A Fourier spectral-discontinuous Galerkin method for time-dependent 3-D Schrödinger–Poisson equations with discontinuous potentials

In this paper, we propose a high order Fourier spectral-discontinuous Galerkin method for time-dependent Schrödinger–Poisson equations in 3-D spaces. The Fourier spectral Galerkin method is used for the two periodic transverse directions and a high order discontinuous Galerkin method for the longitudinal propagation direction. Such a combination results in a diagonal form for the differential operators along the transverse directions and a flexible method to handle the discontinuous potentials present in quantum heterojunction and supperlattice structures. As the derivative matrices are required for various time integration schemes such as the exponential time differencing and Crank Nicholson methods, explicit derivative matrices of the discontinuous Galerkin method of various orders are derived. Numerical results, using the proposed method with various time integration schemes, are provided to validate the method.     

Runge-kutta schemes for Hamiltonian systems

We study the application of Runge-Kutta schemes to Hamiltonian systems of ordinary differential equations. We investigate which schemes possess the canonical property of the Hamiltonian flow. We also consider the issue of exact conservation in the time-discretization of the continuous invariants of motion.     

Geometric methods for construction of quantum gates

The applications of geometric control theory methods on Lie groups and homogeneous spaces to the theory of quantum computations are investigated. These methods are shown to be very useful for the problem of constructing a universal set of gates for quantum computations: the well-known result that the set of all one-bit gates together with almost any one two-bit gate is universal is considered from the control theory viewpoint. Differential geometric structures such as the principal bundle for the canonical vector bundle on a complex Grassmann manifold, the canonical connection form on this bundle, the canonical symplectic form on a complex Grassmann manifold, and the corresponding dynamical systems are investigated. The Grassmann manifold is considered as an orbit of the co-adjoint action, and the symplectic form is described as the restriction of the canonical Poisson structure on a Lie coalgebra. The holonomy of the connection on the principal bundle over the Grassmannian and its relation with the Berry phase is considered and investigated for the trajectories of Hamiltonian dynamical systems. __________ Translated from Sovremennaya Matematika i Ee Prilozheniya (Contemporary Mathematics and Its Applications), Vol. 44, Quantum Computing, 2007.     

Two Novel Classes of Arbitrary High-Order Structure-Preserving Algorithms for Canonical Hamiltonian Systems

In this paper, we systematically construct two classes of structure-preserving schemes with arbitrary order of accuracy for canonical Hamiltonian systems. The one class is the symplectic scheme, which contains two new families of parameterized symplectic schemes that are derived by basing on the generating function method and the symmetric composition method, respectively. Each member in these schemes is symplectic for any fixed parameter. A more general form of generating functions is introduced, which generalizes the three classical generating functions that are widely used to construct symplectic algorithms. The other class is a novel family of energy and quadratic invariants preserving schemes, which is devised by adjusting the parameter in parameterized symplectic schemes to guarantee energy conservation at each time step. The existence of the solutions of these schemes is verified. Numerical experiments demonstrate the theoretical analysis and conservation of the proposed schemes.     

Poisson Difference Schemes for Hamiltonian Systems on Poisson Manifolds

In this paper a systematical method for the construction of Poisson difference schemes with arbitrary order of accuracy for Hamiltonian systems on Poisson manifolds is considered. The transition of such difference schemes from one time-step to the next is a Poisson map. In addition, these schemes preserve all Casimir functions and, under certain conditions, quadratic first integrals of the original Hamiltonian systems. Especially, the arbitrary order centered schemes preserve all Casimir functions and all quadratic first integrals of the original Hamiltonian systems.     

