Geometric integration applied to moving mesh methods and degenerate Lagrangians

Moving mesh methods (also called r-adaptive methods) are space-adaptive strategies used for the numerical simulation of time-dependent partial differential equations. These methods keep the total number of mesh points fixed during the simulation, but redistribute them over time to follow the areas where a higher mesh point density is required. There are a very limited number of moving mesh methods designed for solving field-theoretic partial differential equations, and the numerical analysis of the resulting schemes is challenging. In this thesis we present two ways to construct r-adaptive variational and multisymplectic integrators for (1+1)-dimensional Lagrangian field theories. The first method uses a variational discretization of the physical equations and the mesh equations are then coupled in a way typical of the existing r-adaptive schemes. The second method treats the mesh points as pseudo-particles and incorporates their dynamics directly into the variational principle. A user-specified adaptation strategy is then enforced through Lagrange multipliers as a constraint on the dynamics of both the physical field and the mesh points. We discuss the advantages and limitations of our methods. The proposed methods are readily applicable to (weakly) non-degenerate field theories---numerical results for the Sine-Gordon equation are presented.

In an attempt to extend our approach to degenerate field theories, in the last part of this thesis we construct higher-order variational integrators for a class of degenerate systems described by Lagrangians that are linear in velocities. We analyze the geometry underlying such systems and develop the appropriate theory for variational integration. Our main observation is that the evolution takes place on the primary constraint and the 'Hamiltonian' equations of motion can be formulated as an index 1 differential-algebraic system. We then proceed to construct variational Runge-Kutta methods and analyze their properties. The general properties of Runge-Kutta methods depend on the 'velocity' part of the Lagrangian. If the 'velocity' part is also linear in the position coordinate, then we show that non-partitioned variational Runge-Kutta methods are equivalent to integration of the corresponding first-order Euler-Lagrange equations, which have the form of a Poisson system with a constant structure matrix, and the classical properties of the Runge-Kutta method are retained. If the 'velocity' part is nonlinear in the position coordinate, we observe a reduction of the order of convergence, which is typical of numerical integration of DAEs. We also apply our methods to several models and present the results of our numerical experiments.

Geometric discretization through primal-dual meshes

This thesis introduces new tools for geometric discretization in computer graphics and computational physics. Our work builds upon the duality between weighted triangulations and power diagrams to provide concise, yet expressive discretization of manifolds and differential operators. Our exposition begins with a review of the construction of power diagrams, followed by novel optimization procedures to fully control the local volume and spatial distribution of power cells. Based on this power diagram framework, we develop a new family of discrete differential operators, an effective stippling algorithm, as well as a new fluid solver for Lagrangian particles. We then turn our attention to applications in geometry processing. We show that orthogonal primal-dual meshes augment the notion of local metric in non-flat discrete surfaces. In particular, we introduce a reduced set of coordinates for the construction of orthogonal primal-dual structures of arbitrary topology, and provide alternative metric characterizations through convex optimizations. We finally leverage these novel theoretical contributions to generate well-centered primal-dual meshes, sphere packing on surfaces, and self-supporting triangulations.

Scheme for unconventional geometric quantum computation in cavity QED

In this paper, we present a scheme for implementing the unconventional geometric two-qubit phase gate with nonzero dynamical phase based on two-channel Raman interaction of two atoms in a cavity. We show that the dynamical phase and the total phase for a cyclic evolution are proportional to the geometric phase in the same cyclic evolution; hence they possess the same geometric features as does the geometric phase. In our scheme, the atomic excited state is adiabatically eliminated, and the operation of the proposed logic gate involves only the metastable states of the atoms; thus the effect of the atomic spontaneous emission can be neglected. The influence of the cavity decay on our scheme is examined. It is found that the relations regarding the dynamical phase, the total phase, and the geometric phase in the ideal situation are still valid in the case of weak cavity decay. Feasibility and the effect of the phase fluctuations of the driving laser fields are also discussed.

A model for energy and morphology of crystalline grain boundaries with arbitrary geometric character

It has been well-established that interfaces in crystalline materials are key players in the mechanics of a variety of mesoscopic processes such as solidification, recrystallization, grain boundary migration, and severe plastic deformation. In particular, interfaces with complex morphologies have been observed to play a crucial role in many micromechanical phenomena such as grain boundary migration, stability, and twinning. Interfaces are a unique type of material defect in that they demonstrate a breadth of behavior and characteristics eluding simplified descriptions. Indeed, modeling the complex and diverse behavior of interfaces is still an active area of research, and to the author's knowledge there are as yet no predictive models for the energy and morphology of interfaces with arbitrary character. The aim of this thesis is to develop a novel model for interface energy and morphology that i) provides accurate results (especially regarding "energy cusp" locations) for interfaces with arbitrary character, ii) depends on a small set of material parameters, and iii) is fast enough to incorporate into large scale simulations.

In the first half of the work, a model for planar, immiscible grain boundary is formulated. By building on the assumption that anisotropic grain boundary energetics are dominated by geometry and crystallography, a construction on lattice density functions (referred to as "covariance") is introduced that provides a geometric measure of the order of an interface. Covariance forms the basis for a fully general model of the energy of a planar interface, and it is demonstrated by comparison with a wide selection of molecular dynamics energy data for FCC and BCC tilt and twist boundaries that the model accurately reproduces the energy landscape using only three material parameters. It is observed that the planar constraint on the model is, in some cases, over-restrictive; this motivates an extension of the model.

In the second half of the work, the theory of faceting in interfaces is developed and applied to the planar interface model for grain boundaries. Building on previous work in mathematics and materials science, an algorithm is formulated that returns the minimal possible energy attainable by relaxation and the corresponding relaxed morphology for a given planar energy model. It is shown that the relaxation significantly improves the energy results of the planar covariance model for FCC and BCC tilt and twist boundaries. The ability of the model to accurately predict faceting patterns is demonstrated by comparison to molecular dynamics energy data and experimental morphological observation for asymmetric tilt grain boundaries. It is also demonstrated that by varying the temperature in the planar covariance model, it is possible to reproduce a priori the experimentally observed effects of temperature on facet formation.

Finally, the range and scope of the covariance and relaxation models, having been demonstrated by means of extensive MD and experimental comparison, future applications and implementations of the model are explored.

Distortion of beam shape by a rotating double-prism wide-angle laser beam scanner

We describe the rigorous results of a wide-angle laser beam scanner, obtained with the help of the vector refraction theory. Using the rigorous results, the distortion of the beam shape is discussed. The distortion to the beam varies with the different relative angles of double prisms. The scanner expands the beam in some directions while it contracts the beam in other directions. According to the conservation of energy, the distribution of the laser intensity is changed as well. (c) 2006 Society of Photo-Optical Instrumentation Engineers.