eggs
We thank Estefanía López for lab work, and Tomás Pérez-Contreras and Emilio Pagani-Núñez
for facilitating collection of some of the flies used in manipulations. We also thank Ángela
Martínez-García for help with management of ARISA data and Natalia Juárez and Deseada
Parejo for the pictures of owls and roller clutches, respectively. We appreciate the comments
provided by Dr. Adèle Mennerat and five anonymous referees on earlier versions of the
manuscript.All applicable
international, national, and/or institutional guidelines for the care and use of animals were
followed.While direct detrimental effects of parasites on hosts are relatively well documented, other more subtle but potentially important effects of parasitism are yet unexplored. Biological activity of ectoparasites, apart from skin injuries and blood-feeding, often results in blood remains, or parasite faeces that accumulate and modify the host environment. In this way, ectoparasite activities and remains may increase nutrient availability that may favour colonization and growth of microorganisms including potential pathogens. Here, by the experimental addition of hematophagous flies (Carnus hemapterus, a common ectoparasite of birds) to nests of spotless starlings Sturnus unicolor during incubation, we explore this possible side effect of parasitism which has rarely, if ever, been investigated. Results show that faeces and blood remains from parasitic flies on spotless starling eggshells at the end of incubation were more abundant in experimental than in control nests. Moreover, eggshell bacterial loads of different groups of cultivable bacteria including potential pathogens, as well as species richness of bacteria in terms of Operational Taxonomic Units (OTUs), were also higher in experimental nests. Finally, we also found evidence of a link between eggshell bacterial loads and increased embryo mortality, which provides indirect support for a bacterial-mediated negative effect of ectoparasitism on host offspring. Trans-shell bacterial infection might be one of the main causes of embryo death and, consequently, this hitherto unnoticed indirect effect of ectoparasitism might be widespread in nature and could affect our understanding of ecology and evolution of host-parasite interactionsFinancial support was provided by Spanish Ministerio de Economía y
Competitividad and FEDER (CGL2013-48193-C3-1-P, CGL2013-48193-C3-2-P), by JAE
programme to DMG and MRR, and by Juan de la Cierva and Ramón y Cajal programmes to
GT. All procedures were conducted under licence from the Environmental Department of the
Regional Government of Andalucía, Spain (reference SGYB/FOA/AFR)
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