Splitting methods constitute a widely used class of numerical integrators for ordinary and partial differential equations, particularly well suited to problems that can be decomposed into simpler subproblems. High-order splitting schemes are available that achieve high accuracy while preserving key qualitative properties of the underlying dynamical system, and are successfully used across a broad range of fields. In this work, we present a systematic analysis of both local and global errors arising from arbitrary splitting methods applied to unitary problems. Two complementary types of error estimates are derived. The first is expressed in terms of operator norms, while the second is formulated using norms of commutators and can, under suitable assumptions, be extended to certain classes of unbounded operators. Special attention is devoted to the case where only two operators are involved. The theoretical results are illustrated by deriving explicit error bounds for some representative schemes.
Splitting methods constitute a widely used class of numerical integrators for ordinary and partial differential equations, particularly well suited to problems that can be decomposed into simpler subproblems. High-order splitting schemes are available that achieve high accuracy while preserving key qualitative properties of the underlying dynamical system, and are successfully used across a broad range of fields. In this work, we present a systematic analysis of both local and global errors arising from arbitrary splitting methods applied to unitary problems. Two complementary types of error estimates are derived. The first is expressed in terms of operator norms, while the second is formulated using norms of commutators and can, under suitable assumptions, be extended to certain classes of unbounded operators. Special attention is devoted to the case where only two operators are involved. The theoretical results are illustrated by deriving explicit error bounds for some representative schemes.
Efficient error estimates for the Trotter product formula are central in quantum computing, mathematical physics, and numerical simulations. However, the Trotter error's dependency on the input state and its application to unbounded operators remains unclear. Here, we present a general theory for error estimation, including higher-order product formulas, with explicit input state dependency. Our approach overcomes two limitations of the existing operator-norm estimates in the literature. First, previous bounds are too pessimistic as they quantify the worst-case scenario. Second, previous bounds become trivial for unbounded operators and cannot be applied to a wide class of Trotter scenarios, including atomic and molecular Hamiltonians. Our method enables analytical treatment of Trotter errors in chemistry simulations, illustrated through a case study on the hydrogen atom. Our findings reveal the following: (i) for states with fat-tailed energy distribution, such as low-angular-momentum states of the hydrogen atom, the Trotter error scales worse than expected (sublinearly) in the number of Trotter steps; (ii) certain states do not admit an advantage in the scaling from higher-order Trotterization and, thus, the higher-order Trotter hierarchy breaks down for these states, including the hydrogen atom's ground state; (iii) the scaling of higher-order Trotter bounds might depend on the order of the Hamiltonians in the Trotter product for states with fat-tailed energy distribution. Physically, the enlarged Trotter error is caused by the atom's ionization due to the Trotter dynamics. Mathematically, we find that certain domain conditions are not satisfied by some states so higher moments of the potential and kinetic energies diverge. Our analytical error analysis agrees with numerical simulations, indicating that we can estimate the state-dependent Trotter error scaling genuinely. Published by the American Physical Society 2024
The year 2025 marks the 100 and 30 years anniversaries of the discovery of Bose--Einstein condensation and its successful experimental realisation. Inspired by these important research achievements, a conceptually simple approach is proposed to facilitate reliable and efficient numerical simulations. The structure of the underlying systems of coupled Gross--Pitaevskii equations suggests the use of optimised high-order operator splitting methods for dynamical evolution and ground state computation. A second-order barrier, however, prevents the applicability of standard operator splitting methods for both, time evolution as well as imaginary time propagation. An innovative alternative approach accomplishes the design of novel modified operator splitting methods that remain stable under moderate smallness assumptions on the time increments. The core idea is to incorporate commutators of the defining differential and nonlinear multiplication operators, since this permits to fulfill the basic stability requirement of positive method coefficients. Further improvements with respect to convergence at the targeted precision arise from automatic adjustments of the time stepsizes by an inexpensive local error control. The presented numerical experiments confirm the favourable performance of a specific fourth-order modified operator splitting method. Amongst others, it is demonstrated that the excellent mass and energy conservation in long-term evolutions, intrinsic attributes of geometric numerical integrators for Hamiltonian systems, is maintained for a sensible variation of the time stepsizes. Moreover, the benefits of adaptive higher-order approximations in ground state computations are illustrated.
