Collocation has become a standard tool for approximation of parameterized systems in the uncertainty quantification (UQ) community. Techniques for least-squares regularization, compressive sampling recovery, and interpolatory reconstruction are becoming standard tools used in a variety of applications. Selection of a collocation mesh is frequently a challenge, but methods that construct geometrically unstructured collocation meshes have shown great potential due to attractive theoretical properties and direct, simple generation and implementation. We investigate properties of these meshes, presenting stability and accuracy results that can be used as guides for generating stochastic collocation grids in multiple dimensions.

We discuss the development, verification, and performance of a GPU accelerated discontinuous Galerkin method for the solutions of two dimensional nonlinear shallow water equations. The shallow water equations are hyperbolic partial differential equations and are widely used in the simulation of tsunami wave propagations. Our algorithms are tailored to take advantage of the single instruction multiple data (SIMD) architecture of graphic processing units. The time integration is accelerated by local time stepping based on a multi-rate Adams-Bashforthscheme. A total variational bounded limiter is adopted for nonlinear stability of the numerical scheme. This limiter is coupled with a mass and momentum conserving positivity preserving limiter for the special treatment of a dry or partially wet element in the triangulation. Accuracy, robustness and performance are demonstrated with the aid of test cases. Furthermore, we developed a unified multi-threading model OCCA. The kernels expressed in OCCA model can be cross-compiled with multi-threading models OpenCL, CUDA, and OpenMP. We compare the performance of the OCCA kernels when cross-compiled with these models.

A weak Galerkin discretization of the boundary value problem of a general anisotropic diffusion problem is studied for preservation of the maximum principle. It is shown that the direct application of the M-matrix theory to the stiffness matrix of the weak Galerkin discretization leads to a strong mesh condition requiring all of the mesh dihedral angles to be strictly acute (a constant-order away from 90 degrees). To avoid this difficulty, a reduced system is considered and shown to satisfy the discrete maximum principle under weaker mesh conditions. The discrete maximum principle is then established for the full weak Galerkin approximation using the relations between the degrees of freedom located on elements and edges. Sufficient mesh conditions for both piecewise constant and general anisotropic diffusion matrices are obtained. These conditions provide a guideline for practical mesh generation for preservation of the maximum principle. Numerical examples are presented.

Applicability of Feynman path integral approach to numerical simulations of quantum dynamics of an electron in real time domain is examined. Coherent quantum dynamics is demonstrated with one dimensional test cases (quantum dot models) and performance of the Trotter kernel as compared with the exact kernels is tested. Also, a novel approach for finding the ground state and other stationary sates is presented. This is based on the incoherent propagation in real time. For both approaches the Monte Carlo grid and sampling are tested and compared with regular grids and sampling. We asses the numerical prerequisites for all of the above.

This paper presents a parallel algorithm for finding the smallest eigenvalue of a family of Hankel matrices that are ill-conditioned. Such matrices arise in random matrix theory and require the use of extremely high precision arithmetic. Surprisingly, we find that a group of commonly-used approaches that are designed for high efficiency are actually less efficient than a direct approach for this class of matrices. We then develop a parallel implementation of the algorithm that takes into account the unusually high cost of individual arithmetic operations. Our approach combines message passing and shared memory, achieving near-perfect scalability and high tolerance for network latency. We are thus able to find solutions for much larger matrices than previously possible, with the potential for extending this work to systems with greater levels of parallelism. The contributions of this work are in three areas: determination that a direct algorithm based on the secant method is more effective when extreme fixed-point precision is required than are the algorithms more typically used in parallel floating-point computations; the particular mix of optimizations required for extreme precision large matrix operations on a modern multi-core cluster, and the numerical results themselves.

Numerical atomic orbitals have been successfully used in molecular simulations as a basis set, which provides a nature, physical description of the electronic states and is suitable for 𝒪(N) calculations based on the strictly localized property. This paper presents a numerical analysis for some simplified atomic orbitals, with polynomial-type and confined Hydrogen-like radial basis functions respectively. We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.

