Search results for "Computer Science Applications"
showing 10 items of 3993 documents
Efficient numerical method for simulating static and dynamic properties of superfluid helium
2004
Density functional theory (DFT) offers computationally affordable way of describing static and dynamic properties of superfluid 4He. In general, the DFT models yield single particle-like Schrodinger equations with a nonlinear potential term that accounts for all the many-body interactions. The resulting equations can be solved for small amplitude plane wave excitations in the bulk whereas fully numerical solution must be sought in more complicated cases. In this paper we propose a numerical method that can be used in solving the time-dependent nonlinear Schrodinger equation in both real and imaginary times. The method is based on operator splitting technique where each component operator is…
The MAST-edge centred lumped scheme for the flow simulation in variably saturated heterogeneous porous media
2012
A novel methodology is proposed for the solution of the flow equation in a variably saturated heterogeneous porous medium. The computational domain is descretized using triangular meshes and the governing PDEs are discretized using a lumped in the edge centres numerical technique. The dependent unknown variable of the problem is the piezometric head. A fractional time step methodology is applied for the solution of the original system, solving consecutively a prediction and a correction problem. A scalar potential of the flow field exists and in the prediction step a MArching in Space and Time (MAST) formulation is applied for the sequential solution of the Ordinary Differential Equation of…
Time-harmonic elasticity with controllability and higher-order discretization methods
2008
The time-harmonic solution of the linear elastic wave equation is needed for a variety of applications. The typical procedure for solving the time-harmonic elastic wave equation leads to difficulties solving large-scale indefinite linear systems. To avoid these difficulties, we consider the original time dependent equation with a method based on an exact controllability formulation. The main idea of this approach is to find initial conditions such that after one time-period, the solution and its time derivative coincide with the initial conditions.The wave equation is discretized in the space domain with spectral elements. The degrees of freedom associated with the basis functions are situa…
Solution of time-independent Schrödinger equation by the imaginary time propagation method
2007
Numerical solution of eigenvalues and eigenvectors of large matrices originating from discretization of linear and non-linear Schrodinger equations using the imaginary time propagation (ITP) method is described. Convergence properties and accuracy of 2nd and 4th order operator-splitting methods for the ITP method are studied using numerical examples. The natural convergence of the method is further accelerated with a new dynamic time step adjustment method. The results show that the ITP method has better scaling with respect to matrix size as compared to the implicitly restarted Lanczos method. An efficient parallel implementation of the ITP method for shared memory computers is also demons…
Fictitious Domain Methods for the Numerical Solution of Two-Dimensional Scattering Problems
1998
Fictitious domain methods for the numerical solution of two-dimensional scattering problems are considered. The original exterior boundary value problem is approximated by truncating the unbounded domain and by imposing a nonreflecting boundary condition on the artificial boundary. First-order, second-order, and exact nonreflecting boundary conditions are tested on rectangular and circular boundaries. The finite element discretizations of the corresponding approximate boundary value problems are performed using locally fitted meshes, and the discrete equations are solved with fictitious domain methods. A special finite element method using nonmatching meshes is considered. This method uses …
Implementation Aspects of 3D Lattice-BGK: Boundaries, Accuracy, and a New Fast Relaxation Method
1999
In many realistic fluid-dynamical simulations the specification of the boundary conditions, the error sources, and the number of time steps to reach a steady state are important practical considerations. In this paper we study these issues in the case of the lattice-BGK model. The objective is to present a comprehensive overview of some pitfalls and shortcomings of the lattice-BGK method and to introduce some new ideas useful in practical simulations. We begin with an evaluation of the widely used bounce-back boundary condition in staircase geometries by simulating flow in an inclined tube. It is shown that the bounce-back scheme is first-order accurate in space when the location of the non…
On Ekeland's variational principle in partial metric spaces
2015
In this paper, lower semi-continuous functions are used to extend Ekeland's variational principle to the class of parti al metric spaces. As consequences of our results, we obtain some fixed p oint theorems of Caristi and Clarke types.
Recurrence relations for rational cubic methods I: The Halley method
1990
In this paper we present a system of a priori error bounds for the Halley method in Banach spaces. Our theorem supplies sufficient conditions on the initial point to ensure the convergence of Halley iterates, by means of a system of “recurrence relations”, analogous to those given for the Newton method by Kantorovich, improving previous results by Doring [4]. The error bounds presented are optimal for second degree polynomials. Other rational cubic methods, as the Chebyshev method, will be treated in a subsequent paper.
Classification and retrieval on macroinvertebrate image databases
2011
Aquatic ecosystems are continuously threatened by a growing number of human induced changes. Macroinvertebrate biomonitoring is particularly efficient in pinpointing the cause-effect structure between slow and subtle changes and their detrimental consequences in aquatic ecosystems. The greatest obstacle to implementing efficient biomonitoring is currently the cost-intensive human expert taxonomic identification of samples. While there is evidence that automated recognition techniques can match human taxa identification accuracy at greatly reduced costs, so far the development of automated identification techniques for aquatic organisms has been minimal. In this paper, we focus on advancing …
The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes
2014
Different force fields and approximate density functional theory were applied in order to study the rotamer space of the telomeric G-quadruplex DNA. While some force fields show an erratic behavior when it comes to the reproduction of the higher-order DNA conformer space, OPLS and MMFF implementations are able to reproduce the experimentally known energy order. The stabilizing effect of the AA (anti−anti) versus SA (syn−anti) conformer is analyzed applying mechanical bond strength descriptors (compliance constants). The fact that we observe the correct energy order using appropriate force fields is in contrast with results previously reported, which suggested the general inappropriateness o…