The aim of this work is to provide a new conceptually and practically useful method of obtaining the time development and particularly the decay of quantum states initially localized on a domain with dynamically open boundaries. A projection operator derivation and a Markoffian approximation is used to obtain an effective Hamiltonian capable of describing the dynamics on the open domain. The basic algebra is implemented for one dimensional systems and a series of test calculations presented which serve to verify the validity of the approximations and illustrate the accuracy of the new procedure. The absorbing boundary method developed here bears some resemblance to the optical potential methods and the Feshbach projection scheme used in scattering theory and can be applied to dissociation and ionization processes as well as to scattering processes.
The aim of this work is to provide a new conceptually and practically useful method of obtaining the time development and particularly the decay of quantum states initially localized on a domain with dynamically open boundaries. A projection operator derivation and a Markoffian approximation is used to obtain an effective Hamiltonian capable of describing the dynamics on the open domain. The basic algebra is implemented for one dimensional systems and a series of test calculations presented which serve to verify the validity of the approximations and illustrate the accuracy of the new procedure. The absorbing boundary method developed here bears some resemblance to the optical potential methods and the Feshbach projection scheme used in scattering theory and can be applied to dissociation and ionization processes as well as to scattering processes.
Abstract. Quantum dynamics, typically expressed in the form of a time-dependent Schrödinger equation with a Hermitian Hamiltonian, is a natural application for quantum computing. However, when simulating quantum dynamics that involves the emission of electrons, it is necessary to use artificial boundary conditions (ABCs) to confine the computation within a fixed domain. The introduction of ABCs alters the Hamiltonian structure of the dynamics, and existing quantum algorithms cannot be directly applied since the evolution is no longer unitary. The current paper utilizes a recently introduced Schrödingerization method that converts non-Hermitian dynamics into a Schrödinger form for the artificial boundary problems [S. Jin, N. Liu, and Y. Yu, Quantum Simulation of Partial Differential Equations via Schrödingerisation, preprint, arXiv:2212.13969 , 2022], [S. Jin, N. Liu, and Y. Yu, Phys. Rev. A, 108 (2023), 032603]. We implement this method for three types of ABCs, including the complex absorbing potential technique, perfectly matched layer methods, and Dirichlet-to-Neumann approach. We analyze the query complexity of these algorithms and perform numerical experiments to demonstrate the validity of this approach. This helps to bridge the gap between available quantum algorithms and computational models for quantum dynamics in unbounded domains.
In quantum physics, the theoretical study of unbound many-body systems is typically quite demanding, owing to the combination of their large spatial extension and the so-called curse of dimensionality. Often, such systems are studied on truncated numerical domains---at the cost of information. Here we present methods for calculating differential probabilities for unbound particles which are subject to a complex absorbing potential. In addition to attenuating outgoing waves, the absorber is also used to probe them by projection onto single-particle scattering states, thus rendering the calculation of multiparticle scattering states superfluous. Within formalism based on the Lindblad equation, singly differential spectra from subsequent absorptions are obtained by resolving the dynamics of the remaining particles after the first absorption. While the framework generalizes naturally to any number of particles, explicit, compact, and intuitive expressions for the differential probability distributions are derived for the two-particle case. The applicability of the method is illustrated by numerical examples involving two-particle model-systems. These examples, which address scattering and photoionization, demonstrate how energy distributions of unbound particles may be determined on numerical domains considerably smaller than the actual extension of the system.
A Bose-Hubbard Hamiltonian, modeling cold bosons in an optical lattice, is used to simulate the dynamics of interacting open quantum systems as subsystems a larger closed system, avoiding complications like the introduction of baths, complex absorbing potentials or absorbing boundaries. The numerically exact unitary dynamics is compared with effective descriptions of the subsystems based on non-Hermitian Hamiltonians or Lindblad master equations. The validity of popular models with constant decay rates is explicitly analyzed for decaying single and double wells. In addition we present a discrete lattice version of the Siegert approximation method for calculating decay rates.
Basic notions and theWigner–Weisskopf theory Although the notions of bound states, scattering and quantum transitions are well defined in the quantum theory, the description of an unstable system, involved in the process of decay, has remained an outstanding issue for many years. The problem is fundamental, since it concerns the nature of irreversible processes, one of the most important issues in statistical mechanics and the theme that is central to this book. The theory of decay is intimately connected with scattering theory and necessarily contains mathematical ideas and methods. We shall try to explain these points carefully as we get to them. We treat elsewhere in the book the ideas of Boltzmann, Van Hove and Prigogine on irreversible phenomena. The tools that are developed there are basically approximate, although very useful. One can argue that the basic rigorous characteristic of an irreversible process is that, as represented in terms of the evolution of a state in the Hilbert space of the quantum theory, it must be a semigroup. This type of evolution, resulting in an operation Z ( t ) on a state ψ , should satisfy the property Z ( t 2 ) Z ( t 1 ) = Z ( t 1 + t 2 ). (17.1) The argument is as follows. If the system evolves in time t 1 and is stopped, then evolves further at time t 2 , since the process has no memory, the total evolution should be as if the system evolved from the initial state to a state at t 1 + t 2 independently of the fact that it was done in two stages (Piron, 1976). Since the process is irreversible, the operator Z ( t ) may have no inverse. Such an evolution is called a semigroup . As we shall see, it is not possible to obtain such an evolution law in the framework of the standard quantum theory (Horwitz et al. , 1971), but recently much work has been done, and methods have been developed, based on ideas of Sz.-Nagy and Foias (1976), such as the theory of Lax and Phillips (1967) and its extension to the quantum theory (Strauss et al. , 2000) in which semigroup evolution can be achieved.
In numerical studies of the dynamics of unbound quantum mechanical systems, absorbing boundary conditions are frequently applied. Although this certainly provides a useful tool in facilitating the description of the system, its applications to systems consisting of more than one particle are problematic. This is due to the fact that all information about the system is lost upon the absorption of one particle; a formalism based solely on the Schrödinger equation is not able to describe the remainder of the system as particles are lost. Here we demonstrate how the dynamics of a quantum system with a given number of identical fermions may be described in a manner which allows for particle loss. A consistent formalism which incorporates the evolution of sub-systems with a reduced number of particles is constructed through the Lindblad equation. Specifically, the transition from an N -particle system to an ( N − 1)-particle system due to a complex absorbing potential is achieved by relating the Lindblad operators to annihilation operators. The method allows for a straight forward interpretation of how many constituent particles have left the system after interaction. We illustrate the formalism using one-dimensional two-particle model problems.
We propose a new path-integration calculation method to treat the time evolution of a wavefunction within the framework of the real-space finite-difference formalism, and also develop an effective scheme to compute the scattering wavefunction for an incident electron with arbitrary energy, in which an impulse wavefunction is adopted as an initial state of the time evolution. In this method, once the time evolution of the initial impulse wavefunction is calculated, all of the solutions in the scattering problem can be derived by means of Fourier analysis of the time-evolved wavefunction, which leads to a reduction of the calculation time. In order to test the applicability of our newly developed simulation procedures, we implemented simulations for the one-dimensional scattering problem. Each simulation showed the usefulness of the present scheme by yielding the steady scattering states in agreement with exact ones.