We consider the dynamics of the director in a nematic liquid crystal when under the influence of an applied electric field. Using an energy variational approach we derive a dynamic model for the director including both dissipative and inertial forces.

A numerical scheme for the model is proposed by extending a scheme for a related variational wave equation. Numerical experiments are performed studying the realignment of the director field when applying a voltage difference over the liquid crystal cell. In particular, we study how the relative strength of dissipative versus inertial forces influence the time scales of the transition between the initial configuration and the electrostatic equilibrium state.

The Teter, Payne, and Allan “preconditioning” function plays a significant role in planewave DFT calculations. This function is often called the TPA preconditioner. We present a detailed study of this “preconditioning” function. We develop a general formula that can readily generate a class of “preconditioning” functions. These functions have higher order approximation accuracy and fulfill the two essential “preconditioning” purposes as required in planewave DFT calculations. Our general class of functions are expected to have applications in other areas.

In this paper, we compute a phase field (diffuse interface) model of Cahn-Hilliard type for moving contact line problems governing the motion of isothermal multiphase incompressible fluids. The generalized Navier boundary condition proposed by Qian et al. [1] is adopted here. We discretize model equations using a continuous finite element method in space and a modified midpoint scheme in time. We apply a penalty formulation to the continuity equation which may increase the stability in the pressure variable. Two kinds of immiscible fluids in a pipe and droplet displacement with a moving contact line under the effect of pressure driven shear flow are studied using a relatively coarse grid. We also derive the discrete energy law for the droplet displacement case, which is slightly different due to the boundary conditions. The accuracy and stability of the scheme are validated by examples, results and estimate order.

We propose a new semi-implicit level set approach to a class of curvature dependent flows. The method generalizes a recent algorithm proposed for the motion by mean curvature where the interface is updated by solving the Rudin-Osher-Fatemi (ROF) model for image regularization. Our proposal is general enough so that one can easily extend and apply the method to other curvature dependent motions. Since the derivation is based on a semi-implicit time discretization, this suggests that the numerical scheme is stable even using a time-step significantly larger than that of the corresponding explicit method. As an interesting application of the numerical approach, we propose a new variational approach for extracting limit cycles in dynamical systems. The resulting algorithm can automatically detect multiple limit cycles staying inside the initial guess with no condition imposed on the number nor the location of the limit cycles. Further, we also propose in this work an Eulerian approach based on the level set method to test if the limit cycles are stable or unstable.

Discontinuous Galerkin (DG) and matrix-free finite element methods with a novel projective pressure estimation are combined to enable the numerical modeling of magma dynamics in 2D and 3D using the library deal.II. The physical model is an advection-reaction type system consisting of two hyperbolic equations to evolve porosity and soluble mineral abundance at local chemical equilibrium and one elliptic equation to recover global pressure. A combination of a discontinuous Galerkin method for the advection equations and a finite element method for the elliptic equation provide a robust and efficient solution to the channel regime problems of the physical system in 3D. A projective and adaptively applied pressure estimation is employed to significantly reduce the computational wall time without impacting the overall physical reliability in the modeling of important features of melt segregation, such as melt channel bifurcation in 2D and 3D time dependent simulations.

We define and investigate, via numerical analysis, a one dimensional toy-model of a cloud chamber. An energetic quantum particle, whose initial state is a superposition of two identical wave packets with opposite average momentum, interacts during its evolution and exchanges (small amounts of) energy with an array of localized spins. Triggered by the interaction with the environment, the initial superposition state turns into an incoherent sum of two states describing the following situation: or the particle is going to the left and a large number of spins on the left side changed their states, or the same is happening on the right side. This evolution is reminiscent of what happens in a cloud chamber where a quantum particle, emitted as a spherical wave by a radioactive source, marks its passage inside a supersaturated vapour-chamber in the form of a sequence of small liquid bubbles arranging themselves around a possible classical trajectory of the particle.