Carbon suboxide: the vibrational dependence of the v7 bending potential function

Data on the vibrational energy levels and rotational constants of carbon suboxide for the low-wavenumber bending mode ν7 are reviewed, in the ground-state manifold, and in the ν2-, ν3-, ν4-, and ν2 + ν4-state manifolds. Following the procedure developed by Duckett, Mills, and Robiette [J. Mol. Spectrosc. 63, 249 (1976)] the data have been inverted to give the effective bending potential in ν7 for each of these five states. Values are obtained for various other parameters in the effective vibration-rotation Hamiltonian. The potential and rotational constants in ν2 + ν4 are given to a close approximation by linear extrapolation from the ground state through the ν2 and ν4 states.

Integrating control systems defined on the frame bundles of the space forms

This paper considers left-invariant control systems defined on the orthonormal frame bundles of simply connected manifolds of constant sectional curvature, namely the space forms Euclidean space E-3, the sphere S-3 and Hyperboloid H-3 with the corresponding frame bundles equal to the Euclidean group of motions SE(3), the rotation group SO(4) and the Lorentz group SO(1, 3). Orthonormal frame bundles of space forms coincide with their isometry groups and therefore the focus shifts to left-invariant control systems defined on Lie groups. In this paper a method for integrating these systems is given where the controls are time-independent. In the Euclidean case the elements of the Lie algebra se(3) are often referred to as twists. For constant twist motions, the corresponding curves g(t) is an element of SE(3) are known as screw motions, given in closed form by using the well known Rodrigues' formula. However, this formula is only applicable to the Euclidean case. This paper gives a method for computing the non-Euclidean screw motions in closed form. This involves decoupling the system into two lower dimensional systems using the double cover properties of Lie groups, then the lower dimensional systems are solved explicitly in closed form.

Studying reactive processes with classical dynamics: rebinding dynamics in MbNO

A new surface-crossing algorithm suitable for describing bond-breaking and bond-forming processes in molecular dynamics simulations is presented. The method is formulated for two intersecting potential energy manifolds which dissociate to different adiabatic states. During simulations, crossings are detected by monitoring an energy criterion. If fulfilled, the two manifolds are mixed over a finite number of time steps, after which the system is propagated on the second adiabat and the crossing is carried out with probability one. The algorithm is extensively tested (almost 0.5 mu s of total simulation time) for the rebinding of NO to myoglobin. The unbound surface ((FeNO)-N-...) is represented using a standard force field, whereas the bound surface (Fe-NO) is described by an ab initio potential energy surface. The rebinding is found to be nonexponential in time, in agreement with experimental studies, and can be described using two time constants. Depending on the asymptotic energy separation between the manifolds, the short rebinding timescale is between 1 and 9 ps, whereas the longer timescale is about an order of magnitude larger. NO molecules which do not rebind within 1 ns are typically found in the Xenon-4 pocket, indicating the high affinity of NO to this region in the protein.

Integrable quadratic Hamiltonians on the Euclidean group of motions

In this paper, we discuss the problem of globally computing sub-Riemannian curves on the Euclidean group of motions SE(3). In particular, we derive a global result for special sub-Riemannian curves whose Hamiltonian satisfies a particular condition. In this paper, sub-Riemannian curves are defined in the context of a constrained optimal control problem. The maximum principle is then applied to this problem to yield an appropriate left-invariant quadratic Hamiltonian. A number of integrable quadratic Hamiltonians are identified. We then proceed to derive convenient expressions for sub-Riemannian curves in SE(3) that correspond to particular extremal curves. These equations are then used to compute sub-Riemannian curves that could potentially be used for motion planning of underwater vehicles.

Spectral asymmetry of the massless Dirac operator on a 3-torus

Consider the massless Dirac operator on a 3-torus equipped with Euclidean metric and standard spin structure. It is known that the eigenvalues can be calculated explicitly: the spectrum is symmetric about zero and zero itself is a double eigenvalue. The aim of the paper is to develop a perturbation theory for the eigenvalue with smallest modulus with respect to perturbations of the metric. Here the application of perturbation techniques is hindered by the fact that eigenvalues of the massless Dirac operator have even multiplicity, which is a consequence of this operator commuting with the antilinear operator of charge conjugation (a peculiar feature of dimension 3). We derive an asymptotic formula for the eigenvalue with smallest modulus for arbitrary perturbations of the metric and present two particular families of Riemannian metrics for which the eigenvalue with smallest modulus can be evaluated explicitly. We also establish a relation between our asymptotic formula and the eta invariant.

Towards a general theory of extremes for observables of chaotic dynamical systems

In this paper we provide a connection between the geometrical properties of the attractor of a chaotic dynamical system and the distribution of extreme values. We show that the extremes of so-called physical observables are distributed according to the classical generalised Pareto distribution and derive explicit expressions for the scaling and the shape parameter. In particular, we derive that the shape parameter does not depend on the cho- sen observables, but only on the partial dimensions of the invariant measure on the stable, unstable, and neutral manifolds. The shape parameter is negative and is close to zero when high-dimensional systems are considered. This result agrees with what was derived recently using the generalized extreme value approach. Combining the results obtained using such physical observables and the properties of the extremes of distance observables, it is possible to derive estimates of the partial dimensions of the attractor along the stable and the unstable directions of the flow. Moreover, by writing the shape parameter in terms of moments of the extremes of the considered observable and by using linear response theory, we relate the sensitivity to perturbations of the shape parameter to the sensitivity of the moments, of the partial dimensions, and of the Kaplan–Yorke dimension of the attractor. Preliminary numer- ical investigations provide encouraging results on the applicability of the theory presented here. The results presented here do not apply for all combinations of Axiom A systems and observables, but the breakdown seems to be related to very special geometrical configurations.

