The coupled coherent states method has demonstrated itself as an accurate and efficient method of studying the quantum dynamics of various systems. In recent years, its applicability has been extended by incorporating a number of new numerical expansions and modifications to generate a closely related family of methods. In this thesis, two new augmentations are developed to further broaden the scope of problems that are able to be treated. The first of these is a 2-layer extension of coupled coherent states, capable of providing an increased mathematical description of a degree or degrees of freedom within a quantum mechanical system, as well as beneficial numerical and scalability properties. The newly developed method is tested on a model system-bath Hamiltonian consisting of a tunnelling mode governed by an asymmetric double well potential coupled to a harmonic bath. It is found to compare well to previous methods of studying the Hamiltonian, as well as a benchmark calculation on the system conducted in this thesis, and demonstrate the beneficial numerical and scalability properties expected. The second development is to extend coupled coherent states to treat systems of indistinguishable bosons in the second quantisation representation. The method is tested on the same Hamiltonian as the 2-layer coupled coherent states scheme, where the harmonic bath is second quantised as it is comprised of oscillators of the same frequency, so they may be thought of as indistinguishable. Exploiting this symmetry property is found to be extremely advantageous, with remarkable agreement to the benchmark calculation. The method is then tested on a model Hamiltonian consisting of 100 bosons in a shifted harmonic trap, with oscillations in the 1-body density calculated. The results are found to compare favourably with a multiconfigurational time-dependent Hartree for bosons calculation that is equivalent to the Gross-Pitaevskii equation, providing impetus for future studies on systems of Bose-Einstein condensates. The existing ab initio multiple cloning extension of coupled coherent states for nonadiabatic dynamics is also used to study the ultrafast photodissociation of 2-ethylpyrrole. The results are compared to experimental data, and a novel insight into the dissociation mechanism is obtained, with it shown to be composed of a two step process. Firstly, molecules that are able to dissociate immediately over the barrier along the N-H coordinate do so in < 50 fs, and this is followed by a second slower dissociation process from molecules that must sample the potential energy surface before finding a way around the barrier. This is not observed experimentally due to the temporal widths of the laser pulses obscuring the dynamics in the < 50 fs window.
The coupled coherent states method has demonstrated itself as an accurate and efficient method of studying the quantum dynamics of various systems. In recent years, its applicability has been extended by incorporating a number of new numerical expansions and modifications to generate a closely related family of methods. In this thesis, two new augmentations are developed to further broaden the scope of problems that are able to be treated. The first of these is a 2-layer extension of coupled coherent states, capable of providing an increased mathematical description of a degree or degrees of freedom within a quantum mechanical system, as well as beneficial numerical and scalability properties. The newly developed method is tested on a model system-bath Hamiltonian consisting of a tunnelling mode governed by an asymmetric double well potential coupled to a harmonic bath. It is found to compare well to previous methods of studying the Hamiltonian, as well as a benchmark calculation on the system conducted in this thesis, and demonstrate the beneficial numerical and scalability properties expected. The second development is to extend coupled coherent states to treat systems of indistinguishable bosons in the second quantisation representation. The method is tested on the same Hamiltonian as the 2-layer coupled coherent states scheme, where the harmonic bath is second quantised as it is comprised of oscillators of the same frequency, so they may be thought of as indistinguishable. Exploiting this symmetry property is found to be extremely advantageous, with remarkable agreement to the benchmark calculation. The method is then tested on a model Hamiltonian consisting of 100 bosons in a shifted harmonic trap, with oscillations in the 1-body density calculated. The results are found to compare favourably with a multiconfigurational time-dependent Hartree for bosons calculation that is equivalent to the Gross-Pitaevskii equation, providing impetus for future studies on systems of Bose-Einstein condensates. The existing ab initio multiple cloning extension of coupled coherent states for nonadiabatic dynamics is also used to study the ultrafast photodissociation of 2-ethylpyrrole. The results are compared to experimental data, and a novel insight into the dissociation mechanism is obtained, with it shown to be composed of a two step process. Firstly, molecules that are able to dissociate immediately over the barrier along the N-H coordinate do so in < 50 fs, and this is followed by a second slower dissociation process from molecules that must sample the potential energy surface before finding a way around the barrier. This is not observed experimentally due to the temporal widths of the laser pulses obscuring the dynamics in the < 50 fs window.
Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of coupled coherent states (CCS) developed previously for multidimensional quantum dynamics can be used to study indistinguishable bosons in the second quantisation formalism. To prove its validity, the technique termed here coupled coherent states for indistinguishable bosons (CCSB) is tested on two model problems. The first is a system-bath problem consisting of a tunnelling mode coupled to a harmonic bath, previously studied by CCS and other methods in distinguishable representation in 20 dimensions. The harmonic bath is comprised of identical oscillators, and may be second quantised for use with CCSB. The cross-correlation function for the dynamics of the system and Fourier transform spectrum compare extremely well with a benchmark calculation, and are in much better agreement than prior methods of studying the problem. The second model problem involves 100 bosons in a shifted harmonic trap. Oscillations in the 1-body density are calculated and shown to compare favourably to a multiconfigurational time-dependent Hartree for bosons calculation, demonstrating the applicability of the method as a new formally exact way to study the quantum dynamics of Bose-Einstein condensates.
Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of coupled coherent states (CCS) developed previously for multidimensional quantum dynamics of distinguishable particles can be used to study indistinguishable bosons in the second-quantization formalism. To prove its validity, the technique termed here coupled coherent states for indistinguishable bosons (CCSB) is tested on two model problems. The first is a system-bath problem consisting of a tunneling mode coupled to a harmonic bath, previously studied by CCS and other methods in distinguishable representation in 20 dimensions. The harmonic bath is comprised of identical oscillators, and may be second quantized for use with CCSB, so that this problem may be thought of as a bosonic bath with an impurity. The cross-correlation function for the dynamics of the system and Fourier transform spectrum compare extremely well with a benchmark calculation, which none of the prior methods of studying the problem achieved. The second model problem involves 100 bosons in a shifted harmonic trap. Breathing oscillations in the one-body density are calculated and shown to compare favorably to a multiconfigurational time-dependent Hartree for bosons calculation, demonstrating the applicability of the method as a new formally exact way to study the quantum dynamics of Bose-Einstein condensates.
In this thesis, the behavior of ultracold bosonic systems in external potentials is investigated. Such systems are typically realized as Bose-Einstein condensates, where dilute atomic gases cooled to extremely low temperatures exhibit collective quantum behavior. Because of the large degree of control they allow over the external potential and over the interaction parameters of the many-body system, Bose-Einstein condensates constitute a testing ground for the dedicated study of coherence, correlations, and quantum phase transitions in interacting bosonic systems. This thesis presents an investigation of the many-body physics of ultracold bosons, focusing specifically on how the many-body properties of these ultracold bosonic systems change with changing external potential, how they manifest themselves in experimentally accessible observables, and how these properties can be analyzed using both numerical many-body methods and data-driven approaches. The first part of this thesis focuses on the theoretical description of ultracold bosonic systems in external trapping potentials. Using the multiconfigurational time-dependent Hartree method for bosons (MCTDH-X), numerically exact simulations were performed that allow the calculation of reduced density matrices, natural orbitals, and correlation functions. These quantities were used to analyze the coherence properties and fragmentation of trapped bosonic systems. In particular, double-well systems were investigated as model scenarios in which the gradual formation of a central barrier leads to a redistribution of natural occupations and a transition from a condensed to a fragmented many-body state. In this context, we demonstrate the usefulness of single-shot images, which represent projective measurements of the many-body wave function, for the experimental investigation of the many-body physics of fragmenting system. Single-shot images can be simulated numerically using MCTDH-X, but they are more commonly obtained through experimental measurements. The possibility of extracting many-body information in an experimental context, where said many-body information is not otherwise accessible, is discussed. Supervised machine learning models were trained on simulated single-shot data sets to investigate whether information about the underlying many-body state can be inferred directly from measurement outcomes. The results show that machine learning models are capable of learning patterns in the single-shot images that correlate with properties of the underlying many-body state and can therefore predict density-related quantities with good accuracy. The second part of this thesis focuses on a joint theoretical and experimental investigation of a system of ultracold bosons coupled to an optical cavity. In this system, the atoms interact with a dynamically generated optical potential produced by the cavity field. We use a new theoretical framework that combines a mean-field treatment of the cavity field with a many-body description of the atomic degrees of freedom to be able to capture the emergence of a superradiant self-organized phase and the subsequent transition to a self-organized Mott-insulating state. Our simulations show good agreement with the experimental results, and we discuss where the use of a beyond mean-field treatment in the simulations becomes essential in describing the physics of the different involved phases and quantum states. In summary, the results presented in this thesis demonstrate how numerical many-body simulations and machine learning methods can be used to analyze experimentally accessible observables and to gain insight into the many-body physics of ultracold bosonic systems.
