387 research outputs found
CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111)
surfaces in top and hollow sites. The study has been performed using the local
density approximation, the gradient corrected functional PBE, and the hybrid
Hartree-Fock density functionals PBE0 and HSE03 within the framework of
generalized Kohn-Sham density functional theory using a plane-wave basis set.
As expected, the LDA and GGA functionals show a tendency to favor the hollow
sites, at variance with experimental findings that give the top site as the
most stable adsorption site. The PBE0 and HSE03 functionals reduce this
tendency. In fact, they predict the correct adsorption site for Cu and Rh but
fail for Pt. But even in this case, the hybrid functional destabilizes the
hollow site by 50 meV compared to the PBE functional. The results of the total
energy calculations are presented along with an analysis of the projected
density of states.Comment: 32 pages, 6 tables, 3 figures. (Re)Submitted to Phys. Rev. B; LDA
results added in the tables; minor changes in the tex
DBCChecker: A Bigraph-Based Tool for Checking Security Properties of Container Compositions
Despite their widespread application in modern systems, container composition is often complex and error-prone. In this work, we present DBCChecker, a tool aiming to verify security properties of systems obtained by composition of containers. From the configuration of a container-based system and an abstract description of the interface behaviour of each container, the tool builds a formal model of the overall system, which can be verified in ProVerif (an automatic symbolic protocol verifier), to check that the overall system satisfies the required properties. The system can be described in a specification language capable to express at once the interfaces and connections of containers and the relevant behavioural aspects of their interfaces, called JSON Bigraph Format (JBF), and inspired by previous formal models, based on bigraphs, for containerized architectures
Quantitative evaluation of orofacial motor function in mice: The pasta gnawing test, a voluntary and stress-free behavior test
AbstractBackgroundEvaluation of motor deficits in rodents is mostly restricted to limb motor tests that are often high stressors for the animals.New methodTo test rodents for orofacial motor impairments in a stress-free environment, we established the pasta gnawing test by measuring the biting noise of mice that eat a piece of spaghetti. Two parameters were evaluated, the biting speed and the biting peaks per biting episode. To evaluate the power of this test compared to commonly used limb motor and muscle strength tests, three mouse models of Parkinson’s disease, amyotrophic lateral sclerosis and Niemann-Pick disease were tested in the pasta gnawing test, RotaRod and wire suspension test.ResultsOur results show that the pasta gnawing test reliably displays orofacial motor deficits.Comparison with existing methodsThe test is especially useful as additional motor test in early onset disease models, since it shows first deficits later than the RotaRod or wire suspension test. The test depends on a voluntary eating behavior of the animal with only a short-time food deprivation and should thus be stress-free.ConclusionsThe pasta gnawing test represents a valuable tool to analyze orofacial motor deficits in different early onset disease models
Dynamic instance generation for few-shot handwritten document layout segmentation (short paper)
Historical handwritten document analysis is an important activity to retrieve information about our past. Given that this type of process is slow and time-consuming, the humanities community is searching for new techniques that could aid them in this activity. Document layout analysis is a branch of machine learning that aims to extract semantic informations from digitised documents. Here we propose a new framework for handwritten document layout analysis that differentiates from the current state-of-the-art by the fact that it features few-shot learning, thus allowing for good results with little manually labelled data and the dynamic instance generation process. Our results were obtained using the DIVA - HisDB dataset
Assessing the Performance of Recent Density Functionals for Bulk Solids
We assess the performance of recent density functionals for the
exchange-correlation energy of a nonmolecular solid, by applying accurate
calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid
metals and non-metals. The functionals tested are the modified
Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), the
second-order GGA (SOGGA), and the Armiento-Mattsson 2005 (AM05) GGA. For
completeness, we also test more-standard functionals: the local density
approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria
(TPSS) meta-GGA. We find that the recent density functionals for solids reach a
high accuracy for bulk properties (lattice constant and bulk modulus). For the
cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is
actually better for the alkali metals and alkali halides. For fair comparison
of calculated and experimental results, we consider the zero-point phonon and
finite-temperature effects ignored by many workers. We show how Gaussian basis
sets and inaccurate experimental reference data may affect the rating of the
quality of the functionals. The results show that PBEsol and AM05 perform
somewhat differently from each other for alkali metal, alkaline earth metal and
alkali halide crystals (where the maximum value of the reduced density gradient
is about 2), but perform very similarly for most of the other solids (where it
is often about 1). Our explanation for this is consistent with the importance
of exchange-correlation nonlocality in regions of core-valence overlap.Comment: 32 pages, single pdf fil
"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow
widths and smooth edges in large scale. Our first principles study on the
hydrogenation of GNRs shows that the hydrogenation starts from the edges of
GNRs and proceeds gradually toward the middle of the GNRs so as to maximize the
number of carbon-carbon - bonds. Furthermore, the partially
hydrogenated wide GNRs have similar electronic and magnetic properties as those
of narrow GNRs. Therefore, it is not necessary to directly produce narrow GNRs
for realistic applications because partial hydrogenation could make wide GNRs
"narrower"
Transport properties of copper phthalocyanine based organic electronic devices
Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied
experimentally in field-effect transistors and metal-insulator-semiconductor
diodes at various temperatures. The electronic structure and the transport
properties of CuPc attached to leads are calculated using density functional
theory and scattering theory at the non-equilibrium Green's function level. We
discuss, in particular, the electronic structure of CuPc molecules attached to
gold chains in different geometries to mimic the different experimental setups.
The combined experimental and theoretical analysis explains the dependence of
the mobilityand the transmission coefficient on the charge carrier type
(electrons or holes) and on the contact geometry. We demonstrate the
correspondence between our experimental results on thick films and our
theoretical studies of single molecule contacts. Preliminary results for
fluorinated CuPc are discussed.Comment: 18 pages, 16 figures; to be published in Eur. Phys. J. Special Topic
Global hybrids from the semiclassical atom theory satisfying the local density linear response
We propose global hybrid approximations of the exchange-correlation (XC)
energy functional which reproduce well the modified fourth-order gradient
expansion of the exchange energy in the semiclassical limit of many-electron
neutral atoms and recover the full local density approximation (LDA) linear
response. These XC functionals represent the hybrid versions of the APBE
functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional
correlation functional which uses the localization concept of the correlation
energy density to improve the compatibility with the Hartree-Fock exchange as
well as the coupling-constant-resolved XC potential energy. Broad energetical
and structural testings, including thermochemistry and geometry, transition
metal complexes, non-covalent interactions, gold clusters and small
gold-molecule interfaces, as well as an analysis of the hybrid parameters, show
that our construction is quite robust. In particular, our testing shows that
the resulting hybrid, including 20\% of Hartree-Fock exchange and named hAPBE,
performs remarkably well for a broad palette of systems and properties, being
generally better than popular hybrids (PBE0 and B3LYP). Semi-empirical
dispersion corrections are also provided.Comment: 12 pages, 4 figure
Random-phase approximation and its applications in computational chemistry and materials science
The random-phase approximation (RPA) as an approach for computing the
electronic correlation energy is reviewed. After a brief account of its basic
concept and historical development, the paper is devoted to the theoretical
formulations of RPA, and its applications to realistic systems. With several
illustrating applications, we discuss the implications of RPA for computational
chemistry and materials science. The computational cost of RPA is also
addressed which is critical for its widespread use in future applications. In
addition, current correction schemes going beyond RPA and directions of further
development will be discussed.Comment: 25 pages, 11 figures, published online in J. Mater. Sci. (2012
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