We propose an algorithm for the numerical solution of the time-dependent Schrödinger equation for N >> 1bosons interacting via a two-body interaction potential in the mean-field scaling regime. Unlike existing numerical algorithms for quantum dynamics, the proposed algorithm has a computational complexity that is independent of the number N of particles. It is based on an ansatz for the wave function inspired by the Bogoliubov theory, which is an asymptotic theory for large N. In a first part, we follow Bogoliubov theory in evolving the condensate function by the Hartree equation, but we use the Dirac--Frenkel time-dependent variational principle to derive nonlinear equations of motion for the excitation functions in the Bogoliubov ansatz. By carefully exploiting the bosonic symmetry, the so obtained approximate wave functions are shown to have derivatives bounded independently of N apart from a time-dependent global phase factor which rotates with a frequency proportional to N. In the second part, we numerically approximate the wave function (modulo the phase) by a composite algorithm, which employs an appropriate splitting of the equations of motion and uses a dynamical low-rank approximation of the fundamental two-particle excitation function by linear combinations of products of single-particle functions. The low-rank excitation function is evolved in time by a basis update and Galerkin (BUG) integrator that is robust to small singular values of the coefficient matrix and allows for rank adaptivity. Numerical results are provided to assess the performance of the proposed algorithm.
We propose an algorithm for the numerical solution of the time-dependent Schrödinger equation for N >> 1bosons interacting via a two-body interaction potential in the mean-field scaling regime. Unlike existing numerical algorithms for quantum dynamics, the proposed algorithm has a computational complexity that is independent of the number N of particles. It is based on an ansatz for the wave function inspired by the Bogoliubov theory, which is an asymptotic theory for large N. In a first part, we follow Bogoliubov theory in evolving the condensate function by the Hartree equation, but we use the Dirac--Frenkel time-dependent variational principle to derive nonlinear equations of motion for the excitation functions in the Bogoliubov ansatz. By carefully exploiting the bosonic symmetry, the so obtained approximate wave functions are shown to have derivatives bounded independently of N apart from a time-dependent global phase factor which rotates with a frequency proportional to N. In the second part, we numerically approximate the wave function (modulo the phase) by a composite algorithm, which employs an appropriate splitting of the equations of motion and uses a dynamical low-rank approximation of the fundamental two-particle excitation function by linear combinations of products of single-particle functions. The low-rank excitation function is evolved in time by a basis update and Galerkin (BUG) integrator that is robust to small singular values of the coefficient matrix and allows for rank adaptivity. Numerical results are provided to assess the performance of the proposed algorithm.
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.
The Bogoliubov method for the excitation spectrum of a Bose-condensed gas is generalized to apply to a gas with an exact large number N of particles. This generalization yields a description of the Schr\"odinger picture field operators as the product of an annihilation operator A for the total number of particles and the sum of a ``condensate wave function'' $\ensuremath{\xi}(\mathbf{x})$ and a phonon field operator $\ensuremath{\chi}(\mathbf{x})$ in the form $\ensuremath{\psi}(\mathbf{x})\ensuremath{\approx}A{\ensuremath{\xi}(\mathbf{x})+\ensuremath{\chi}(\mathbf{x})/\sqrt{N}}$ when the field operator acts on the N particle subspace. It is then possible to expand the Hamiltonian in decreasing powers of N, and thus obtain solutions for eigenvalues and eigenstates as an asymptotic expansion of the same kind. It is also possible to compute all matrix elements of field operators between states of different N. The excitation spectrum can be obtained by essentially the same method as Bogoliubov only if $\ensuremath{\xi}(\mathbf{x})$ is a solution of the time-independent Gross-Pitaevskii equation for N particles and any chemical potential $\ensuremath{\mu}$, which yields a valid and stable solution of the Gross-Pitaevskii equation. The treatment within a subspace of fixed N is identical in form to that usually used, but the interpretation of the operators is slightly different. A time-dependent generalization is then made, yielding an asymptotic expansion in decreasing powers of N for the equations of motion. In this expansion the condensate wave function has the time-dependent form $\ensuremath{\xi}(\mathbf{x},t)$, and the condition for the validity of the expansion is that $\ensuremath{\xi}(\mathbf{x},t)$ satisfies the time-dependent Gross-Pitaevskii equation $\ensuremath{\partial}\ensuremath{\xi}/\ensuremath{\partial}t=\ensuremath{-}({\ensuremath{\Elzxh}}^{2}/2m){\ensuremath{\nabla}}^{2}\ensuremath{\xi}+V\ensuremath{\xi}+Nu|\ensuremath{\xi}{|}^{2}\ensuremath{\xi}$. The physics is then described in a kind of interaction picture, called the condensate picture, in which the phonon operator can be expressed as $\ensuremath{\chi}(\mathbf{x},t)={\ensuremath{\sum}}_{k}{\ensuremath{\xi}}_{k}(\mathbf{x},t){\ensuremath{\alpha}}_{k},$ where the operators ${\ensuremath{\alpha}}_{k}$ are time-independent annihilation operators, and the state vector has a time evolution described by a Schr\"odinger equation in which the Hamiltonian is a time-dependent quadratic form in the phonon creation and annihilation operators, whose coefficients are explicitly determined in terms of the time-dependent condensate wave function $\ensuremath{\xi}(\mathbf{x},t)$.
