Vorticity, Variance, and the Vigor of Many-Body Phenomena in Ultracold Quantum Systems: MCTDHB and MCTDH-X
Ofir E. Alon, Raphael Beinke, L. S. Cederbaum, Matthew Edmonds, Elke Faßhauer, Mark A. Kasevich, Shachar Klaiman, Axel U. J. Lode, Nick G. Parker, Kaspar Sakmann, Marios C. Tsatsos, Alexej I. Streltsov
During the past year of the MCTDHB project at the HLRS, we continued to strive and conquest further applications, developments, and expansion of the MultiConfigurational Time-Dependent Hartree for Bosons (MCTDHB) method in the context of ultracold atomic systems. We also announce the MCTDH-X package, the Multiconfigurational Time-Dependent Hartree for Indistinguishable Particles X package, which is able to treat identical bosons and fermions, with or without spin/internal degrees of freedom, alike. Here we report on a plethora of results and versatile applications which include: (i) single-shot imaging of fluctuating vortices in a fragmented Bose-Einstein condensate (BEC); (ii) the many-body tunneling and fragmetnation of vortices in 2D trapped BECs; (iii) the transition from vortices to solitonic vortices in 2D trapped BECs; (iv) the variance of a many-particle system being very sensitive to correlations even in the infinite-particle limit; (v) the consequences of the latter on the out-of-equilibrium uncertainty product of an evolving BEC; (vi) the mechanism of tunneling to open space of a few interacting polarized fermions; and (vii) composite fragmentation of multi-components BECs (i.e., with internal degrees of freedom). These are all exciting results made throughout the allocation of computer time by the HLRS to the MCTDHB project. Finally, further perspectives and future research plans are briefly discussed.
During the past year of the MCTDHB project at the HLRS, we continued to strive and conquest further applications, developments, and expansion of the MultiConfigurational Time-Dependent Hartree for Bosons (MCTDHB) method in the context of ultracold atomic systems. We also announce the MCTDH-X package, the Multiconfigurational Time-Dependent Hartree for Indistinguishable Particles X package, which is able to treat identical bosons and fermions, with or without spin/internal degrees of freedom, alike. Here we report on a plethora of results and versatile applications which include: (i) single-shot imaging of fluctuating vortices in a fragmented Bose-Einstein condensate (BEC); (ii) the many-body tunneling and fragmetnation of vortices in 2D trapped BECs; (iii) the transition from vortices to solitonic vortices in 2D trapped BECs; (iv) the variance of a many-particle system being very sensitive to correlations even in the infinite-particle limit; (v) the consequences of the latter on the out-of-equilibrium uncertainty product of an evolving BEC; (vi) the mechanism of tunneling to open space of a few interacting polarized fermions; and (vii) composite fragmentation of multi-components BECs (i.e., with internal degrees of freedom). These are all exciting results made throughout the allocation of computer time by the HLRS to the MCTDHB project. Finally, further perspectives and future research plans are briefly discussed.
In this paper, the multiconfigurational time-dependent Hartree for bosons (MCTDHB) method is derived for the case of N identical bosons with internal degrees of freedom. The theory for bosons with internal degrees of freedom constitutes a generalization of the MCTDHB method that substantially enriches the many-body physics that can be described. We demonstrate that the numerically exact solution of the time-dependent many-body Schr\"odinger equation for interacting bosonic particles with internal degrees of freedom is now feasible. We report on the MCTDHB equations of motion for bosons with internal degrees of freedom and their implementation for a general many-body Hamiltonian with one-body and two-body terms, both of which may depend on the internal states of the considered particles and time. To demonstrate the capabilities of the theory and its software implementation integrated in the mctdh-x software, we apply MCTDHB to the emergence of fragmentation of parabolically trapped bosons with two internal states: we study the ground state of N=100 bosons as a function of the separation between the state-dependent minima of the two parabolic potentials. To quantify the coherence of the system, we compute its normalized first-order correlation function. We find that the coherence within each internal state of the atoms is maintained, while it is lost between the different internal states. This is a hallmark of a kind of fragmentation absent in bosons without internal structure. We term the emergent phenomenon ``composite fragmentation.''
