Search results for "Computational Mathematic"
showing 10 items of 987 documents
On the vibrations of a mechanically based non-local beam model
2012
The vibration problem of a Timoshenko non-local beam is addressed. The beam model involves assuming that the equilibrium of each volume element is attained due to contact forces and long-range body forces exerted, respectively, by adjacent and non-adjacent volume elements. The contact forces result in the classical Cauchy stress tensor while the long-range forces are taken as depending on the product of the interacting volume elements and on their relative displacement through a material-dependent distance-decaying function. To derive the motion equations and the related mechanical boundary conditions, the Hamilton's principle is applied The vibration problem of a Timoshenko non-local beam …
Clarkson-McCarthy inequalities with unitary and isometry orbits
2020
Abstract A refinement of a trace inequality of McCarthy establishing the uniform convexity of the Schatten p-classes for p > 2 is proved: if A , B are two n-by-n matrices, then there exists some pair of n-by-n unitary matrices U , V such that U | A + B 2 | p U ⁎ + V | A − B 2 | p V ⁎ ≤ | A | p + | B | p 2 . A similar statement holds for compact Hilbert space operators. Another improvement of McCarthy's inequality is given via the new operator parallelogramm law, | A + B | 2 ⊕ | A − B | 2 = U 0 ( | A | 2 + | B | 2 ) U 0 ⁎ + V 0 ( | A | 2 + | B | 2 ) V 0 ⁎ for some pair of 2n-by-n isometry matrices U 0 , V 0 .
On solving separable block tridiagonal linear systems using a GPU implementation of radix-4 PSCR method
2018
Partial solution variant of the cyclic reduction (PSCR) method is a direct solver that can be applied to certain types of separable block tridiagonal linear systems. Such linear systems arise, e.g., from the Poisson and the Helmholtz equations discretized with bilinear finite-elements. Furthermore, the separability of the linear system entails that the discretization domain has to be rectangular and the discretization mesh orthogonal. A generalized graphics processing unit (GPU) implementation of the PSCR method is presented. The numerical results indicate up to 24-fold speedups when compared to an equivalent CPU implementation that utilizes a single CPU core. Attained floating point perfor…
High-accuracy approximation of piecewise smooth functions using the Truncation and Encode approach
2017
Abstract In the present work, we analyze a technique designed by Geraci et al. in [1,11] named the Truncate and Encode (TE) strategy. It was presented as a non-intrusive method for steady and non-steady Partial Differential Equations (PDEs) in Uncertainty Quantification (UQ), and as a weakly intrusive method in the unsteady case. We analyze the TE algorithm applied to the approximation of functions, and in particular its performance for piecewise smooth functions. We carry out some numerical experiments, comparing the performance of the algorithm when using different linear and non-linear interpolation techniques and provide some recommendations that we find useful in order to achieve a hig…
Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure.
2007
DFT calculations have been carried out to describe the pathway of a sodium ion along the stacking direction of a tubular structure set up by five cyclopeptidic units, which can be considered a suitable model of a hollow tubular structure of indefinite length. A lattice of points inside the tubular structure is defined and the DFT interaction energy values with a sodium ion are obtained. The data allow predicting a zigzag path of the ion inside the hosting structure. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Full configuration interaction calculation of the low lying valence and Rydberg states of BeH
2007
The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and qua…
MVPACK: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.
2010
We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.
Macro-elements in the mixed boundary value problems
2000
The symmetric Galerkin boundary element method (SGBEM), applied to elastostatic problems, is employed in defining a model with BE macro-elements. The model is governed by symmetric operators and it is characterized by a small number of independent variables upon the interface between the macro-elements.
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…
2008
The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…
An adaptive method for Volterra–Fredholm integral equations on the half line
2009
AbstractIn this paper we develop a direct quadrature method for solving Volterra–Fredholm integral equations on an unbounded spatial domain. These problems, when related to some important physical and biological phenomena, are characterized by kernels that present variable peaks along space. The method we propose is adaptive in the sense that the number of spatial nodes of the quadrature formula varies with the position of the peaks. The convergence of the method is studied and its performances are illustrated by means of a few significative examples. The parallel algorithm which implements the method and its performances are described.