Search results for " computational"

A generalized Newton iteration for computing the solution of the inverse Henderson problem

2020

We develop a generalized Newton scheme IHNC for the construction of effective pair potentials for systems of interacting point-like particles.The construction is made in such a way that the distribution of the particles matches a given radial distribution function. The IHNC iteration uses the hypernetted-chain integral equation for an approximate evaluation of the inverse of the Jacobian of the forward operator. In contrast to the full Newton method realized in the Inverse Monte Carlo (IMC) scheme, the IHNC algorithm requires only a single molecular dynamics computation of the radial distribution function per iteration step, and no further expensive cross-correlations. Numerical experiments…

Approximation and quasicontinuity of Besov and Triebel–Lizorkin functions

2016

We show that, for $0<s<1$, $0<p<\infty$, $0<q<\infty$, Haj\l asz-Besov and Haj\l asz-Triebel-Lizorkin functions can be approximated in the norm by discrete median convolutions. This allows us to show that, for these functions, the limit of medians, \[ \lim_{r\to 0}m_u^\gamma(B(x,r))=u^*(x), \] exists quasieverywhere and defines a quasicontinuous representative of $u$. The above limit exists quasieverywhere also for Haj\l asz functions $u\in M^{s,p}$, $0<s\le 1$, $0<p<\infty$, but approximation of $u$ in $M^{s,p}$ by discrete (median) convolutions is not in general possible.

Energy dissipative characteristic schemes for the diffusive Oldroyd-B viscoelastic fluid

2015

A spiking network for body size learning inspired by the fruit fly

2013

The concept of peripersonal space is an interesting research topics for psychologists, neurobiologists and for robotic applications. A living being can learn the representation of its own body to take the correct behavioral decision when interacting with the world. To transfer these important learning mechanisms on bio-robots, simple and efficient solutions can be found in the insect world. In this paper a neural-based model for body-size learning is proposed taking into account the results obtained in experiments with fruit flies. Simulations and experimental results on a roving platform are reported and compared with the biological counterpart.

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…

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…