Transition state theory for wave packet dynamics. II. Thermal decay of Bose-Einstein condensates with long-range interaction

We apply transition state theory to coupled Gaussian wave packets and calculate thermal decay rates of Bose-Einstein condensates with additional long-range interaction. The ground state of such a condensate is metastable if the contact interaction is attractive and a sufficient thermal excitation may lead to its collapse. The use of transition state theory is made possible by describing the condensate within a variational framework and locally mapping the variational parameters to classical phase space as has been demonstrated in the preceding paper [A. Junginger, J. Main, and G. Wunner, submitted to J. Phys. A]. We apply this procedure to Gaussian wave packets and present results for condensates with monopolar 1/r-interaction comparing decay rates obtained by using different numbers of coupled Gaussian trial wave functions as well as different normal form orders.Comment: 14 pages, 4 figures, submitted to J. Phys.

Transition state theory for wave packet dynamics. I. Thermal decay in metastable Schr\"odinger systems

We demonstrate the application of transition state theory to wave packet dynamics in metastable Schr\"odinger systems which are approached by means of a variational ansatz for the wave function and whose dynamics is described within the framework of a time-dependent variational principle. The application of classical transition state theory, which requires knowledge of a classical Hamilton function, is made possible by mapping the variational parameters to classical phase space coordinates and constructing an appropriate Hamiltonian in action variables. This mapping, which is performed by a normal form expansion of the equations of motion and an additional adaptation to the energy functional, as well as the requirements to the variational ansatz are discussed in detail. The applicability of the procedure is demonstrated for a cubic model potential for which we calculate thermal decay rates of a frozen Gaussian wave function. The decay rate obtained with a narrow trial wave function agrees perfectly with the results using the classical normal form of the corresponding point particle. The results with a broader trial wave function go even beyond the classical approach, i.e., they agree with those using the quantum normal form. The method presented here will be applied to Bose-Einstein condensates in the following paper [A. Junginger, M. Dorwarth, J. Main, and G. Wunner, submitted to J. Phys. A].Comment: 21 pages, 3 figures, submitted to J. Phys.

Geometrical Models of the Phase Space Structures Governing Reaction Dynamics

Hamiltonian dynamical systems possessing equilibria of ${saddle} \times {centre} \times...\times {centre}$ stability type display \emph{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 \emph{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 \emph{Normally Hyperbolic Invariant Manifold (NHIM)}, whose \emph{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) \emph{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 \emph{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 threedimensional space $\R^3$, 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.Comment: 44 pages, 38 figures, PDFLaTe

The efficient computation of transition state resonances and reaction rates from a quantum normal form

A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible.Comment: 4 pages, 3 figures, revtex

The Quantum-Classical Correspondence in Polygonal Billiards

We show that wave functions in planar rational polygonal billiards (all angles rationally related to Pi) can be expanded in a basis of quasi-stationary and spatially regular states. Unlike the energy eigenstates, these states are directly related to the classical invariant surfaces in the semiclassical limit. This is illustrated for the barrier billiard. We expect that these states are also present in integrable billiards with point scatterers or magnetic flux lines.Comment: 8 pages, 9 figures (in reduced quality), to appear in PR