A weak‐derivative form for linear hyperbolic systems

Difference schemes for linear hyperbolic systems are considered. As a main result, a weak derivative form (WDF) of the governing equations is derived, which is also valid near flow discontinuities. The occurrence of one‐sided derivatives in the WDF structure indicated how to difference near discontinuities. When first‐order differencing is applied to the WDF result, the (linearly identical) schemes by Godunov, Roe, and Steger‐Warming are reproduced. The extension to nonlinear systems is via a local linearization. Choosing Roe's averaging reduces the WDF algorithm to Roe's scheme, whereas other nonlinear WDF schemes are possible. The suitability of various kinds of averaging is numerically investigated. For weak shocks a surprising lack of sensitivity of the method to a particular averaging is exhibited. However, for strong shocks and where the ordinary arithmetic average is used, a slightly more pronounced difference in performance exists between Roe's scheme and WDF. © 2004 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2004     

Quasi-morphismes et invariant de Calabi

In this paper, we give two elementary constructions of homogeneous quasi-morphisms defined on the group of Hamiltonian diffeomorphisms of certain closed connected symplectic manifolds (or on its universal cover). The first quasi-morphism, denoted by CalS, is defined on the group of Hamiltonian diffeomorphisms of a closed oriented surface S of genus greater than 1. This construction is motivated by a question of M. Entov and L. Polterovich [M. Entov, L. Polterovich, Calabi quasimorphism and quantum homology, Int. Math. Res. Not. 30 (2003) 1635-1676]. If U⊂S is a disk or an annulus, the restriction of CalS to the subgroup of diffeomorphisms which are the time one map of a Hamiltonian isotopy in U equals Calabi's homomorphism. The second quasi-morphism is defined on the universal cover of the group of Hamiltonian diffeomorphisms of a symplectic manifold for which the cohomology class of the symplectic form is a multiple of the first Chern class.     

Construction of Canonical Difference Schemes for Hamiltonian Formalism via Generating Functions

This paper discusses the relationship between canonical maps and generating functions and gives the general Hamilton-Jacobi theory for time-independent Hamiltonian systems. Based on this theory, the general method — the generating function method — of the construction of difference schemes for Hamiltonian systems is considered. The transition of such difference schemes from one time-step to the next is canonical. So they are called the canonical difference schemes. The well known Euler centered scheme is a canonical difference scheme. Its higher order canonical generalisations and other families of canonical difference schemes are given. The construction method proposed in the paper is also applicable to time-dependent Hamiltonian systems.     

Symplectic integration of Hamiltonian wave equations

Summary The numerical integration of a wide class of Hamiltonian partial differential equations by standard symplectic schemes is discussed, with a consistent, Hamiltonian approach. We discretize the Hamiltonian and the Poisson structure separately, then form the the resulting ODE's. The stability, accuracy, and dispersion of different explicit splitting methods are analyzed, and we give the circumstances under which the best results can be obtained; in particular, when the Hamiltonian can be split into linear and nonlinear terms. Many different treatments and examples are compared.     

Nonlinear continuous integrable Hamiltonian couplings

Based on a kind of special non-semisimple Lie algebras, a scheme is presented for constructing nonlinear continuous integrable couplings. Variational identities over the corresponding loop algebras are used to furnish Hamiltonian structures for the resulting continuous integrable couplings. The application of the scheme is illustrated by an example of nonlinear continuous integrable Hamiltonian couplings of the AKNS hierarchy of soliton equations.     

Geometric numerical schemes for the KdV equation

Geometric discretizations that preserve certain Hamiltonian structures at the discrete level has been proven to enhance the accuracy of numerical schemes. In particular, numerous symplectic and multi-symplectic schemes have been proposed to solve numerically the celebrated Korteweg-de Vries equation. In this work, we show that geometrical schemes are as much robust and accurate as Fourier-type pseudospectral methods for computing the long-time KdV dynamics, and thus more suitable to model complex nonlinear wave phenomena.     

Time integration and discrete Hamiltonian systems

Summary This paper develops a formalism for the design of conserving time-integration schemes for Hamiltonian systems with symmetry. The main result is that, through the introduction of a discrete directional derivative, implicit second-order conserving schemes can be constructed for general systems which preserve the Hamiltonian along with a certain class of other first integrals arising from affine symmetries. Discrete Hamiltonian systems are introduced as formal abstractions of conserving schemes and are analyzed within the context of discrete dynamical systems; in particular, various symmetry and stability properties are investigated. This paper is dedicated to the memory of Juan C. Simo This paper was solicited by the editors to be part of a volume dedicated to the memory of Juan C. Simo.     

