Search results for " computation"
showing 10 items of 1478 documents
In silico and in vitro comparative analysis to select, validate and test SNPs for human identification.
2007
Abstract Background The recent advances in human genetics have recently provided new insights into phenotypic variation and genome variability. Current forensic DNA techniques involve the search for genetic similarities and differences between biological samples. Consequently the selection of ideal genomic biomarkers for human identification is crucial in order to ensure the highest stability and reproducibility of results. Results In the present study, we selected and validated 24 SNPs which are useful in human identification in 1,040 unrelated samples originating from three different populations (Italian, Benin Gulf and Mongolian). A Rigorous in silico selection of these markers provided …
On vibrating thin membranes with mass concentrated near the boundary: an asymptotic analysis
2018
We consider the spectral problem \begin{equation*} \left\{\begin{array}{ll} -\Delta u_{\varepsilon}=\lambda(\varepsilon)\rho_{\varepsilon}u_{\varepsilon} & {\rm in}\ \Omega\\ \frac{\partial u_{\varepsilon}}{\partial\nu}=0 & {\rm on}\ \partial\Omega \end{array}\right. \end{equation*} in a smooth bounded domain $\Omega$ of $\mathbb R^2$. The factor $\rho_{\varepsilon}$ which appears in the first equation plays the role of a mass density and it is equal to a constant of order $\varepsilon^{-1}$ in an $\varepsilon$-neighborhood of the boundary and to a constant of order $\varepsilon$ in the rest of $\Omega$. We study the asymptotic behavior of the eigenvalues $\lambda(\varepsilon)$ and the eige…
The electron affinity of astatine
2020
One of the most important properties influencing the chemical behavior of an element is the electron affinity (EA). Among the remaining elements with unknown EA is astatine, where one of its isotopes, 211At, is remarkably well suited for targeted radionuclide therapy of cancer. With the At− anion being involved in many aspects of current astatine labeling protocols, the knowledge of the electron affinity of this element is of prime importance. Here we report the measured value of the EA of astatine to be 2.41578(7) eV. This result is compared to state-of-the-art relativistic quantum mechanical calculations that incorporate both the Breit and the quantum electrodynamics (QED) corrections and…
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
2014
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in t…
Long-range interactions and the sign of natural amplitudes in two-electron systems
2013
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as func…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study
2009
Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO(3) derivatives allowed us to explain experimental findings and to develop a procedure to study the cationic octahedral environment of doped X:BaCeO(3) (X = Y, In) and undope…
A Bidirectional IPT system for Electrical Bicycle Contactless Energy Transfer
2019
Contactless Energy Transfer characterized by Inductive Power Transfer (IPT) is a viable solution for Electric Vehicle (EV) battery charging, giving advantages in terms of safety, comfort and automatism of the recharging operation. IPT is a smart option for the Vehicle- To-Grid (V2G) implementation as well: the EV's battery can provide power to other users, if possible and if required, in order to adequately respond to an active demand scenario. IPT shall therefore allow a Bidirectional power flow, so that it can be properly defined as Bidirectional IPT (BIPT). In this paper, a 300 W BIPT system for E-bikes is proposed and experimental results are shown as well. Considering power level and s…
Computation of the area in the discrete plane: Green’s theorem revisited
2017
International audience; The detection of the contour of a binary object is a common problem; however, the area of a region, and its moments, can be a significant parameter. In several metrology applications, the area of planar objects must be measured. The area is obtained by counting the pixels inside the contour or using a discrete version of Green's formula. Unfortunately, we obtain the area enclosed by the polygonal line passing through the centers of the pixels along the contour. We present a modified version of Green's theorem in the discrete plane, which allows for the computation of the exact area of a two-dimensional region in the class of polyominoes. Penalties are introduced and …
Fast Algorithms for Pseudoarboricity
2015
The densest subgraph problem, which asks for a subgraph with the maximum edges-to-vertices ratio d∗, is solvable in polynomial time. We discuss algorithms for this problem and the computation of a graph orientation with the lowest maximum indegree, which is equal to ⌈d∗⌉. This value also equals the pseudoarboricity of the graph. We show that it can be computed in O(|E| √ log log d∗) time, and that better estimates can be given for graph classes where d∗ satisfies certain asymptotic bounds. These runtimes are achieved by accelerating a binary search with an approximation scheme, and a runtime analysis of Dinitz’s algorithm on flow networks where all arcs, except the source and sink arcs, hav…