We consider a system of N interacting bosons in the mean-field scaling regime and construct corrections to the Bogoliubov dynamics that approximate the true N-body dynamics in norm to arbitrary precision. The N-independent corrections are given in terms of the solutions of the Bogoliubov and Hartree equations and satisfy a generalized form of Wick's theorem. We determine the n-point correlation functions of the excitations around the condensate, as well as the reduced densities of the N-body system, to arbitrary accuracy, given only the knowledge of the two-point functions of a quasi-free state and the solution of the Hartree equation. In this way, the complex problem of computing all n-point correlation functions for an interacting N-body system is essentially reduced to the problem of solving the Hartree equation and the PDEs for the Bogoliubov two-point functions.
This thesis is about the derivation of effective mean field equations and their next-order corrections starting from nonrelativistic many-body quantum theory. Mean field equations provide an approximate ansatz for the description of interacting many-particle systems. In this ansatz the interaction between the particles is replaced by a self-consistent external potential leading to an effective one-body description of the many-particle system. Next-order corrections provide an approximation which goes one step further and tries to capture also subleading effects that are not resolved by the mean field ansatz. We present mathematical proofs for the validity of such effective theories for different models that are motivated, e.g., from the theory of ultracold atoms (the bosonic Hartree equation and the corresponding Bogoliubov theory) and from plasma physics (the motion of a tracer particle through a degenerate and dense electron gas). Starting from a many-body Schrödinger equation, our goal is to show that the solutions converge in a particular limit to the solutions to an effective mean field equation and its next-order corrections. After a short introduction and a summary in Chapter one, we present the main part of this work in three self-contained chapters. In Chapter two we analyze the dynamics of a large number N of nonrelativistic bosons in the weak coupling limit, i.e., for a coupling constant g_N=1/N. It is well known that in the limit of infinite particle number, the Hartree equation emerges as an effective one-particle theory of the Bose gas. This is closely related to the remarkable physical phenomenon of Bose-Einstein condensation at low temperature, namely that the majority of particles in a Bose gas occupies the same copy of a single one-particle quantum state. Our emphasis lies in the description of the few particles that fluctuate around the Bose-Einstein condensate. We show convergence of the fully interacting dynamics to an auxiliary time evolution in the norm of the N-particle space. This result allows us to prove several other assertions. Among other things, it is used to derive the Hartree equation with optimal speed of convergence 1/N for initial states that are close to ground states of interacting systems and also to prove convergence of the N-particle solution towards a time evolution obtained from the Bogoliubov Hamiltonian on Fock space. Chapter three is about the low energy properties of the weakly interacting homogeneous Bose gas. Here, we derive a novel estimate for low energy eigenfunctions stating that the probability for finding l particles out of their total number N not in the condensate is exponentially small in the number l. Using this bound, we then prove that the ground state wave function of the microscopic model satisfies certain quasifree type properties. The exponential decay is moreover used to provide an alternative proof for the validity of Bogoliubov's approximation for the low-lying energy eigenvalues. Bogoliubov theory states that the excitation energies of the Bose gas are given by excitations of free quasiparticles obeying an effective energy-momentum dispersion relation which is linear for small momentum. The linearity of the effective dispersion relation is an essential ingredient for the explanation of the superfluid character of the Bose gas. In Chapter four we study the time evolution of a single particle coupled through a pair potential to a dense and homogeneous ideal Fermi gas in two spatial dimensions. This type of model is well known in plasma physics where it is used to describe the energy loss of ions moving through a dense and degenerate electron gas. We analyze the model for a coupling parameter g=1 and prove closeness of the time evolution to an effective dynamics for large densities of the gas and for long time scales of the order of some power of the density. The effective dynamics is generated by the free Hamiltonian with a large but constant energy shift. To leading order, this energy shift is given by the spatially homogeneous mean field potential produced by the gas particles, whereas at next-to-leading order, one has to consider an additional correction to the mean field energy which is due to so-called recollision processes.