The rate of error growth in Hamiltonian-conserving integrators

In this note, we consider numerical methods for a class of Hamiltonian systems that preserve the Hamiltonian. We show that the rate of growth of error is at most linear in time when such methods are applied to problems with period uniquely determined by the value of the Hamiltonian. This contrasts to generic numerical schemes, for which the rate of error growth is superlinear. Asymptotically, the rate of error growth for symplectic schemes is also linear. Hence, Hamiltonian-conserving schemes are competitive with symplectic schemes in this respect. The theory is illustrated with a computation performed on Kepler's problem for the interaction of two bodies.     

Remarks on some inequalities of A. M. Fink

Hyperbolic systems of conservation laws augumented with an entropy inequality are studied. It is shown that such systems can be written in a (quasilinear) skew-selfadjoint form. Centered differencing of such a form under the smooth regime ends up with a systematic recipe for constructing quasiconservative schemes where the global entropy conservation is recovered. Employing the above formulation in bounded regions under the nonsmooth regime as well, a local entropy decay estimate is also concluded. Examples of the shallow-water and the full gasdynamics equations are explicitly treated.     

Stability Analysis and Application of the Exponential Time Differencing Schemes

Exponential time differencing schemes are time integration methods that can be efficiently combined with spatial spectral approximations to provide very high resolution to the smooth solutions of some linear and nonlinear partial differential equations. We study in this paper the stability properties of some exponential time differencing schemes. We also present their application to the numerical solution of the scalar Allen-Cahn equation in two and three dimensional spaces.     

Spectrum and states of the bcs hamiltonian in a finite domain. I. Spectrum

The BCS Hamiltonian in a finite cube with periodic boundary condition is considered. The special subspace of pairs of particles with opposite momenta and spin is introduced. It is proved that, in this subspace, the spectrum of the BCS Hamiltonian is defined exactly for one pair, and for n pairs the spectrum is defined through the eigenvalues of one pair and a term that tends to zero as the volume of the cube tends to infinity. On the subspace of pairs, the BCS Hamiltonian can be represented as a sum of two operators. One of them describes the spectra of noninteracting pairs and the other one describes the interaction between pairs that tends to zero as the volume of the cube tends to infinity. It is proved that, on the subspace of pairs, as the volume of the cube tends to infinity, the BCS Hamiltonian tends to the approximating Hamiltonian, which is a quadratic form with respect to the operators of creation and annihilation.     

Notes on a finite differencing scheme for the dispersion equation

Finite difference techniques applied to atmospheric dispersion problems often encounter time step limitations due to the variance in the characteristic length scales (horizontal to vertical) of both the field variables and the computational region. Methods to maximize the integration time step are explored and techniques are described which ensure numerical accuracy and stability of these optimized time step techniques.

To circumvent time step limitations arising from consideration of the vertical diffusion term in the dispersion equation, a column implicitization technique is suggested which, through correction terms added to the differencing equation to compensate for truncation errors, provides an efficient and economical atmospheric dispersion solver which is insensitive to the common time step limitations of explicit schemes when large aspect ratio computational volumes are required. Further, it is shown that a relaxed stability criteria proposed by Leonard and Clancy for explicit differencing of the horizontal terms in the dispersion equation, presents a further saving in computational time provided correction terms to the differencing equation are included to eliminate phase and amplitude errors resulting from the larger time steps employed.     

Volume-preserving algorithms for source-free dynamical systems

Summary. In this paper, we first expound why the volume-preserving algorithms are proper for numerically solving source-free systems and then prove all the conventional methods are not volume-preserving. Secondly, we give a general method of constructing volume-preserving difference schemes for source-free systems on the basis of decomposing a source-free vector field as a finite sum of essentially 2-dimensional Hamiltonian fields and of composing the corresponding essentially symplectic schemes into a volume-preserving one. Lastly, we make some special discussions for so-called separable source-free systems for which arbitrarily high order explicit revertible volume-preserving schemes can be constructed. Received March 22, 1994 / Revised version received January 25, 1995