The wave packet dynamics in atomic systems and in Bose-Einstein condensates is investigated by means of a time-dependent variational principle. The wave packets are assumed to be parametrized by a set of time-dependent parameters. The time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations, as obtained from the time-dependent variational principle. Unfortunately, the set of equations is ill-behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. A general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well-behaved is presented. The power of the method is demonstrated for a non-integrable system with two degrees of freedom. The Gaussian wave packet (GWP) method is applied to the three-dimensional hydrogen atom. The regularization based on the introduction of Kustaanheimo-Stiefel coordinates and a fictitious time is performed. The regularization implies a transition from the three-dimensional physical position space to a four-dimensional parameter space, spanned by the Kustaanheimo-Stiefel coordinates. The regularization is accompanied by a restriction on physically allowed wave functions. The Coulomb potential is transformed to a harmonic potential and GWPs are the exact solutions, provided they fulfill the restriction. The effect of the restriction on the four-dimensional GWP is discussed and it is shown that the GWPs can satisfy the restriction if the Gaussian parameter space is reduced in a certain way. The exact analytic evolution of the restricted GWP is presented, and the expansion of a localized initial wave function in the restricted Gaussian basis set and its analytic propagation in the fictitious time are shown. Symmetry subspaces with conserved magnetic quantum number m and with conserved angular momentum quantum numbers l,m are treated separately. The method is also applied to the non-integrable H atom in in a homogeneous magnetic field and in perpendicular external electric and magnetic fields. The evolution of the wave packets is determined by the constrained time-dependent variational principle. The numerical results are compared to numerically exact values and show excellent agreement. Another class of systems where the variational Gaussian wave packet method yields good results are cold gases. In this thesis Bose-Einstein condensates are investigated, where in addition to the common short-range contact interaction two different long-range interactions, viz. a laser induced gravity-like 1/r-interaction or a magnetic dipole-dipole interaction are present. The dynamics as resulting from the time-dependent extended Gross-Pitaevskii equation for Bose-Einstein condensates with attractive 1/r-interaction is investigated with both the GWP method and numerically exact calculations. It is shown that these condensates exhibit signatures known from the nonlinear dynamics of autonomous Hamiltonian systems. The two stationary solutions created in a tangent bifurcation at a critical value of the scattering length are identified as elliptical and hyperbolical fixed points, corresponding to stable and unstable stationary states of the condensate. The stable stationary state is surrounded by elliptical islands, corresponding to condensates periodically oscillating in time, whereas condensate wave functions in the unstable region undergo a collapse within finite time. For negative scattering lengths below the tangent bifurcation no stationary solutions exist, i.e., the condensate is always unstable and collapses. The dynamics of condensates with inter-atomic magnetic dipole-dipole interaction is investigated in the mean field limit using a Gaussian trial function. The anisotropy of the magnetic dipole-dipole interaction breaks the spherical symmetry and for ordered dipoles an effectively two-dimensional system with cylindrical symmetry is obtained. Special attention is payed to the regularity of the dynamics and it is shown that a transition from regular to chaotic motion takes place with increasing energy where regions of regular and chaotic motion coexist. It is shown that stable modes exist at energies high above the saddle point energy, i.e. at energies where a collapse of the condensate is expected.
