scholarly journals A Numerical Variational Method for Calculating Accurate Vibrational Energy Separations of Small Molecules and Their Ions

1986 ◽  
Vol 39 (5) ◽  
pp. 749 ◽  
Author(s):  
G Doherty ◽  
MJ Hamilton ◽  
PG Burton ◽  
EI von Nagy-Felsobuki

A combination of known methods have been spliced together in order to calculate accurate vibrational energies and wavefunctions. The algorithm is based on the Rayleigh-Ritz variational procedure in which the trial wavefunction is a linear combination of configuration products of one-dimensional basis functions. The Hamiltonian is that due to Carney and Porter (1976). The kernel of the algorithm consists o( the one-dimensional basis functions, which are the finite element solutions of the associated one-dimensional problems.

1998 ◽  
Vol 120 (1) ◽  
pp. 133-139 ◽  
Author(s):  
Y. Bayazitoglu ◽  
B. Y. Wang

The wavelet basis functions are introduced into the radiative transfer equation in the frequency domain. The intensity of radiation is expanded in terms of Daubechies’ wrapped-around wavelet functions. It is shown that the wavelet basis approach to modeling nongrayness can be incorporated into any solution method for the equation of transfer. In this paper the resulting system of equations is solved for the one-dimensional radiative equilibrium problem using the P-N approximation.


1999 ◽  
Vol 36 (02) ◽  
pp. 102-112
Author(s):  
Michael D. A. Mackney ◽  
Carl T. F. Ross

Computational studies of hull-superstructure interaction were carried out using one-, two-and three-dimensional finite element analyses. Simplification of the original three-dimensional cases to one- and two-dimensional ones was undertaken to reduce the data preparation and computer solution times in an extensive parametric study. Both the one- and two-dimensional models were evaluated from numerical and experimental studies of the three-dimensional arrangements of hull and superstructure. One-dimensional analysis used a simple beam finite element with appropriately changed sections properties at stations where superstructures existed. Two-dimensional analysis used a four node, first order quadrilateral, isoparametric plane elasticity finite element, with a corresponding increase in the grid domain where the superstructure existed. Changes in the thickness property reflected deck stiffness. This model was essentially a multi-flanged beam with the shear webs representing the hull and superstructure sides, and the flanges representing the decks One-dimensional models consistently and uniformly underestimated the three-dimensional behaviour, but were fast to create and run. Two-dimensional models were also consistent in their assessment, and considerably closer in predicting the actual behaviours. These models took longer to create than the one-dimensional, but ran in very much less time than the refined three-dimensional finite element models Parametric insights were accomplished quickly and effectively with the simplest model and processor, but two-dimensional analyses achieved closer absolute measure of the displacement behaviours. Although only static analysis with simple loading and support conditions were presented, it is believed that similar benefits would be found for other loadings and support conditions. Other engineering components and structures may benefit from similarly judged simplification using one- and two-dimensional models to reduce the time and cost of preliminary design.


1999 ◽  
Vol 66 (4) ◽  
pp. 904-912 ◽  
Author(s):  
J. H. Kim ◽  
Y. Y. Kim

This paper deals with the one-dimensional static and dynamic analysis of thin-walled closed beams with general quadrilateral cross sections. The coupled deformations of distortion as well as torsion and warping are investigated in this work. A new approach to determine the functions describing section deformations is proposed. In particular, the present distortion function satisfies all the necessary continuity conditions unlike Vlasov's distortion function. Based on these section deformation functions, a one-dimensional theory dealing with the coupled deformations is presented. The actual numerical work is carried out using two-node C0 finite element formulation. The present one-dimensional results for some static and free-vibration problems are compared with the existing and the plate finite element results.


2011 ◽  
Vol 3 (2) ◽  
pp. 56-63
Author(s):  
Rimantas Belevičius ◽  
Darius Mačiūnas ◽  
Dmitrij Šešok

The aim of the article is to report a technology for the optimization of grillage-type foundations seeking for the least possible reactive forces in the piles for a given number of piles and in the absolute value of the bending moments when connecting beams of the grillage. Mathematically, this seems to be the global optimization problem possessing a large number of local minima points. Both goals can be achieved choosing appropriate pile positions under connecting beams; however, these two problems contradict to each other and lead to diff erent schemes for pile placement. Therefore, we suggest using a compromise objective function (to be minimized) that consists of the largest reactive force arising in all piles and that occurring in the absolute value of the bending moment when connecting beams, both with the given weights. Bending moments are calculated at three points of each beam. The design parameters of the problem are positions of the piles. The feasible space of design parameters is determined by two constraints. First, during the optimization process, piles can move only along connecting beams. Therefore, the two-dimensional grillage is “unfolded” to the one-dimensional construct, and supports are allowed to range through this space freely. Second, the minimum allowable distance between two adjacent piles is introduced due to the specific capacities of a pile driver. Also, due to some considerations into the scheme of pile placement, the designer sometimes may introduce immovable supports (usually at the corners of the grillage) that do not participate in the optimization process and always retain their positions. However, such supports hinder to achieve a global solution to a problem and are not treated in this paper. The initial data for the problem are as follows: a geometrical scheme of the grillage, the given number of piles, a cross-section and material data on connecting beams, the minimum possible distance between adjacent supports and loading data given in the form of concentrated loads or trapezoidal distributed loadings. The results of the solution are the required positions of piles. This solution can serve as a pilot project for more detailed design. The entire optimization problem is solved in two steps. First, the grillage is transformed into the one-dimensional construct and the optimizer decides about a routine solution (i.e. the positions of piles in this construct). Second, backward transformation returns pile positions into the two-dimensional grillage and the “black-box” finite element program returns the corresponding objective function value. On the basis of this value, the optimizer predicts new positions of piles etc. The finite element program idealizes connecting beams as beam elements and piles – as mesh nodes of the finite element with a given boundary conditions in the form of vertical and rotational stiff ness. Since the problem may have several tens of design parameters, the only choice for optimization algorithms is using stochastic optimization algorithms. In our case, we use the original elitist real-number genetic algorithm and launch the program sufficient number of times in order to exclude large scattering of results. Three numerical examples are presented for the optimization of 10-pile grillage: when optimizing purely the largest reactive force, purely the largest in the absolute value of the bending moment and both parameters with equal weights.


Author(s):  
Francisco Marcelo Fernandez

Abstract We obtain accurate eigenvalues of the one-dimensional Schr\"{o}dinger equation with a Hamiltonian of the form $H_{g}=H+g\delta (x)$, where $\delta (x)$ is the Dirac delta function. We show that the well known Rayleigh-Ritz variational method is a suitable approach provided that the basis set takes into account the effect of the Dirac delta on the wavefunction. Present analysis may be suitable for an introductory course on quantum mechanics to illustrate the application of the Rayleigh-Ritz variational method to a problem where the boundary conditions play a relevant role and have to be introduced carefully into the trial function. Besides, the examples are suitable for motivating the students to resort to any computer-algebra software in order to calculate the required integrals and solve the secular equations.


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