Holger Waalkens

Direct construction of a dividing surface of minimal flux for multi-degree-of-freedom systems that cannot be recrossed

The fundamental assumption of transition state theory is the existence of a dividing surface having the property that trajectories originating in reactants (resp. products) must cross the surface only once and then proceed to products (resp. reactants). Recently it has been shown (Wiggins et al (2001) Phys. Rev. Lett. 86 5478; Uzer et al (2002) Nonlinearity 15 957) how to construct a dividing surface in phase space for Hamiltonian systems with an arbitrary (finite) number of degrees of freedom having the property that trajectories only cross once locally. In this letter we provide an argument showing that the flux across this dividing surface is a minimum with respect to certain types of variations of the dividing surface.

Unidirectional emission from circular dielectric microresonators with a point scatterer

Circular microresonators are micron-sized dielectric disks embedded in material of lower refractive index. They possess modes of extremely high Q-factors (low-lasing thresholds), which makes them ideal candidates for the realization of miniature laser sources. They have, however, the disadvantage of isotropic light emission caused by the rotational symmetry of the system. In order to obtain high directivity of the emission while retaining high Q-factors, we consider a microdisk with a pointlike scatterer placed off-center inside of the disk. We calculate the resulting resonant modes and show that some of them possess both of the desired characteristics. The emission is predominantly in the direction opposite to the scatterer. We show that classical ray optics is a useful guide to optimizing the design parameters of this system. We further find that exceptional points in the resonance spectrum influence how complex resonance wave numbers change if system parameters are varied.

Directional emission from an optical microdisk resonator with a point scatterer

We present a new design of dielectric microcavities supporting modes with large quality factors and highly directional light emission. The key idea is to place a point scatterer inside a dielectric circular microdisk. We show that, depending on the position and strength of the scatterer, this leads to strongly directional modes in various frequency regions while preserving the high Q-factors reminiscent of the whispering gallery modes of the microdisk without scatterer. The design is very appealing due to its simplicity, promising a cleaner experimental realisation than previously studied microcavity designs on the one hand and analytic tractability based on Greens function techniques and self-adjoint extension theory on the other.

Quantum monodromy in the two-centre problem

Using modern tools from the geometric theory of Hamiltonian systems it is shown that electronic excitations in diatoms which can be modelled by the two-centre problem exhibit a complicated case of classical and quantum monodromy. This means that there is an obstruction to the existence of global quantum numbers in these classically integrable systems. The symmetric case of H+2 and the asymmetric case of H He++ are explicitly worked out. The asymmetric case has a non-local singularity causing monodromy. It coexists with a second singularity which is also present in the symmetric case. An interpretation of monodromy is given in terms of the caustics of invariant tori.

Actions of the Neumann systems via Picard-Fuchs equations

The Neumann system describing the motion of a particle on an n-dimensional sphere with an anisotropic harmonic potential has been celebrated as one of the best understood integrable systems of classical mechanics. The present paper adds a detailed discussion and the determination of its action integrals, using differential equations rather than standard integral formulas. We show that the actions of the Neumann system satisfy a Picard–Fuchs equation which in suitable coordinates has a rather simple form for arbitrary n. We also present an explicit form of the related Gaus–Manin equations. These formulas are used for the numerical calculation of the actions of the Neumann system.

Geometrical Models of the Phase Space Structures Governing Reaction Dynamics

Hamiltonian dynamical systems possessing equilibria of saddle × center × ... × center stability type display reaction-type dynamics for energies close to the energy of such equilibria; entrance and exit from certain regions of the phase space is only possible via narrow bottlenecks created by the influence of the equilibrium points. In this paper we provide a thorough pedagogical description of the phase space structures that are responsible for controlling transport in these problems. Of central importance is the existence of a Normally Hyperbolic Invariant Manifold (NHIM), whose stable and unstable manifolds have sufficient dimensionality to act as separatrices, partitioning energy surfaces into regions of qualitatively distinct behavior. This NHIM forms the natural (dynamical) equator of a (spherical) dividing surface which locally divides an energy surface into two components (“reactants” and “products”), one on either side of the bottleneck. This dividing surface has all the desired properties sought for in transition state theory where reaction rates are computed from the flux through a dividing surface. In fact, the dividing surface that we construct is crossed exactly once by reactive trajectories, and not crossed by nonreactive trajectories, and related to these properties, minimizes the flux upon variation of the dividing surface.We discuss three presentations of the energy surface and the phase space structures contained in it for 2-degree-of-freedom (DoF) systems in the three-dimensional space ℙ3, and two schematic models which capture many of the essential features of the dynamics for n-DoF systems. In addition, we elucidate the structure of the NHIM.

Reaction Dynamics Through Kinetic Transition States

The transformation of a system from one state to another is often mediated by a bottleneck in the systems phase space. In chemistry, these bottlenecks are known as transition states through which the system has to pass in order to evolve from reactants to products. The chemical reactions are usually associated with configurational changes where the reactants and products states correspond, e.g., to two different isomers or the undissociated and dissociated state of a molecule or cluster. In this Letter, we report on a new type of bottleneck which mediates kinetic rather than configurational changes. The phase space structures associated with such kinetic transition states and their dynamical implications are discussed for the rotational vibrational motion of a triatomic molecule. An outline of more general related phase space structures with important dynamical implications is given.

Internal and external resonances of dielectric disks

Circular microresonators (microdisks) are micron size dielectric disks embedded in a material of lower refractive index. They possess modes with complex eigenvalues (resonances) which are solutions of analytically given transcendental equations. The behavior of such eigenvalues in the small opening limit, i.e. when the refractive index of the cavity goes to infinity, is analyzed. This analysis allows one to clearly distinguish between internal (Feshbach) and external (shape) resonant modes for both TM and TE polarizations. This is especially important for TE polarization for which internal and external resonances can be found in the same region of the complex wave number plane. It is also shown that for both polarizations, the internal as well as external resonances can be classified by well-defined azimuthal and radial modal indices. Copyright c EPLA, 2009

Nonuniqueness of the Phase Shift in Central Scattering due to Monodromy

Scattering at a central potential is completely characterized by the phase shifts which are the differences in phase between outgoing scattered and unscattered partial waves. In this Letter, it is shown that, for 2D scattering at a repulsive central potential, the phase shift cannot be uniquely defined due to a topological obstruction which is similar to monodromy in bound systems.

Trace formula for a dielectric microdisk with a point scatterer

Two-dimensional dielectric microcavities are of widespread use in microoptics applications. Recently, a trace formula has been established for dielectric cavities which relates their resonance spectrum to the periodic rays inside the cavity. In this paper, we extend this trace formula to a dielectric disk with a small scatterer. This system has been introduced for microlaser applications, because it has long-lived resonances with strongly directional far field. We show that its resonance spectrum contains signatures not only of periodic rays but also of diffractive rays that occur in Kellers geometrical theory of diffraction. We compare our results with those for a closed cavity with Dirichlet boundary conditions.