A simple model of a boson system is considered for which the exact Schr\"odinger equation reduces to a difference equation which can be solved numerically. Application of the Bogoliubov method and comparison of its results with the numerical results then yield some insight into the validity of the Bogoliubov approximations. The simple model considered has, in the absence of interactions, only a zero energy state and two states of unit energy available to each boson. Initially there is assumed to be no interaction between bosons in the degenerate excited states and all existing interactions are assumed to be repulsive. The ground-state energy is calculated in the Bogoliubov approximation, with and without the depletion effect considered, and in another numerical approximation. These results and the results of the numerical solution of the exact Schr\"odinger equation converge to the Bogoliubov result with depletion ignored when the number of particles in the system approaches infinity. It is surprising to note that, for the interaction strengths considered, the Bogoliubov result is within 3% of the numerical result for as few as 32 particles in the system, and within 10% for only 4 particles. A modification of the above system is considered in which there exists an additional two-body interaction between particles in the degenerate excited states which may be attractive or repulsive. It is shown that the ground-state energy, with this additional interaction present, deviates from the Bogoliubov value linearly with the strength of the added interaction, i.e., $W={W}_{\mathrm{Bog}}+\ensuremath{\alpha}F$ (with F the strength parameter of the interaction). The factor $\ensuremath{\alpha}$ is found to be small and constant over a wide range of F and in this range the deviation of W from the Bogoliubov value is small. There is, however, a transition point FT, beyond which $\ensuremath{\alpha}$ is constant and large and the usual Bogoliubov approximation is invalid for interactions more attractive than that characterized by FT. A Bogoliubov-like approximation is shown to be quite accurate in this region. It is then shown that $F_{T}^{\ensuremath{-}1}$ is a linear function of the number of particles in the system.
Mean-field Hartree theory is a central tool for mapping interacting many-body dynamics into an effective nonlinear one-particle evolution. This approximation has been also employed when the Hamiltonian that governs the many-body dynamics is not Hermitian. Indeed, non-Hermitian Hamiltonians model particle gain/loss or the evolution of open quantum systems between consecutive quantum jumps. Furthermore, the validity of the Hartree approximation for generic non-Hermitian Hamiltonians lies at the basis of a quantum algorithm for nonlinear differential equations, where the nonlinear equation is mapped into a many-body Schr\"odinger equation, which may be non-Hermitian. In this application, the mean-field approximation can be seen as a linearization method, and at the end of the algorithm, the obtained linear system is solved using the Harrow-Hassidim-Lloyd (HHL) algorithm. The non-Hermitian mean-field Hartree approximation is far from being completely understood, and no rigorous results justify its applications. Instead, it is usually presented as a heuristic extension of the Hermitian case. In the first part of this thesis, we show that this approximation can fail. We consider the most general bosonic mean-field Hamiltonian with two-body interactions and we prove that, if the Hamiltonian is not Hermitian, the Hartree equation does not capture the correct second time derivative of the one-particle marginal state at t=0 in the limit of infinitely many particles. We construct a series of examples that we can solve analytically or numerically, which support the failure of the Hartree approximation and give further insight into the new phenomena that arise in non-Hermitian physics. Furthermore, we consider the mean-field evolution of open quantum systems and we show how to use the mean-field approximation of open quantum systems as a linearization method of nonlinear differential equations. In the second part of this thesis, we study the mean-field dynamics of a Hermitian system of N interacting bosons starting from an initially condensed state. For a broad class of mean-field Hamiltonians, including models with arbitrary bounded interactions and models with unbounded interaction potentials, we prove that the probability of having n particles outside the condensate decays exponentially in n for any finite evolution time. Our results strengthen previously known bounds that provide only polynomial control on the probability of having n excitations. Finally, we consider the HHL algorithm. Several circuit-level variants have been proposed to simplify its implementation, including constructions in which the clock register is factorized via Hadamard gates to reduce circuit depth and entanglement. We provide a rigorous analysis of the convergence of the output towards the ideal solution, and we show that this commonly deployed variant can fundamentally alter the asymptotic convergence of the algorithm. This phenomenon is not a finite-size artifact and compromises the correctness guarantees of the factorized-clock implementation. We provide an analytic characterization of the underlying mechanism and propose a minimal and experimentally feasible modification that suffices to restore convergence while preserving the practical advantages of the simplified circuit. Our results clarify an overlooked correctness issue in a widely used HHL implementation pattern and delineate the conditions under which simplified realizations faithfully reproduce the intended algorithmic behavior.