Group implicit concurrent algorithms in nonlinear structural dynamics

During the 70's and 80's, considerable effort was devoted to developing efficient and reliable time stepping procedures for transient structural analysis. Mathematically, the equations governing this type of problems are generally stiff, i.e., they exhibit a wide spectrum in the linear range. The algorithms best suited to this type of applications are those which accurately integrate the low frequency content of the response without necessitating the resolution of the high frequency modes. This means that the algorithms must be unconditionally stable, which in turn rules out explicit integration. The most exciting possibility in the algorithms development area in recent years has been the advent of parallel computers with multiprocessing capabilities. So, this work is mainly concerned with the development of parallel algorithms in the area of structural dynamics. A primary objective is to devise unconditionally stable and accurate time stepping procedures which lend themselves to an efficient implementation in concurrent machines. Some features of the new computer architecture are summarized. A brief survey of current efforts in the area is presented. A new class of concurrent procedures, or Group Implicit algorithms is introduced and analyzed. The numerical simulation shows that GI algorithms hold considerable promise for application in coarse grain as well as medium grain parallel computers

A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

Preconditioning harmonic unsteady potential flow calculations

This paper considers finite element discretisations of the Helmholtz equation and its generalisation arising from harmonic acoustics perturbations to a non-uniform steady potential flow. A novel elliptic, positive definite preconditioner, with a multigrid implementation, is used to accelerate the iterative convergence of Krylov subspace solvers. Both theory and numerical results show that for a model 1D Helmholtz test problem the preconditioner clusters the discrete system's eigenvalues and lowers its condition number to a level independent of grid resolution. For the 2D Helmholtz equation, grid independent convergence is achieved using a QMR Krylov solver, significantly outperforming the popular SSOR preconditioner. Impressive results are also presented on more complex domains, including an axisymmetric aircraft engine inlet with non-stagnant mean flow and modal boundary conditions

Vectorizable algorithms for adaptive schemes for rapid analysis of SSME flows

An initial study into vectorizable algorithms for use in adaptive schemes for various types of boundary value problems is described. The focus is on two key aspects of adaptive computational methods which are crucial in the use of such methods (for complex flow simulations such as those in the Space Shuttle Main Engine): the adaptive scheme itself and the applicability of element-by-element matrix computations in a vectorizable format for rapid calculations in adaptive mesh procedures