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Non-Markovian Stochastic Schr\"odinger Equation: Matrix Product State Approach

Xing Bao Gao, Jiajun Ren, Alexander Eisfeld, Zhigang Shuai

Published Sep 14, 2021• 0 citations
OpenAlex

Abstract

We derive a hierarchy of matrix product states (HOMPS) method which is numerically exact and efficient for general non-Markovian dynamics in open quantum system. This HOMPS is trying to attack the exponential wall issue in the recently developed hierarchy of pure states (HOPS) scheme with two steps: a. finding an effective time-dependent Schrodinger equation which is equivalent to HOPS, b. propagating this equation within matrix product states/operators (MPS/MPO) representation. HOMPS works in linear form and takes into account finite temperature effect straightforwardly from the initial pure state. Applications of HOMPS to spin-boson model covering both high and low temperatures are provided, demonstrating the validity and efficiency of the new approach.

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We derive a hierarchy of matrix product states (HOMPS) method which is numerically exact and efficient for general non-Markovian dynamics in open quantum system. This HOMPS is trying to attack the exponential wall issue in the recently developed hierarchy of pure states (HOPS) scheme with two steps: a. finding an effective time-dependent Schrodinger equation which is equivalent to HOPS, b. propagating this equation within matrix product states/operators (MPS/MPO) representation. HOMPS works in linear form and takes into account finite temperature effect straightforwardly from the initial pure state. Applications of HOMPS to spin-boson model covering both high and low temperatures are provided, demonstrating the validity and efficiency of the new approach.
We derive a stochastic hierarchy of matrix product states (HOMPS) for non-Markovian dynamics in an open quantum system at finite temperature, which is numerically exact and efficient. HOMPS is obtained from the recently developed stochastic hierarchy of pure states (HOPS) by expressing HOPS in terms of formal creation and annihilation operators. The resulting stochastic first-order differential equation is then formulated in terms of matrix product states and matrix product operators. In this way the exponential complexity of HOPS can be reduced to scale polynomial with the number of particles. The validity and efficiency of HOMPS is demonstrated for the spin-boson model and long chains where each site is coupled to a structured, strongly non-Markovian environment.
We derive a hierarchy of stochastic evolution equations for pure states (quantum trajectories) for open quantum system dynamics with non-Markovian structured environments. This hierarchy of pure states (HOPS) is generally applicable and provides the exact reduced density operator as an ensemble average over normalized states. The corresponding nonlinear equations are presented. We demonstrate that HOPS provides an efficient theoretical tool and apply it to the spin-boson model, the calculation of absorption spectra of molecular aggregates, and energy transfer in a photosynthetic pigment-protein complex.
Based on the path integral approach, we derive a new realization of the exact non-Markovian stochastic Schrödinger equation (SSE). The main difference from the previous non-Markovian quantum state diffusion (NMQSD) method is that the complex Gaussian stochastic process used for the forward propagation of the wave function is correlated, which may be used to reduce the amplitude of the non-Markovian memory term at high temperatures. The new SSE is then written into the recently developed hierarchy of pure states scheme, in a form that is more closely related to the hierarchical equation of motion approach. Numerical simulations are then performed to demonstrate the efficiency of the new method.
We show that the general and numerically exact Hierarchy of Pure States method (HOPS) is very well applicable to calculate the reduced dynamics of an open quantum system. In particular, we focus on environments with a sub-Ohmic spectral density (SD) resulting in an algebraic decay of the bath correlation function (BCF). The universal applicability of HOPS, reaching from weak to strong coupling for zero and nonzero temperature, is demonstrated by solving the spin-boson model for which we find perfect agreement with other methods, each one suitable for a special regime of parameters. The challenges arising in the strong coupling regime are not only reflected in the computational effort needed for the HOPS method to converge but also in the necessity for an importance sampling mechanism, accounted for by the nonlinear variant of HOPS. In order to include nonzero-temperature effects in the strong coupling regime we found that it is highly favorable for the HOPS method to use the zero-temperature BCF and include temperature via a stochastic Hermitian contribution to the system Hamiltonian.
We propose and analyze a novel numerical framework for the non-Markovian stochastic Schrödinger equation (NMSSE) based on a low-rank approximation of the bath correlation functions. By decomposing the memory kernel into a finite-dimensional representation, we derive a truncated system of hierarchical equations that effectively balances computational tractability with physical fidelity. A rigorous convergence analysis is established for the hierarchical framework under mild assumptions. We demonstrate that our formulation serves as a mathematical generalization of the Hierarchy of Pure States (HOPS), encompassing it as a special case while offering a more flexible representation of non-Markovian effects. Numerical experiments across several benchmark models are presented to illustrate the validity and efficacy of the proposed method.
This paper presents an efficient algorithm for the time evolution of open quantum many-body systems using matrix-product states (MPS) proposing a convenient structure of the MPS-architecture, which exploits the initial state of system and reservoir. By doing so, numerically expensive re-ordering protocols are circumvented. It is applicable to systems with a Markovian type of interaction, where only the present state of the reservoir needs to be taken into account. Its adaption to a non-Markovian type of interaction between the many-body system and the reservoir is demonstrated, where the information backflow from the reservoir needs to be included in the computation. Also, the derivation of the basis in the quantum stochastic Schrödinger picture is shown. As a paradigmatic model, the Heisenberg spin chain with nearest-neighbor interaction is used. It is demonstrated that the algorithm allows for the access of large systems sizes. As an example for a non-Markovian type of interaction, the generation of highly unusual steady states in the many-body system with coherent feedback control is demonstrated for a chain length of N=30.