Search results for " Functional"
showing 10 items of 1811 documents
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
2013
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved with a new robust two-stage variational procedure or by replacing the optimization altogether with an accurate nonself-consistent approach. We demonstrate that, even for challenging condensed-phase systems, the implemented LS methods are capable of extending the range of accurate DFT simulations to molec…
Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds
2016
We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…
The changes in age of peak swim speed for elite male and female Swiss freestyle swimmers between 1994 and 2012
2014
This study determined the age and its changes across years of peak swimming performance from 50 to 1,500 m freestyle. Data of 70,059 Swiss freestyle swimmers (33,725 women and 36,334 men) aged 10-40 years and competing from 50 to 1,500 m were analysed. The association between age and swimming speed of the annual ten fastest swimmers was investigated using single and multi-level hierarchical regression analyses. For women, age of peak swimming speed increased in 50 m from 18.9 (s = 2.3) to 20.4 (s = 4.2) years but decreased in 1,500 m from 25.0 (s = 13.1) (1996) to 18.1 (s = 3.7) years. For 100-800 m, age remained at 19.1 (s = 1.1), 19.3 (s = 1.1), 18.7 (s = 1.5) and 18.5 (s = 1.3) years, re…
1,3-Dipolar Cycloaddition Reactions of Indan-1-one Enamines across Arylnitrile Oxides Leading to Novel Cyclic Isoxazoline Derivatives
2013
Synthesis of a series of cyclic fused-isoxazolines has been accomplished by regioselective and diastereoselective 1,3-dipolar cycloaddition of 3-methylindan-1-one enamines (1a, 1b, 1c) and 3-phenylindan-1-one enamines (2a, 2b, 2c) to arylnitrile oxides (3d, 3e, 3f, 3g, 3h). The structure of the cycloadducts was elucidated by 1H and 13C NMR spectroscopy. The proposed regio- and stereochemistry of fused-compounds (4) and (5) has also been corroborated by two single-crystal X-ray diffraction studies carried out on 4-methyl-8b-morpholinyl-3-(p-tolyl)-4H-3a,8b-dihydroindeno[2,3-d]isoxazoline (4be) and 3-(p-anisyl)-4-phenyl-8b-pyrrolidinyl-4H-3a,8b-dihydroindeno[2,3-d]isoxazoline (5af) and by mea…
Towards Quantifying Non-Photosynthetic Vegetation for Agriculture Using Spaceborne Imaging Spectroscopy
2021
Non-photosynthetic vegetation (NPV) has been identified as priority variable in the context of new spaceborne imaging spectroscopy missions. In this study we provide a first attempt to quantify NPV biomass from these unprecedented data streams to be provided by multiple recently launched or planned instruments. A hybrid workflow is proposed including Gaussian process regression (GPR) trained over radiative transfer model (RTM) simulations and applying active learning strategies. A soybean field data set including two dates with NPV measurements on yellow and senescent (brown) plant organs was used for model validation, resulting in relative errors of 13.4%. This prototype retrieval model wa…
Past, Present and Future Perspectives on Halloysite Clay Minerals
2020
Halloysite nanotubes (HNTs), clay minerals belonging to the kaolin groups, are emerging nanomaterials which have attracted the attention of the scientific community due to their interesting features, such as low-cost, availability and biocompatibility. In addition, their large surface area and tubular structure have led to HNTs’ application in different industrial purposes. This review reports a comprehensive overview of the historical background of HNT utilization in the last 20 years. In particular it will focus on the functionalization of the surfaces, both supramolecular and covalent, following applications in several fields, including biomedicine, environmental science and catalysis.
Space-filling vs. Luzin's condition (N)
2013
Let us assume that we are given two metric spaces, where the Hausdorff dimension of the first space is strictly smaller than the one of the second space. Suppose further that the first space has sigma-finite measure with respect to the Hausdorff measure of the corresponding dimension. We show for quite general metric spaces that for any measurable surjection from the first onto the second space, there is a set of measure zero that is mapped to a set of positive measure (both measures are the Hausdorff measures corresponding to the Hausdorff dimension of the first space). We also study more general situations where the measures on the two metric spaces are not necessarily the same and not ne…
The richest superclusters : I Morphology
2007
We study the morphology of the richest superclusters from the catalogues of superclusters of galaxies in the 2dF Galaxy Redshift Survey and compare the morphology of real superclusters with model superclusters in the Millennium Simulation. We use Minkowski functionals and shapefinders to quantify the morphology of superclusters: their sizes, shapes, and clumpiness. We generate empirical models of simple geometry to understand which morphologies correspond to the supercluster shapefinders. We show that rich superclusters have elongated, filamentary shapes with high-density clumps in their core regions. The clumpiness of superclusters is determined using the fourth Minkowski functional $V_3$.…
Frame-related Sequences in Chains and Scales of Hilbert Spaces
2022
Frames for Hilbert spaces are interesting for mathematicians but also important for applications in, e.g., signal analysis and physics. In both mathematics and physics, it is natural to consider a full scale of spaces, and not only a single one. In this paper, we study how certain frame-related properties of a certain sequence in one of the spaces, such as completeness or the property of being a (semi-) frame, propagate to the other ones in a scale of Hilbert spaces. We link that to the properties of the respective frame-related operators, such as analysis or synthesis. We start with a detailed survey of the theory of Hilbert chains. Using a canonical isomorphism, the properties of frame se…
Frames and weak frames for unbounded operators
2020
In 2012 G\u{a}vru\c{t}a introduced the notions of $K$-frame and of atomic system for a linear bounded operator $K$ in a Hilbert space $\mathcal{H}$, in order to decompose its range $\mathcal{R}(K)$ with a frame-like expansion. In this article we revisit these concepts for an unbounded and densely defined operator $A:\mathcal{D}(A)\to\mathcal{H}$ in two different ways. In one case we consider a non-Bessel sequence where the coefficient sequence depends continuously on $f\in\mathcal{D}(A)$ with respect to the norm of $\mathcal{H}$. In the other case we consider a Bessel sequence and the coefficient sequence depends continuously on $f\in\mathcal{D}(A)$ with respect to the graph norm of $A$.