The wave packet dynamics in atomic systems and in Bose-Einstein condensates is investigated by means of a time-dependent variational principle. The wave packets are assumed to be parametrized by a set of time-dependent parameters. The time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations, as obtained from the time-dependent variational principle. Unfortunately, the set of equations is ill-behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. A general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well-behaved is presented. The power of the method is demonstrated for a non-integrable system with two degrees of freedom. The Gaussian wave packet (GWP) method is applied to the three-dimensional hydrogen atom. The regularization based on the introduction of Kustaanheimo-Stiefel coordinates and a fictitious time is performed. The regularization implies a transition from the three-dimensional physical position space to a four-dimensional parameter space, spanned by the Kustaanheimo-Stiefel coordinates. The regularization is accompanied by a restriction on physically allowed wave functions. The Coulomb potential is transformed to a harmonic potential and GWPs are the exact solutions, provided they fulfill the restriction. The effect of the restriction on the four-dimensional GWP is discussed and it is shown that the GWPs can satisfy the restriction if the Gaussian parameter space is reduced in a certain way. The exact analytic evolution of the restricted GWP is presented, and the expansion of a localized initial wave function in the restricted Gaussian basis set and its analytic propagation in the fictitious time are shown. Symmetry subspaces with conserved magnetic quantum number m and with conserved angular momentum quantum numbers l,m are treated separately. The method is also applied to the non-integrable H atom in in a homogeneous magnetic field and in perpendicular external electric and magnetic fields. The evolution of the wave packets is determined by the constrained time-dependent variational principle. The numerical results are compared to numerically exact values and show excellent agreement. Another class of systems where the variational Gaussian wave packet method yields good results are cold gases. In this thesis Bose-Einstein condensates are investigated, where in addition to the common short-range contact interaction two different long-range interactions, viz. a laser induced gravity-like 1/r-interaction or a magnetic dipole-dipole interaction are present. The dynamics as resulting from the time-dependent extended Gross-Pitaevskii equation for Bose-Einstein condensates with attractive 1/r-interaction is investigated with both the GWP method and numerically exact calculations. It is shown that these condensates exhibit signatures known from the nonlinear dynamics of autonomous Hamiltonian systems. The two stationary solutions created in a tangent bifurcation at a critical value of the scattering length are identified as elliptical and hyperbolical fixed points, corresponding to stable and unstable stationary states of the condensate. The stable stationary state is surrounded by elliptical islands, corresponding to condensates periodically oscillating in time, whereas condensate wave functions in the unstable region undergo a collapse within finite time. For negative scattering lengths below the tangent bifurcation no stationary solutions exist, i.e., the condensate is always unstable and collapses. The dynamics of condensates with inter-atomic magnetic dipole-dipole interaction is investigated in the mean field limit using a Gaussian trial function. The anisotropy of the magnetic dipole-dipole interaction breaks the spherical symmetry and for ordered dipoles an effectively two-dimensional system with cylindrical symmetry is obtained. Special attention is payed to the regularity of the dynamics and it is shown that a transition from regular to chaotic motion takes place with increasing energy where regions of regular and chaotic motion coexist. It is shown that stable modes exist at energies high above the saddle point energy, i.e. at energies where a collapse of the condensate is expected.
The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations. Unfortunately, the set of equations is ill behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. We present a general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well behaved. The power of the method is demonstrated for a nonintegrable system with two degrees of freedom.
Nondispersive wave packets in a fictitious time variable are calculated analytically for the field-free hydrogen atom. As is well known by means of the Kustaanheimo-Stiefel transformation the Coulomb problem can be converted into that of a four-dimensional harmonic oscillator, subject to a constraint. This regularization makes use of a fictitious time variable, but arbitrary Gaussian wave packets in that time variable in general violate that constraint. The set of ``restricted Gaussian wave packets'' consistent with the constraint is constructed and shown to provide a complete basis for the expansion of states in the original three-dimensional coordinate space. Using that expansion arbitrary localized Gaussian wave packets of the hydrogen atom can be propagated analytically and exhibit a nondispersive periodic behavior as functions of the fictitious time. Restricted wave packets with and without well-defined angular momentum quantum numbers are constructed. They will be used as trial functions in time-dependent variational computations for the hydrogen atom in static external fields in the subsequent paper [T. Fab\ifmmode \check{c}\else \v{c}\fi{}i\ifmmode \check{c}\else \v{c}\fi{}, J. Main, and G. Wunner, Phys. Rev. A 79, 043417 (2009)].
