Search results for "Computational Mathematic"
showing 10 items of 987 documents
Quantum-chemical simulations of free and bound hole polarons in corundum crystal
1997
Abstract The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
Mathematical models on the way from superstring to photon
2002
Ab initiostudy of the mechanism of the atmospheric reaction: NO2+ O3→ NO3+ O2
2003
The atmospheric reaction NO2 + O3 --> NO3 + O2 (1) has been investigated theoretically by using the MP2, G2, G2Q, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. The results show that the reaction pathway can be divided in two different parts at the MP2 level of theory. At this level, the mechanism proceeds along two transition states (TS1 and TS2) separated by an intermediate, designated as A. However, when the single-reference higher correlated QCISD methodology has been employed, the minimum A and the transition state TS2 are not found on the hypersurface of potential energy, which confirms a direct reaction mechanism. Single-reference high correlated and mu…
Approximation of Baskakov type Pólya–Durrmeyer operators
2017
In the present paper we propose the Durrmeyer type modification of Baskakov operators based on inverse Polya-Eggenberger distribution. First we estimate a recurrence relation by using hypergeometric series. We give a global approximation theorem in terms of second order modulus of continuity, a direct approximation theorem by means of the Ditzian-Totik modulus of smoothness and a Voronovskaja type theorem. Some approximation results in weighted space are obtained. Also, we show the rate of convergence of these operators to certain functions by illustrative graphics using the Maple algorithms.
Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way
2002
A new method is presented, which allows an important reduction of the size of some Configuration Interaction (CI) matrices. Starting from a Complete Active Space (CAS), the numerous configurations that have a small weight in the CAS wave function are eliminated. When excited configurations (e.g., singly and doubly excited) are added to the reference space, the resulting MR-SDCI space is reduced in the same proportion as compared with the full CAS–SDCI. A set of active orbitals is chosen, but some selection of the most relevant excitations is performed because not all the possible excitations act as SDCI generators. Thanks to a new addressing technique, the computational time is drastically …
Tuning continua and keyboard layouts
2008
Previous work has demonstrated the existence of keyboard layouts capable of maintaining consistent fingerings across a parametrized family of tunings. This paper describes the general principles underlying layouts that are invariant in both transposition and tuning. Straightforward computational methods for determining appropriate bases for a regular temperament are given in terms of a row-reduced matrix for the temperament-mapping. A concrete description of the range over which consistent fingering can be maintained is described by the valid tuning range. Measures of the resulting keyboard layouts allow direct comparison of the ease with which various chordal and scalic patterns can be fin…
Multiple nodal solutions for semilinear robin problems with indefinite linear part and concave terms
2017
We consider a semilinear Robin problem driven by Laplacian plus an indefinite and unbounded potential. The reaction function contains a concave term and a perturbation of arbitrary growth. Using a variant of the symmetric mountain pass theorem, we show the existence of smooth nodal solutions which converge to zero in $C^1(\overline{\Omega})$. If the coefficient of the concave term is sign changing, then again we produce a sequence of smooth solutions converging to zero in $C^1(\overline{\Omega})$, but we cannot claim that they are nodal.
Numerical Simulation of Friction Stir Welding by Natural Element Methods
2008
In this work we address the problem of numerically simulating the Friction Stir Welding process. Due to the special characteristics of this welding method (i.e., high speed of the rotating pin, very large deformations, etc.) finite element methods (FEM) encounter several difficulties. While Lagrangian simulations suffer from mesh distortion, Eulerian or Arbitrary Lagrangian Eulerian (ALE) ones still have difficulties due to the treatment of convective terms, the treatment of the advancing pin, and many others. Meshless methods somewhat alleviate these problems, allowing for an updated Lagrangian framework in the simulation. Accuracy is not affected by mesh distortion (and hence the name mes…
Unconditionally stable meshless integration of time-domain Maxwell’s curl equations
2015
Grid based methods coupled with an explicit approach for the evolution in time are traditionally adopted in solving PDEs in computational electromagnetics. The discretization in space with a grid covering the problem domain and a stability step size restriction, must be accepted. Evidence is given that efforts need for overcoming these heavy constraints. The connectivity laws among the points scattered in the problem domain can be avoided by using meshless methods. Among these, the smoothed particle electromagnetics, gives an interesting answer to the problem, overcoming the limit of the grid generation. In the original formulation an explicit integration scheme is used providing, spatial a…
On a step method and a propagation of discontinuity
2019
In this paper we analyze how to compute discontinuous solutions for functional differential equations, looking at an approach which allows to study simultaneously continuous and discontinuous solutions. We focus our attention on the integral representation of solutions and we justify the applicability of such an approach. In particular, we improve the step method in such a way to solve a problem of vanishing discontinuity points. Our solutions are considered as regulated functions.