In this thesis, the behavior of ultracold bosonic systems in external potentials is investigated. Such systems are typically realized as Bose-Einstein condensates, where dilute atomic gases cooled to extremely low temperatures exhibit collective quantum behavior. Because of the large degree of control they allow over the external potential and over the interaction parameters of the many-body system, Bose-Einstein condensates constitute a testing ground for the dedicated study of coherence, correlations, and quantum phase transitions in interacting bosonic systems. This thesis presents an investigation of the many-body physics of ultracold bosons, focusing specifically on how the many-body properties of these ultracold bosonic systems change with changing external potential, how they manifest themselves in experimentally accessible observables, and how these properties can be analyzed using both numerical many-body methods and data-driven approaches. The first part of this thesis focuses on the theoretical description of ultracold bosonic systems in external trapping potentials. Using the multiconfigurational time-dependent Hartree method for bosons (MCTDH-X), numerically exact simulations were performed that allow the calculation of reduced density matrices, natural orbitals, and correlation functions. These quantities were used to analyze the coherence properties and fragmentation of trapped bosonic systems. In particular, double-well systems were investigated as model scenarios in which the gradual formation of a central barrier leads to a redistribution of natural occupations and a transition from a condensed to a fragmented many-body state. In this context, we demonstrate the usefulness of single-shot images, which represent projective measurements of the many-body wave function, for the experimental investigation of the many-body physics of fragmenting system. Single-shot images can be simulated numerically using MCTDH-X, but they are more commonly obtained through experimental measurements. The possibility of extracting many-body information in an experimental context, where said many-body information is not otherwise accessible, is discussed. Supervised machine learning models were trained on simulated single-shot data sets to investigate whether information about the underlying many-body state can be inferred directly from measurement outcomes. The results show that machine learning models are capable of learning patterns in the single-shot images that correlate with properties of the underlying many-body state and can therefore predict density-related quantities with good accuracy. The second part of this thesis focuses on a joint theoretical and experimental investigation of a system of ultracold bosons coupled to an optical cavity. In this system, the atoms interact with a dynamically generated optical potential produced by the cavity field. We use a new theoretical framework that combines a mean-field treatment of the cavity field with a many-body description of the atomic degrees of freedom to be able to capture the emergence of a superradiant self-organized phase and the subsequent transition to a self-organized Mott-insulating state. Our simulations show good agreement with the experimental results, and we discuss where the use of a beyond mean-field treatment in the simulations becomes essential in describing the physics of the different involved phases and quantum states. In summary, the results presented in this thesis demonstrate how numerical many-body simulations and machine learning methods can be used to analyze experimentally accessible observables and to gain insight into the many-body physics of ultracold bosonic systems.
