Search results for " Function"
showing 10 items of 9395 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…
Impact of Urinary Incontinence on Physical Function and Respiratory Muscle Strength in Incontinent Women : A Comparative Study between Urinary Incont…
2022
Patients with stress urinary incontinence (SUI) may be afraid to increase intra-abdominal pressure to avoid incontinence. This could lead to weak expiratory muscles. The aim of this study was to investigate the association between respiratory muscle strength, physical function, and SUI in patients with SUI. A cross-sectional study was conducted in the Physical Medicine and Functional Rehabilitation Department. Thirty-one incontinent women (IG) and twenty-nine women in a control group (CG) were enrolled in this study. Anthropometric data, respiratory muscle strength (maximal inspiratory pressure; maximal expiratory pressure), SUI (Urogenital Distress Inventory-6; Incontinence Impact Question…
Measurement of the W boson mass
1996
The W boson mass is measured using proton-proton collision data at root s = 13 TeV corresponding to an integrated luminosity of 1.7fb(-1) recorded during 2016 by the LHCb experiment. With a simultaneous fit of the muon q/p(T) distribution of a sample of W ->mu y decays and the phi* distribution of a sample of Z -> mu mu decays the W boson mass is determined to be
A numerical property of Hilbert functions and lex segment ideals
2017
We introduce the fractal expansions, sequences of integers associated to a number. We show that these sequences characterize the Osequences and encode some information about lex segment ideals. Moreover, we introduce numerical functions called fractal functions, and we use them to solve the open problem of the classification of the Hilbert functions of any bigraded algebra.
On the Betti numbers of three fat points in P1 × P1
2019
In these notes we introduce a numerical function which allows us to describe explicitly (and nonrecursively) the Betti numbers, and hence, the Hilbert function of a set Z of three fat points whose support is an almost complete intersection (ACI) in P1 × P1 . A nonrecursively formula for the Betti numbers and the Hilbert function of these configurations is hard to give even for the corresponding set of five points on a special support in P2 and we did not find any kind of this result in the literature. Moreover, we also give a criterion that allows us to characterize the Hilbert functions of these special set of fat points.
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…
Inégalité de Lojasiewicz en géométrie pfaffienne
2000
We give a Lojasiewicz inequality for the $o$-minimal structure generate by Rolle leaves over the globally subanalytic sets. We obtain uniform estimates in the iterated exponentials scale.
Varieties of algebras with pseudoinvolution and polynomial growth
2017
Let A be an associative algebra with pseudoinvolution (Formula presented.) over an algebraically closed field of characteristic zero and let (Formula presented.) be its sequence of (Formula presented.) -codimensions. We shall prove that such a sequence is polynomially bounded if and only if the variety generated by A does not contain five explicitly described algebras with pseudoinvolution. As a consequence, we shall classify the varieties of algebras with pseudoinvolution of almost polynomial growth, i.e. varieties of exponential growth such that any proper subvariety has polynomial growth and, along the way, we shall give also the classification of their subvarieties. Finally, we shall de…