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arXiv:2407.20317 · SciPost Physics Lecture Notes

Many-body quantum dynamics with MCTDH-X

Paolo Molignini, Sunayana Dutta, Elke Faßhauer

Published Mar 26, 2025• 11 citations
arXivHTMLPDF

Abstract

The lecture notes on “Many-body Quantum Dynamics with MCTDH-X”, adapted from the 2023 Heidelberg MCTDH Summer School, provide an in-depth exploration of the Multiconfigurational Time-Dependent Hartree approach for indistinguishable particles. They serve as a comprehensive guide for understanding and utilizing the MCTDH-X software for both bosonic and fermionic systems. The tutorial begins with an introduction to the MCTDH-X software, highlighting its capability to handle various quantum systems, including those with internal degrees of freedom and long-range interactions. The theoretical foundation is then laid out on how to solve the time-dependent and time-independent Schrödinger equations for many-body systems. The workflow section provides practical instructions on setting up and executing simulations using MCTDH-X. Detailed benchmarks against exact solutions are presented, showcasing the accuracy and reliability of the software in ground-state and dynamic simulations. The notes then delve into the dynamics of quantum systems, covering relaxation processes, time evolution, and the analysis of propagation for both bosonic and fermionic particles. The discussion includes the interpretation of various physical quantities such as energy, density distributions, and orbital occupations. Advanced features of MCTDH-X are also explored in the last section, including the calculation of correlation functions and the creation of visualizations through video tutorials. The notes conclude with a Linux/UNIX command cheat sheet, facilitating ease of use for users operating the software on different systems. Overall, these lecture notes provide a valuable resource for researchers and students in the field of quantum dynamics, offering both theoretical insights and practical guidance on the use of MCTDH-X for studying complex many-body systems.

DOI
10.21468/scipostphyslectnotes.94

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The lecture notes on “Many-body Quantum Dynamics with MCTDH-X”, adapted from the 2023 Heidelberg MCTDH Summer School, provide an in-depth exploration of the Multiconfigurational Time-Dependent Hartree approach for indistinguishable particles. They serve as a comprehensive guide for understanding and utilizing the MCTDH-X software for both bosonic and fermionic systems. The tutorial begins with an introduction to the MCTDH-X software, highlighting its capability to handle various quantum systems, including those with internal degrees of freedom and long-range interactions. The theoretical foundation is then laid out on how to solve the time-dependent and time-independent Schrödinger equations for many-body systems. The workflow section provides practical instructions on setting up and executing simulations using MCTDH-X. Detailed benchmarks against exact solutions are presented, showcasing the accuracy and reliability of the software in ground-state and dynamic simulations. The notes then delve into the dynamics of quantum systems, covering relaxation processes, time evolution, and the analysis of propagation for both bosonic and fermionic particles. The discussion includes the interpretation of various physical quantities such as energy, density distributions, and orbital occupations. Advanced features of MCTDH-X are also explored in the last section, including the calculation of correlation functions and the creation of visualizations through video tutorials. The notes conclude with a Linux/UNIX command cheat sheet, facilitating ease of use for users operating the software on different systems. Overall, these lecture notes provide a valuable resource for researchers and students in the field of quantum dynamics, offering both theoretical insights and practical guidance on the use of MCTDH-X for studying complex many-body systems.
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 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.
Multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory is a rigorous and powerful method to simulate quantum dynamics in complex many-body systems. This approach extends the original MCTDH theory of Meyer, Manthe, and Cederbaum to include dynamically contracted layers in a recursive way, within which the equations of motion are determined from the Dirac-Frenkel variational principle. This paper presents the general derivation of the theory and analyzes the important features that make the ML-MCTDH method numerically efficient. Furthermore, we discuss the generalization of the theory to treat many-body identical particles (fermions or bosons) as well as calculating energy eigenstates via the improved relaxation method.
In these notes, we present a rigorous and self-contained introduction to the fundamental concepts and methods of quantum many-body theory. The text is designed to provide a solid theoretical foundation for the study of interacting quantum systems, combining clarity with mathematical precision. Core topics are developed systematically, with detailed derivations and comprehensive proofs that aim to make the material accessible to graduate students and beginning PhD students. Special attention is given to formal consistency and pedagogical structure, so as to guide the reader through both the conceptual and technical aspects of the subject. This work is intended as a reliable starting point for further exploration and research in modern quantum many-body physics.
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.
In order to solve the many-boson Schr\"odinger equation we utilize the multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a parallel version of the MCTDHB method, thereby realizing the recently proposed [Streltsov et al., Phys. Rev. A 81, 022124 (2010)] idea on how to construct efficiently the result of the action of the Hamiltonian on a bosonic state vector. As an illustrative example of its own interest, we study the real-space dynamics of repulsive bosonic systems made of N=12N=12N=12, 51, and 3003 bosons in triple-well periodic potentials. The ground state of this system is threefold fragmented. By suddenly strongly distorting the trap potential, the system performs complex many-body quantum dynamics. At long times it reveals a tendency to an oscillatory behavior around a threefold fragmented state. These oscillations are strongly suppressed and damped by quantum depletions. In spite of the richness of the observed dynamics, the three time-adaptive orbitals of MCTDHB(M=3M=3M=3) are capable of describing the many-boson quantum dynamics of the system for short and intermediate times. For longer times, however, more self-consistent time-adaptive orbitals are needed to correctly describe the nonequilibrium many-body physics. The convergence of the MCTDHB(MMM) method with the number MMM of self-consistent time-dependent orbitals used is demonstrated.