H_2 solved by the finite element method

We report on the solution of the Hartree-Fock equations for the ground state of the H_2 molecule using the finite element method. Both the Hartree-Fock and the Poisson equations are solved with this method to an accuracy of 10^-8 using only 26 x 11 grid points in two dimensions. A 41 x 16 grid gives a new Hartree-Fock benchmark to ten-figure accuracy.

Finite element method for the accurate solution of diatomic molecules

We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.

Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.

An Exponentially Convergent Nonpolynomial Finite Element Method for Time-Harmonic Scattering from Polygons

In recent years nonpolynomial finite element methods have received increasing attention for the efficient solution of wave problems. As with their close cousin the method of particular solutions, high efficiency comes from using solutions to the Helmholtz equation as basis functions. We present and analyze such a method for the scattering of two-dimensional scalar waves from a polygonal domain that achieves exponential convergence purely by increasing the number of basis functions in each element. Key ingredients are the use of basis functions that capture the singularities at corners and the representation of the scattered field towards infinity by a combination of fundamental solutions. The solution is obtained by minimizing a least-squares functional, which we discretize in such a way that a matrix least-squares problem is obtained. We give computable exponential bounds on the rate of convergence of the least-squares functional that are in very good agreement with the observed numerical convergence. Challenging numerical examples, including a nonconvex polygon with several corner singularities, and a cavity domain, are solved to around 10 digits of accuracy with a few seconds of CPU time. The examples are implemented concisely with MPSpack, a MATLAB toolbox for wave computations with nonpolynomial basis functions, developed by the authors. A code example is included.

A moving-mesh finite element method and its application to the numerical solution of phase-change problems

A distributed Lagrangian moving-mesh finite element method is applied to problems involving changes of phase. The algorithm uses a distributed conservation principle to determine nodal mesh velocities, which are then used to move the nodes. The nodal values are obtained from an ALE (Arbitrary Lagrangian-Eulerian) equation, which represents a generalization of the original algorithm presented in Applied Numerical Mathematics, 54:450--469 (2005). Having described the details of the generalized algorithm it is validated on two test cases from the original paper and is then applied to one-phase and, for the first time, two-phase Stefan problems in one and two space dimensions, paying particular attention to the implementation of the interface boundary conditions. Results are presented to demonstrate the accuracy and the effectiveness of the method, including comparisons against analytical solutions where available.

A finite element method for nonlinear elliptic problems

We present a Galerkin method with piecewise polynomial continuous elements for fully nonlinear elliptic equations. A key tool is the discretization proposed in Lakkis and Pryer, 2011, allowing us to work directly on the strong form of a linear PDE. An added benefit to making use of this discretization method is that a recovered (finite element) Hessian is a byproduct of the solution process. We build on the linear method and ultimately construct two different methodologies for the solution of second order fully nonlinear PDEs. Benchmark numerical results illustrate the convergence properties of the scheme for some test problems as well as the Monge–Amp`ere equation and the Pucci equation.

A finite element method for second order nonvariational elliptic problems

We propose a numerical method to approximate the solution of second order elliptic problems in nonvariational form. The method is of Galerkin type using conforming finite elements and applied directly to the nonvariational (nondivergence) form of a second order linear elliptic problem. The key tools are an appropriate concept of “finite element Hessian” and a Schur complement approach to solving the resulting linear algebra problem. The method is illustrated with computational experiments on three linear and one quasi-linear PDE, all in nonvariational form.

Numeric simulation of pollutant dispersion by a control-volume based on finite element method

The dispersion of pollutants in the environment is an issue of great interest as it directly affects air quality, mainly in large cities. Experimental and numerical tools have been used to predict the behavior of pollutant species dispersion in the atmosphere. A software has been developed based on the control-volume based on the finite element method in order to obtain two-dimensional simulations of Navier-Stokes equations and heat or mass transportation in regions with obstacles, varying position of the pollutant source. Numeric results of some applications were obtained and, whenever possible, compared with literature results showing satisfactory accordance. Copyright (C) 2010 John Wiley & Sons, Ltd.

NUMERICAL SIMULATION of CONVECTION-DIFFUSION PROBLEMS BY THE CONTROL-VOLUME-BASED FINITE-ELEMENT METHOD

This work presents a numerical study of the tri-dimensional convection-diffusion equation by the control-volume-based on finite-element method using quadratic hexahedral elements. Considering that the equation governing this problem in its main variable may represent several properties, including temperature, turbulent kinetic energy, viscous dissipation rate of the turbulent kinetic energy, specific dissipation rate of the turbulent kinetic energy, or even the concentration of a contaminant in a given medium, among others, the wide applicability of this problem is thus evidenced. Three cases of temperature distributions will be studied specifically in this work, in addition to one case of pollutant dispersion upon analysis of the concentration of a contaminant in a fixed flow point. Some comparisons will be carried out against works found in the open literature, while others will be done according to each phenomenon characteristics.

Modal analysis of anisotropic diffused-channel waveguide by a scalar finite element method

A procedure to model optical diffused-channel waveguides is presented in this work. The dielectric waveguides present anisotropic refractive indexes which are calculated from the proton concentration. The proton concentration inside the channel is calculated by the anisotropic 2D-linear diffusion equation and converted to the refractive indexes using mathematical relations obtained from experimental data, the arbitrary refractive index profile is modeled by a. nodal expansion in the base functions. The TE and TM-like propagation properties (effective index) and the electromagnetic fields for well-annealed proton-exchanged (APE) LiNbO3 waveguides are computed by the finite element method.

Study of stress distribution with finite element method in a root with prefabricated threaded split shaft post - Part I

A finite element analysis was carried out to study the role of prefabricated threaded split shaft post (Flexi-Post) on dentinal stress in pulpless tooth. Three dimensional plane strain model of mesio-distal section of a human maxillary central incisor without restoration was analysed with the MSC/NASTRAN (MacNeal/ Schwendler) general purpose finite analysis program was executed on a microcomputer. The model as discretized into 48.954 axisymmetric finite elements defined by 10.355 nodes. Each element was assigned unique elastic properties to represent the materials modeled. Homogeneity, isotropy and linear elasticity were assume for all material. A simulation of static load of 100N was applied to the incisal edge of the post; vertical. Maximal principal stresses and von Mises equivalent stress were calculated. Using the element analysis model employed in this study, the following can be concluded concerning threaded split shaft post (Flexi-Post): Maximum principal stresses in dentin were located at cervical place and at the post apex. The apical threads of the post not redirecting stresses away from the root.