Unitary integration is a numerical method that preserves the structure of the quantum Liouville equation by evolving the density via unitary transformations. Unitary integrators preserve the kinematic invariants C(sub j) = trp(sup j), j = 1,..., n to all orders in the time step. Here we extend unitary integration to weakly dissipative systems. We apply the technique of operator splitting, using a unitary integrator for the Hamiltonian evolution and a conventional integrator for the dissipative piece. In this way, we guarantee that all dissipation and decoherence (variation of the C(sub j)) is due to the new non-Hamiltonian terms and not to any numerical artifacts. We illustrate the method with examples.
Splitting methods are among the most classical and fundamental tools for the simulation of quantum dynamics, and their importance has grown further with the rise of quantum computing. In this work, we analyze the Schrödinger equation with Yukawa potential, a physically relevant and widely used model potential. It may be viewed as a Coulomb interaction with exponential decay at spatial infinity, preserving the Coulomb singularity at the origin while removing the long-range Coulomb tail. We prove that the operator splitting for this unbounded Hamiltonian achieves a global 1/4-order convergence rate in the time step for many-body Yukawa interactions, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in H2(R3N), the natural domain of the Hamiltonian, and our numerical experiments are consistent with the theoretical estimates. To identify the sharp obstruction behind this rate, we prove a short-time lower bound in the one-body setting of order t5/4 for the one-step error, which rules out any uniform global estimate of order better than 1/4 in general. This agreement with the optimal 1/4 rate in the Coulomb case is particularly interesting, as Yukawa potential is short-ranged compared to Coulomb potential. For the many-body upper bound, one of the new technical ingredients is the explicit polynomial-in-system-size Sobolev estimates of many-body Yukawa systems. These estimates are crucial for obtaining fully a priori bounds that depend only on the norms of the initial states, rather than on the solution at time t. For the one-body lower bound, we leverage a new analysis argument based on Fourier analysis and Kato smoothing.
Abstract. We propose high-order compact splitting Fourier spectral methods to compute the dynamics of dipolar Bose–Einstein condensates (BECs) with arbitrary-angle rotation. The Hamiltonian is split into a linear part that consists of the Laplace and rotation and a nonlinear part that includes all the remaining terms. For the linear subproblem, we factorize the linear operator into a product of simple suboperators using the exact classical-quantum correspondence and semigroups decomposition, and these suboperators are integrated exactly in either physical or phase space. Importantly, we first derive explicit formulas for the splitting coefficients originally obtained by numerically solving a nonlinear system. The nonlinear part is solved exactly in physical space, and the convolution-type nonlocal potential with a singular kernel is computed via the Far-field Smooth Approximation (FSA) method with spectral accuracy. This “compact” splitting, involving only two operators, significantly simplifies the design of high-order schemes. Our method achieves high-order temporal precision and spectral spatial accuracy with near-optimal efficiency, and it is explicit, easy to implement and unconditionally stable. In addition, we derive some dynamical properties and conduct a comprehensive investigation, including accuracy confirmation, property verification, interaction of quantized vortices, and dynamics under honeycomb potential.
Abstract. We analyze the Schrödingerization method for quantum simulation of a general class of nonunitary dynamics with inhomogeneous source terms. The Schrödingerization technique, introduced in [S. Jin, N. Liu, and Y. Yu, Phys. Rev. Lett., 133 (2024), 230602], transforms any linear ordinary and partial differential equations with nonunitary dynamics into a system under unitary dynamics via a warped phase transition that maps the equations into a higher dimension, making them suitable for quantum simulation. This technique can also be applied to these equations with inhomogeneous terms modeling source or forcing terms, or boundary and interface conditions, and discrete dynamical systems such as iterative methods in numerical linear algebra, through extra equations in the system. Difficulty arises with the presence of inhomogeneous terms since they can change the stability of the original system. In this paper, we systematically study—both theoretically and numerically—the important issue of recovering the original variables from the Schrödingerized equations, even when the evolution operator contains unstable modes. We show that even with unstable modes, one can still construct a stable scheme; however, to recover the original variable, one needs to use suitable data in the extended space. We analyze and compare both the discrete and continuous Fourier transforms used in the extended dimension and derive corresponding error estimates, which allow one to use the more appropriate transform for specific equations. We also provide a smoother initialization for the Schrödingerized system to gain higher-order accuracy in the extended space. We homogenize the inhomogeneous terms with a stretch transformation, making it easier to recover the original variable. Our recovery technique also provides a simple and generic framework to solve general ill-posed problems in a computationally stable way.