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together, MCTDH-X are methods for describing correlated quantum systems of identical particles by solving the time-dependent Schrödinger equation from first principles. MCTDH-X is used to accurately model the dynamics of real-world quantum many-body systems in atomic, molecular, and optical physics. The key feature of these approaches is the time-dependence and optimization of the single-particle states employed for the construction of a many-body basis set, which yields nonlinear working equations. We briefly describe the historical developments that have lead to the formulation of the MCTDH-X methods and motivate the necessity for wavefunction-based approaches. We sketch the derivation of the unified MCTDH-F and MCTDH-B equations of motion for complete and also specific restricted configuration spaces. The strengths and limitations of the MCTDH-X approach are assessed via benchmarks against an exactly solvable model and via convergence checks. We highlight some applications to instructive and experimentally-realized quantum many-body systems: the dynamics of atoms in Bose-Einstein condensates in magneto-optical and optical traps and of electrons in atoms and molecules. We discuss the current development and frontiers in the field of MCTDH-X: theories and numerical methods for indistinguishable particles, for mixtures of multiple species of indistinguishable particles, the inclusion of nuclear motion for the nonadia-batic dynamics of atomic and molecular systems, the so-called multilayer generalizations to the MCTDH-F and MCTDH-B methods, and the time-dependent orbital-adaptive coupled cluster theory are discussed.
Abstract We introduce and describe the multiconfigurational time-depenent Hartree for indistinguishable particles (MCTDH-X) software, which is hosted, documented, and distributed at http://ultracold.org . This powerful tool allows the investigation of ground state properties and dynamics of interacting quantum many-body systems in different spatial dimensions. The MCTDH-X software is a set of programs and scripts to compute, analyze, and visualize solutions for the time-dependent and time-independent many-body Schrödinger equation for indistinguishable quantum particles. As the MCTDH-X software represents a general solver for the Schrödinger equation, it is applicable to a wide range of problems in the fields of atomic, optical, molecular physics, and condensed matter systems. In particular, it can be used to study light–matter interactions, correlated dynamics of electrons in the solid state as well as some aspects related to quantum information and computing. The MCTDH-X software solves a set of nonlinear coupled working equations based on the application of the time-dependent variational principle to the Schrödinger equation. These equations are obtained by using an ansatz for the many-body wavefunction that is a expansion in a set of time-dependent, fully symmetrized bosonic (X = B) or fully anti-symmetrized fermionic (X = F) many-body basis states. It is the time-dependence of the basis set that enables MCTDH-X to deal with quantum dynamics at a superior accuracy as compared to, for instance, exact diagonalization approaches with a static basis, where the number of basis states necessary to capture the dynamics of the wavefunction typically grows rapidly with time. Herein, we give an introduction to the MCTDH-X software via an easy-to-follow tutorial with a focus on accessibility. The illustrated exemplary problems are hosted at http://ultracold.org/tutorial and consider the physics of a few interacting bosons or fermions in a double-well potential. We explore computationally the position-space and momentum-space density, the one-body reduced density matrix, Glauber correlation functions, phases, (dynamical) phase transitions, and the imaging of the quantum systems in single-shot images. Although a few particles in a double well potential represent a minimal model system, we are able to demonstrate a rich variety of phenomena with it. We use the double well to illustrate the fermionization of bosonic particles, the crystallization of fermionic particles, characteristics of the superfluid and Mott-insulator quantum phases in Hubbard models, and even dynamical phase transitions. We provide a complete set of input files and scripts to redo all computations in this paper at http://ultracold.org/data/tutorial_input_files.zip , accompanied by tutorial videos at https://tinyurl.com/tjx35sq . Our tutorial should guide the potential users to apply the MCTDH-X software also to more complex 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.
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.
We report on an implementation of the multiconfigurational time-dependent Hartree method (MCTDH) for spin-polarized fermions (MCTDHF). Our approach is based on a mapping for operators in Fock space that allows a compact and efficient application of the Hamiltonian and solution of the MCTDHF equations of motion. Our implementation extends, builds on, and exploits the recursive implementation of MCTDH for bosons (r-mctdhb) package. Together with r-mctdhb, the present implementation of MCTDHF forms the mctdh-x package. We benchmark the accuracy of the algorithm with the harmonic interaction model and a time-dependent generalization thereof. These models consider parabolically trapped particles that interact through a harmonic interaction potential. We demonstrate that MCTDHF is capable of solving the time-dependent many-fermion Schr\"odinger equation to an arbitrary degree of precision and can hence yield numerically exact results even in the case of Hamiltonians with time-dependent one-body and two-body potentials. We study the problem of two initially parabolically confined and charged fermions tunneling through a barrier to open space. We demonstrate the validity of a model proposed previously for the many-body tunneling to open space of bosonic particles with contact interactions [Proc. Natl. Acad. Sci. USA 109, 13521 (2012)]. The many-fermion tunneling can be built up from sequentially happening single-fermion tunneling processes. The characteristic momenta of these processes are determined by the chemical potentials of trapped subsystems of smaller particle numbers: The escaped fermions convert the different chemical potentials into kinetic energy. Using the two-body correlation function, we present a detailed picture of the sequentiality of the process and are able to tell tunneling from over-the-barrier escape.