Sparse density estimation on the multinomial manifold

A new sparse kernel density estimator is introduced based on the minimum integrated square error criterion for the finite mixture model. Since the constraint on the mixing coefficients of the finite mixture model is on the multinomial manifold, we use the well-known Riemannian trust-region (RTR) algorithm for solving this problem. The first- and second-order Riemannian geometry of the multinomial manifold are derived and utilized in the RTR algorithm. Numerical examples are employed to demonstrate that the proposed approach is effective in constructing sparse kernel density estimators with an accuracy competitive with those of existing kernel density estimators.

Simple piecewise geodesic interpolation of simple and Jordan curves with applications

We explicitly construct simple, piecewise minimizing geodesic, arbitrarily fine interpolation of simple and Jordan curves on a Riemannian manifold. In particular, a finite sequence of partition points can be specified in advance to be included in our construction. Then we present two applications of our main results: the generalized Green’s theorem and the uniqueness of signature for planar Jordan curves with finite p -variation for 1⩽p<2.

Heterogeneous tensor decomposition for clustering via manifold optimization

Tensor clustering is an important tool that exploits intrinsically rich structures in real-world multiarray or Tensor datasets. Often in dealing with those datasets, standard practice is to use subspace clustering that is based on vectorizing multiarray data. However, vectorization of tensorial data does not exploit complete structure information. In this paper, we propose a subspace clustering algorithm without adopting any vectorization process. Our approach is based on a novel heterogeneous Tucker decomposition model taking into account cluster membership information. We propose a new clustering algorithm that alternates between different modes of the proposed heterogeneous tensor model. All but the last mode have closed-form updates. Updating the last mode reduces to optimizing over the multinomial manifold for which we investigate second order Riemannian geometry and propose a trust-region algorithm. Numerical experiments show that our proposed algorithm compete effectively with state-of-the-art clustering algorithms that are based on tensor factorization.

Sparse density estimation on multinomial manifold combining local component analysis

A new sparse kernel density estimator is introduced based on the minimum integrated square error criterion combining local component analysis for the finite mixture model. We start with a Parzen window estimator which has the Gaussian kernels with a common covariance matrix, the local component analysis is initially applied to find the covariance matrix using expectation maximization algorithm. Since the constraint on the mixing coefficients of a finite mixture model is on the multinomial manifold, we then use the well-known Riemannian trust-region algorithm to find the set of sparse mixing coefficients. The first and second order Riemannian geometry of the multinomial manifold are utilized in the Riemannian trust-region algorithm. Numerical examples are employed to demonstrate that the proposed approach is effective in constructing sparse kernel density estimators with competitive accuracy to existing kernel density estimators.

ON INTEGRABLE CODIMENSION ONE ANOSOV ACTIONS OF R(k)

In this paper, we consider codimension one Anosov actions of R(k), k >= 1, on closed connected orientable manifolds of dimension n vertical bar k with n >= 3. We show that the fundamental group of the ambient manifold is solvable if and only if the weak foliation of codimension one is transversely affine. We also study the situation where one 1-parameter subgroup of R(k) admits a cross-section, and compare this to the case where the whole action is transverse to a fibration over a manifold of dimension n. As a byproduct, generalizing a Theorem by Ghys in the case k = 1, we show that, under some assumptions about the smoothness of the sub-bundle E(ss) circle plus E(uu), and in the case where the action preserves the volume, it is topologically equivalent to a suspension of a linear Anosov action of Z(k) on T(n).

Total absolute horospherical curvature of submanifolds in hyperbolic space

We study the horospherical geometry of submanifolds in hyperbolic space. The main result is a formula for the total absolute horospherical curvature of M, which implies, for the horospherical geometry, the analogues of classical inequalities of the Euclidean Geometry. We prove the horospherical Chern-Lashof inequality for surfaces in 3-space and the horospherical Fenchel and Fary-Milnor`s theorems.

Horo-tight spheres in hyperbolic space

We study horo-tight immersions of manifolds into hyperbolic spaces. The main result gives several characterizations of horo-tightness of spheres, answering a question proposed by Cecil and Ryan. For instance, we prove that a sphere is horo-tight if and only if it is tight in the hyperbolic sense. For codimension bigger than one, it follows that horo-tight spheres in hyperbolic space are metric spheres. We also prove that horo-tight hyperspheres are characterized by the property that both of its total absolute horospherical curvatures attend their minimum value. We also introduce the notion of weak horo-tightness: an immersion is weak horo-tight if only one of its total absolute curvature attends its minimum. We prove a characterization theorem for weak horo-tight hyperspheres.

TRANSITIVE CIRCLE EXCHANGE TRANSFORMATIONS WITH FLIPS

We study the existence of transit we exchange transformations with flips defined on the unit circle S(1). We provide a complete answer to the question of whether there exists a transitive exchange transformation of S(1) defined on a subintervals and having f flips.

Lower semicontinuity of attractors for non-autonomous dynamical systems

This paper is concerned with the lower semicontinuity of attractors for semilinear non-autonomous differential equations in Banach spaces. We require the unperturbed attractor to be given as the union of unstable manifolds of time-dependent hyperbolic solutions, generalizing previous results valid only for gradient-like systems in which the hyperbolic solutions are equilibria. The tools employed are a study of the continuity of the local unstable manifolds of the hyperbolic solutions and results on the continuity of the exponential dichotomy of the linearization around each of these solutions.