Bose-Einstein condensates with an attractive 1/r interaction and with dipole-dipole interaction are investigated in the framework of the Gaussian variational ansatz introduced by S. Rau, J. Main, and G. Wunner [Phys. Rev. A 82, 023610 (2010)]. We demonstrate that the method of coupled Gaussian wave packets is a full-fledged alternative to direct numerical solutions of the Gross-Pitaevskii equation, or even superior in that coupled Gaussians are capable of producing both stable and unstable states of the Gross-Pitaevskii equation and thus of giving access to yet unexplored regions of the space of solutions of the Gross-Pitaevskii equation. As an alternative to numerical solutions of the Bogoliubov--de Gennes equations, the stability of the stationary condensate wave functions is investigated by analyzing the stability properties of the dynamical equations of motion for the Gaussian variational parameters in the local vicinity of the stationary fixed points. For blood-cell-shaped dipolar condensates it is shown that on the route to collapse the condensate passes through a pitchfork bifurcation, where the ground state itself turns unstable, before it finally vanishes in a tangent bifurcation.
Bose-Einstein condensates are bosonic many-body systems in which the quantum mechanical ground state is macroscopically occupied. If the interparticle interaction between the single bosons is attractive, this ground state is metastable and separated from the collapse by a barrier. A sufficient thermal excitation of the condensate can enable the crossing of this barrier and induce its collapse. In this thesis, the corresponding decay mechanism of the thermally induced coherent collapse of Bose-Einstein condensates with additional long-range interaction is investigated for the first time. For the description of the condensate’s dynamics a variational approach to the quantum wave function is used, which allows for the precise determination of the system’s transition state that governs the reaction dynamics. In order to quantitatively calculate the decay rate and lifetime of the condensate, respectively, a novel transition state theory for quantum wave packets is developed. This is based on a variational approach as well as normal form expansions of the dynamical equations and the energy functional in the vicinity of the transition state. The dynamical equations obtained from the variational approach induce a symplectic structure onto the space of variational parameters. Furthermore, the normal form expansions serve as a tool to locally construct canonical coordinates on this symplectic manifold. For this purpose, the dynamical equations as well as the energy functional are expanded and diagonalized. The eigenvectors of the linearized equations of motion thereby define a symplectic basis of the system. Afterwards, the transformations of the higher-order terms are carried out in two steps via nonlinear near-identity transformations: In the first step, the nonresonant terms of the expansions are eliminated and in the second step the remaining resonant terms are transformed in such a way that they fulfill canonical equations. The combination of these methods finally allows for the application of the well-established classical transition state theory. The procedure is valid for a wide variety of trial wave functions, for arbitrary dimensions of the variational space, in arbitrary order of the expansions, and it is independent of the precise form of the Hamilton operator. In addition, a procedure to handle bifurcations in the transition state is developed using a uniform rate formula in connection with an appropriate normal form of the potential energy surface. In contrast to the usual treatment which breaks down at the point of the bifurcation, the new method allows to cross the bifurcation smoothly, because it is valid on both sides of the bifurcation as well as arbitrarily close to it. At the same time, one can calculate the flux over the whole configuration of saddles which emerge in the bifurcation. The applicability of the newly developed transition state theory for wave packets is demonstrated for a cubic potential well. The thermal decay rates of a point particle and a frozen Gaussian wave packet, respectively, are calculated within the classical and quantum normal form approaches as well as the variational one. It is shown that the variational approach is capable to perfectly reproduce both the classical and quantum normal form results of the point particle in different limits. In the limit of a narrow trial wave function it agrees perfectly with the results using the classical normal form. The results with a broader trial wave function go even beyond the classical approach, i.e. they coincide with those of the quantum normal form. In the field of Bose-Einstein condensates with long-range interaction the application of transition state theory for quantum wave packets is extended to the field of nonlinear Schrödinger systems. For condensates with attractive 1/r-interaction, the thermal decay rates are calculated for different numbers of coupled Gaussian wave functions as well as different normal form orders. Significant corrections of the decay rate are obtained with increasing order of the normal forms. In the low-temperature regime convergence is observed in eighth order of the expansions. Finally, the thermally induced coherent collapse of dipolar condensates is investigated. These exhibit the feature of a biconcave ground state density distribution for certain values of the physical parameters. It is shown that such condensates reveal the astonishing effect of a symmetry-breaking collapse dynamics. This effect is directly related to the occurrence of the structured ground state, and it depends on the geometry of the external trapping potential. In case of a “conventional” density distribution, the collapse possesses an s-wave symmetry, while it has a d-wave symmetry in case of a blood-cell shaped ground state. The thermally induced coherent collapse plays a major role close to the stability threshold where the energy barrier is small and the decay rates are high. In case of Cr atoms, dipolar condensate have been first realized with, the region of interest is on the order of a Bohr radius above the critical scattering length. There, the lifetime of the condensate can be reduced to a millisecond. For the elements Dy and Er which have also been condensed in the laboratory, the effects become even stronger, i.e. the parameter region of importance becomes larger, the energy barriers become smaller, and the decay rates are higher.
