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arXiv:2109.06393 · Physical Review A

Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states

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

Published Mar 31, 2022• 35 citations
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Abstract

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.

DOI
10.1103/physreva.105.l030202

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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 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 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 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.
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.
In order to model realistic quantum devices it is necessary to simulate quantum systems strongly coupled to their environment. To date, most understanding of open quantum systems is restricted either to weak system-bath couplings or to special cases where specific numerical techniques become effective. Here we present a general and yet exact numerical approach that efficiently describes the time evolution of a quantum system coupled to a non-Markovian harmonic environment. Our method relies on expressing the system state and its propagator as a matrix product state and operator, respectively, and using a singular value decomposition to compress the description of the state as time evolves. We demonstrate the power and flexibility of our approach by numerically identifying the localisation transition of the Ohmic spin-boson model, and considering a model with widely separated environmental timescales arising for a pair of spins embedded in a common environment.