The evolution of Bose-Einstein condensates is amply described by the time-dependent Gross-Pitaevskii mean-field theory which assumes all bosons to reside in a single time-dependent one-particle state throughout the propagation process. In this work, we go beyond mean field and develop an essentially exact many-body theory for the propagation of the time-dependent Schr\"odinger equation of N interacting identical bosons. In our theory, the time-dependent many-boson wave function is written as a sum of permanents assembled from orthogonal one-particle functions, or orbitals, where both the expansion coefficients and the permanents (orbitals) themselves are time-dependent and fully determined according to a standard time-dependent variational principle. By employing either the usual Lagrangian formulation or the Dirac-Frenkel variational principle we arrive at two sets of coupled equations of motion, one for the orbitals and one for the expansion coefficients. The first set comprises of first-order differential equations in time and nonlinear integrodifferential equations in position space, whereas the second set consists of first-order differential equations with time-dependent coefficients. We call our theory multiconfigurational time-dependent Hartree for bosons, or MCTDHB(M), where M specifies the number of time-dependent orbitals used to construct the permanents. Numerical implementation of the theory is reported and illustrative numerical examples of many-body dynamics of trapped Bose-Einstein condensates are provided and discussed. The convergence of the method with a growing number M of orbitals is demonstrated in a specific example of four interacting bosons in a double well.
We study different nonequilibrium phenomena of isolated quantum systems ranging from few- to many-body interacting bosons. Firstly, we have suggested the dynamics of the center-of-mass motion to sensitively detect unconverged numerical many-body dynamics in potential with separable quantum motion of the center of mass. As an example, we consider the time evolution of attractive bosons in a homogenous background and use it to benchmark a specific numerical method based on variational multimode expansion of the many-body wave function - the Multicon gurational time-dependent Hartree for bosons (MCTDHB). We demonstrate that the simplified convergence criterion based on a threshold value for the least occupied mode function fails to assure qualitatively correct result while our suggested convergence test based on the center-of-mass motion correctly detects the deviation of numerical results from the exact results. Recent technological progress in manipulating low-entropy quantum states has motivated us to study the phenomenon of interaction blockade in bosonic systems. We propose an experimental protocol to observe the expected bosonic enhancement factor in this blockade regime. Specifically, we suggest the use of an asymmetric double-well potential constructed by superposition of multiple optical tweezer laser beams. Numerical simulations using the MCTDHB method predict that the relevant states and the expected enhancement factor can be observed. In the second half of the thesis, we have investigated the onset of quantum thermalization in a two-level generalization of the Bose-Hubbard dimer. To this end, the relaxation dynamics following a quench is studied using two numerical methods: We study different nonequilibrium phenomena of isolated quantum systems ranging from few- to many-body interacting bosons. Firstly, we have suggested the dynamics of the center-of-mass motion to sensitively detect unconverged numerical many-body dynamics in potential with separable quantum motion of the center of mass. As an example, we consider the time evolution of attractive bosons in a homogenous background and use it to benchmark a specific numerical method based on variational multimode expansion of the many-body wave function - the Multicon gurational time-dependent Hartree for bosons (MCTDHB). We demonstrate that the simplified convergence criterion based on a threshold value for the least occupied mode function fails to assure qualitatively correct result while our suggested convergence test based on the center-of-mass motion correctly detects the deviation of numerical results from the exact results. Recent technological progress in manipulating low-entropy quantum states has motivated us to study the phenomenon of interaction blockade in bosonic systems. We propose an experimental protocol to observe the expected bosonic enhancement factor in this blockade regime. Specifically, we suggest the use of an asymmetric double-well potential constructed by superposition of multiple optical tweezer laser beams. Numerical simulations using the MCTDHB method predict that the relevant states and the expected enhancement factor can be observed. In the second half of the thesis, we have investigated the onset of quantum thermalization in a two-level generalization of the Bose-Hubbard dimer. To this end, the relaxation dynamics following a quench is studied using two numerical methods: (1) full quantum dynamics and (2) semiclassical phase-space method. We rely on arguments based on the eigenstate thermalization hypothesis (ETH), quantum chaos as seen from the distribution of level spacings, and the concept of chaotic eigenstates in demonstrating equilibration dynamics of local observables in the system after an integrability-breaking quench. The same issue on quantum thermalization can be viewed from a different perspective using semiclassical phase-space methods. In particular, we employ the truncated Wigner approximation (TWA) to simulate the quantum dynamics. In this case, we show that the marginal distributions of the individual trajectories which sample the initial Wigner distribution are in good agreement with the corresponding microcanonical distribution.