In this work several aspects of dipolar Bose-Einstein condensates are investigated. These condensates have attracted much interest since their experimental realization and offer the chance to explore the novel, fascinating, and sometimes unexpected physics originating from the dipole-dipole interaction. For the theoretical description the time-dependent variational principle with an ansatz of coupled Gaussian wave packets is applied to the analysis of this form of matter. In order to describe physical systems, where the shape of the condensate wave function cannot be approximated adequately by origin-centered Gaussian functions, translational and rotational degrees of freedom of the particular wave packets are included. This provides not only a full-fledged alternative method to full-numerical grid calculations that are demanding in computation time, used for the determination of ground states and investigation of the real-time dynamics, but also allows for the calculation of excited states and the examination of stability properties and offers the possibility for a deeper physical understanding of dipolar condensates. The variational method is applied to three different physical systems. In the first one anisotropic quasi-two-dimensional solitons are investigated. Ground states and small excitations are presented and the full flexibility of the approach is utilized in the simulation of the collision of two solitons. Thereby simulations of collisions are performed, where initially the solitons are in the repelling side-by-side configuration and move towards each other with a specific momentum. It is shown that the results are in excellent agreement with full-numerical grid calculations. Collisions with various initial parameters such as the initial momentum and impact factor are performed, allowing to classify the qualitative interactions of two solitons and illuminating the effects of the solitons' two-dimensional nature on the collision process. In the second system dipolar Bose-Einstein condensates in a triple-well potential are investigated. This constitutes a well-suited model system for periodic optical potentials with important contributions of the non-local and anisotropic dipole-dipole interaction, which show a variety of effects such as self-organization and formation of patterns. Here, a macroscopic sample of dipolar bosons in the mean-field limit is addressed. The analysis goes beyond the calculation of ground states and clarifies the role of excited and metastable states in such systems. In particular, the formation of phases is found to originate from the interplay of several states with distinct stability properties. As some of the phases are formed by metastable states, special attention is paid to the characteristics of phase transitions in real time and the dynamical stabilization of the condensate. The dynamical simulations that support these results, constitute a way for an experimental observation of these findings. The third physical application is an open quantum system. Here, an external potential models gain and loss of particles and features parity with simultaneous time-reversal symmetry. For these dipolar condensates real eigenvalues of the nonlinear Hamiltonian are found, preserving the PT-symmetry of the external potential, as well as states that break this symmetry. A detailed stability analysis of these, in general complex states, is performed. The comparison with a similar system featuring a non-dipolar condensate demonstrates the role of the dipolar interaction for novel effects. Furthermore, the real-time dynamics is investigated, which reveals, among other effects, long-living oscillations of the two wells' population.
We demonstrate the application of transition state theory to wave packet dynamics in metastable Schrödinger systems which are approached by means of a variational ansatz for the wavefunction 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 wavefunction. The decay rate obtained with a narrow trial wavefunction agrees perfectly with the results using the classical normal form of the corresponding point particle. The results with a broader trial wavefunction 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 (Junginger et al 2012 J. Phys. A: Math. Theor. 45 155202).