Modified quaternion Newton methods

We revisit the quaternion Newton method for computing roots of a class of quaternion valued functions and propose modified algorithms for finding multiple roots of simple polynomials. We illustrate the performance of these new methods by presenting several numerical experiments.The research was partially supported by the Research Centre of Mathematics of the University of Minho with the Portuguese Funds from the " Fundcao para a Ciencia e a Tecnologia", through the Project PEstOE/ MAT/ UI0013/ 2014

On the numerical integration of motion for rigid polyatomics: The modified quaternion approach

A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach is based on a formulation of the quaternion dynamics with constraints. This allows to resolve the rigidity problem rigorously using constraint forces. It is shown that the procedure for preservation of molecular rigidity can be realized particularly simply within the Verlet algorithm in velocity form. We demonstrate that the presented method leads to an improved numerical stability with respect to the usual quaternion rescaling scheme and it is roughly as good as the cumbersome atomic-constraint technique.Comment: 14 pages, 2 figure

Methods for suspensions of passive and active filaments

Flexible filaments and fibres are essential components of important complex fluids that appear in many biological and industrial settings. Direct simulations of these systems that capture the motion and deformation of many immersed filaments in suspension remain a formidable computational challenge due to the complex, coupled fluid--structure interactions of all filaments, the numerical stiffness associated with filament bending, and the various constraints that must be maintained as the filaments deform. In this paper, we address these challenges by describing filament kinematics using quaternions to resolve both bending and twisting, applying implicit time-integration to alleviate numerical stiffness, and using quasi-Newton methods to obtain solutions to the resulting system of nonlinear equations. In particular, we employ geometric time integration to ensure that the quaternions remain unit as the filaments move. We also show that our framework can be used with a variety of models and methods, including matrix-free fast methods, that resolve low Reynolds number hydrodynamic interactions. We provide a series of tests and example simulations to demonstrate the performance and possible applications of our method. Finally, we provide a link to a MATLAB/Octave implementation of our framework that can be used to learn more about our approach and as a tool for filament simulation

Towards local-global compatibility for Hilbert modular forms of low weight

We prove some new cases of local--global compatibility for the Galois representations associated to Hilbert modular forms of low weight (that is, partial weight one).Comment: 14 page

Increasing the number of fibered faces of arithmetic hyperbolic 3-manifolds

We exhibit a closed hyperbolic 3-manifold which satisfies a very strong form of Thurston's Virtual Fibration Conjecture. In particular, this manifold has finite covers which fiber over the circle in arbitrarily many ways. More precisely, it has a tower of finite covers where the number of fibered faces of the Thurston norm ball goes to infinity, in fact faster than any power of the logarithm of the degree of the cover, and we give a more precise quantitative lower bound. The example manifold M is arithmetic, and the proof uses detailed number-theoretic information, at the level of the Hecke eigenvalues, to drive a geometric argument based on Fried's dynamical characterization of the fibered faces. The origin of the basic fibration of M over the circle is the modular elliptic curve E=X_0(49), which admits multiplication by the ring of integers of Q[sqrt(-7)]. We first base change the holomorphic differential on E to a cusp form on GL(2) over K=Q[sqrt(-3)], and then transfer over to a quaternion algebra D/K ramified only at the primes above 7; the fundamental group of M is a quotient of the principal congruence subgroup of level 7 of the multiplicative group of a maximal order of D. To analyze the topological properties of M, we use a new practical method for computing the Thurston norm, which is of independent interest. We also give a non-compact finite-volume hyperbolic 3-manifold with the same properties by using a direct topological argument.Comment: 42 pages, 7 figures; V2: minor improvements, to appear in Amer. J. Mat

Computing Hilbert Class Polynomials

We present and analyze two algorithms for computing the Hilbert class polynomial $H_D$ . The first is a p-adic lifting algorithm for inert primes p in the order of discriminant D < 0. The second is an improved Chinese remainder algorithm which uses the class group action on CM-curves over finite fields. Our run time analysis gives tighter bounds for the complexity of all known algorithms for computing $H_D$, and we show that all methods have comparable run times

A symplectic method for rigid-body molecular simulation

This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/107/7/10.1063/1.474596.Rigid-body molecular dynamics simulations typically are performed in a quaternion representation. The nonseparable form of the Hamiltonian in quaternions prevents the use of a standard leapfrog (Verlet) integrator, so nonsymplectic Runge–Kutta, multistep, or extrapolation methods are generally used. This is unfortunate since symplectic methods like Verlet exhibit superior energy conservation in long-time integrations. In this article, we describe an alternative method, which we call RSHAKE (for rotation-SHAKE), in which the entire rotation matrix is evolved (using the scheme of McLachlan and Scovel [J. Nonlin. Sci. 16 233 (1995)]) in tandem with the particle positions. We employ a fast approximate Newton solver to preserve the orthogonality of the rotation matrix. We test our method on a system of soft-sphere dipoles and compare with quaternion evolution using a 4th-order predictor–corrector integrator. Although the short-time error of the quaternion algorithm is smaller for fixed time step than that for RSHAKE, the quaternion scheme exhibits an energy drift which is not observed in simulations with RSHAKE, hence a fixed energy tolerance can be achieved by using a larger time step. The superiority of RSHAKE increases with system size

Bayesian Pose Graph Optimization via Bingham Distributions and Tempered Geodesic MCMC

We introduce Tempered Geodesic Markov Chain Monte Carlo (TG-MCMC) algorithm for initializing pose graph optimization problems, arising in various scenarios such as SFM (structure from motion) or SLAM (simultaneous localization and mapping). TG-MCMC is first of its kind as it unites asymptotically global non-convex optimization on the spherical manifold of quaternions with posterior sampling, in order to provide both reliable initial poses and uncertainty estimates that are informative about the quality of individual solutions. We devise rigorous theoretical convergence guarantees for our method and extensively evaluate it on synthetic and real benchmark datasets. Besides its elegance in formulation and theory, we show that our method is robust to missing data, noise and the estimated uncertainties capture intuitive properties of the data.Comment: Published at NeurIPS 2018, 25 pages with supplement