Radial Basis Function Differential Quadrature Method for the Numerical Solution of Partial Differential Equations

In the numerical solution of partial differential equations (PDEs), there is a need for solving large scale problems. The Radial Basis Function Differential Quadrature (RBFDQ) method and local RBF-DQ method are applied for the solutions of boundary value problems in annular domains governed by the Poisson equation, inhomogeneous biharmonic equation, and the inhomogeneous Cauchy-Navier equations of elasticity. By choosing the collocation points properly, linear systems can be obtained so that the coefficient matrices have block circulant structures. The resulting systems can be efficiently solved using matrix decomposition algorithms (MDAs) and fast Fourier transforms (FFTs). For the local RBFDQ method, the MDAs used are modified to account for the sparsity of the arrays involved in the discretization. An adjusted Fasshauer estimate is used to obtain a good shape parameter value in the applied radial basis functions (RBFs) for the global RBF-DQ method while the leave-one-out cross validation (LOOCV) algorithm is employed for the local RBF-DQ method using a sample of local influence domains. A modification of the kdtree algorithm is used to select the nearest centers for each local domain. In several numerical experiments, it is shown that the proposed algorithms are capable of solving large scale problems while maintaining high accuracy

Computing parametrized solutions for plasmonic nanogap structures

The interaction of electromagnetic waves with metallic nanostructures generates resonant oscillations of the conduction-band electrons at the metal surface. These resonances can lead to large enhancements of the incident field and to the confinement of light to small regions, typically several orders of magnitude smaller than the incident wavelength. The accurate prediction of these resonances entails several challenges. Small geometric variations in the plasmonic structure may lead to large variations in the electromagnetic field responses. Furthermore, the material parameters that characterize the optical behavior of metals at the nanoscale need to be determined experimentally and are consequently subject to measurement errors. It then becomes essential that any predictive tool for the simulation and design of plasmonic structures accounts for fabrication tolerances and measurement uncertainties. In this paper, we develop a reduced order modeling framework that is capable of real-time accurate electromagnetic responses of plasmonic nanogap structures for a wide range of geometry and material parameters. The main ingredients of the proposed method are: (i) the hybridizable discontinuous Galerkin method to numerically solve the equations governing electromagnetic wave propagation in dielectric and metallic media, (ii) a reference domain formulation of the time-harmonic Maxwell's equations to account for geometry variations; and (iii) proper orthogonal decomposition and empirical interpolation techniques to construct an efficient reduced model. To demonstrate effectiveness of the models developed, we analyze geometry sensitivities and explore optimal designs of a 3D periodic annular nanogap structure.Comment: 28 pages, 9 figures, 4 tables, 2 appendice

Multidomain Spectral Method for the Helically Reduced Wave Equation

We consider the 2+1 and 3+1 scalar wave equations reduced via a helical Killing field, respectively referred to as the 2-dimensional and 3-dimensional helically reduced wave equation (HRWE). The HRWE serves as the fundamental model for the mixed-type PDE arising in the periodic standing wave (PSW) approximation to binary inspiral. We present a method for solving the equation based on domain decomposition and spectral approximation. Beyond describing such a numerical method for solving strictly linear HRWE, we also present results for a nonlinear scalar model of binary inspiral. The PSW approximation has already been theoretically and numerically studied in the context of the post-Minkowskian gravitational field, with numerical simulations carried out via the "eigenspectral method." Despite its name, the eigenspectral technique does feature a finite-difference component, and is lower-order accurate. We intend to apply the numerical method described here to the theoretically well-developed post-Minkowski PSW formalism with the twin goals of spectral accuracy and the coordinate flexibility afforded by global spectral interpolation.Comment: 57 pages, 11 figures, uses elsart.cls. Final version includes revisions based on referee reports and has two extra figure

METHOD OF FUNDAMENTAL SOLUTIONS WITH EXTERNAL SOURCE FOR THE EIGENFREQUENCIES OF WAVEGUIDES

ABSTRACT This study adopts a meshless numerical method, the combination of the method of fundamental solutions (MFS) and method of particular solutions (MPS) following the lead of Reutskiy, to determine the eigenfrequencies of four different waveguides, based on the principle of physical response of a system exposed to external source. The response amplitudes to determine the resonant frequencies for the eigenproblems are used. We use the MFS with external source (MFS-ES) and MPS to solve a sequence of inhomogeneous problems for the determination of the eigenfrequencies. This is an alternative to the typical methods of directly solving the homogeneous matrix system to search for the eigenvalues in an eigenproblem. The square, elliptic, concentric annular and eccentric annular waveguides are analyzed to demonstrate the capability and robustness of the present meshless numerical method. In the numerical experiments, the computational results are not sensitive at all to the locations of the external source. Furthermore, the spurious eigenfrequencies will not occur in this boundary-type meshless method which is different from other numerical methods

Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.Comment: Version 3 of the manuscript, Accepted for publication in Journal of the Mechanics and Physics of Solids, http://www.sciencedirect.com/science/article/pii/S002250961630368