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arXiv:2410.16091 · Physical Review Research

Neural quantum propagators for driven-dissipative quantum dynamics

Jiaji Zhang, Carlos L. Benavides-Riveros, Lipeng Chen

Published Jan 21, 2025• 10 citations
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Abstract

Describing the dynamics of strong-laser driven open quantum systems is a very challenging task that requires the solution of highly involved equations of motion. While machine learning techniques are being applied with some success to simulate the time evolution of individual quantum states, their use to approximate time-dependent operators (that can evolve various states) remains largely unexplored. In this work, we develop driven (NQP), a universal neural network framework that solves driven-dissipative quantum dynamics by approximating propagators rather than wave functions or density matrices. NQP can handle arbitrary initial quantum states, adapt to various external fields, and simulate long-time dynamics, even when trained on far shorter time windows. Furthermore, by appropriately configuring the external fields, our trained NQP can be transferred to systems governed by different Hamiltonians. We demonstrate the effectiveness of our approach by studying the spin-boson and the three-state transition Gamma models.

DOI
10.1103/physrevresearch.7.l012013

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Describing the dynamics of strong-laser driven open quantum systems is a very challenging task that requires the solution of highly involved equations of motion. While machine learning techniques are being applied with some success to simulate the time evolution of individual quantum states, their use to approximate time-dependent operators (that can evolve various states) remains largely unexplored. In this work, we develop driven (NQP), a universal neural network framework that solves driven-dissipative quantum dynamics by approximating propagators rather than wave functions or density matrices. NQP can handle arbitrary initial quantum states, adapt to various external fields, and simulate long-time dynamics, even when trained on far shorter time windows. Furthermore, by appropriately configuring the external fields, our trained NQP can be transferred to systems governed by different Hamiltonians. We demonstrate the effectiveness of our approach by studying the spin-boson and the three-state transition Gamma models.
The accurate (or even approximate) solution of the equations that govern the dynamics of dissipative quantum systems remains a challenging task in quantum science. While several algorithms have been designed to solve those equations with different degrees of flexibility, they rely mainly on highly expensive iterative schemes. Most recently, deep neural networks have been used for quantum dynamics, but current architectures are highly dependent on the physics of the particular system and usually limited to population dynamics. Here we introduce an artificial-intelligence-based surrogate model that solves dissipative quantum dynamics by parametrizing quantum propagators as Fourier neural operators, which we train using both data set and physics-informed loss functions. Compared with conventional algorithms, our quantum neural propagator avoids time-consuming iterations and provides a universal superoperator that can be used to evolve any initial quantum state for arbitrarily long times. To illustrate the wide applicability of the approach, we employ our quantum neural propagator to compute the population dynamics and time-correlation functions of the Fenna-Matthews-Olson complex.
Conventional approaches to simulating quantum many-body dynamics produce a single trajectory: if the Hamiltonian or the initial state is changed, the computation must be re-performed. Recent efforts toward foundation models have begun to address this limitation, yet existing methods transfer across either Hamiltonians or initial states, but not both. In this work, we introduce the Universal Neural Propagator (UNP), a single, unified model that learns the functional mapping from driving protocols to time-evolution propagators. Trained in an entirely self-supervised way, a single UNP model predicts dynamics across a function space of driving protocols and an exponentially large Hilbert space of initial states simultaneously. We benchmark on a two-dimensional driven Ising model and demonstrate the UNP's accuracy and transferability across product and entangled initial states, as well as for both in- and out-of-distribution driving protocols. The UNP remains accurate at system sizes beyond exact diagonalization, and can be efficiently fine-tuned across all initial states using observable data. By shifting the object of learning from quantum states to operators, this work opens a route toward transferable simulation of driven quantum matter.
Capturing the dynamics of quantum many-body systems under time-dependent driving protocols is a central challenge for numerical simulations. Existing methods such as tensor networks and time-dependent neural quantum states, however, must be re-run for every protocol. In this work, we introduce the Neural Operator Quantum State (NOQS) as a foundation model for quantum dynamics. Rather than solving the Schrödinger equation for individual trajectories, our approach aims to \emph{learn the solution operator} that maps entire driving protocols to time-evolved quantum states. Once trained, the NOQS predicts time evolution under unseen protocols in a single forward pass, requiring no additional optimization. We validate NOQS on the two-dimensional Ising model with time-dependent longitudinal and transverse fields, demonstrating accurate prediction not only for unseen in-distribution protocols, but also for qualitatively different, out-of-distribution functional forms of driving. Further, a single NOQS model can be transferred between different temporal resolutions, and can be efficiently fine-tuned with sparse experimental measurements to improve predictions across all observables at negligible cost. Our work introduces a new paradigm for quantum dynamics simulation and provides a practical computational-experimental interface for driven quantum systems.
The accurate solution of dissipative quantum dynamics plays an important role in the simulation of open quantum systems. Here, we propose a machine learning-based universal solver for the hierarchical equations of motion, one of the most widely used approaches which takes into account non-Markovian effects and nonperturbative system-environment interactions in a numerically exact manner. We develop a neural quantum propagator model by utilizing the neural network architecture, which avoids time-consuming iterations and can be used to evolve any initial quantum state for arbitrarily long times. To demonstrate the efficacy of our model, we apply it to the simulation of population dynamics and linear and two-dimensional spectra of the Fenna-Matthews-Olson complex.
Exact numerical simulations of dynamics of open quantum systems often require immense computational resources. We demonstrate that a deep artificial neural network composed of convolutional layers is a powerful tool for predicting long-time dynamics of open quantum systems provided the preceding short-time evolution of a system is known. The neural network model developed in this work simulates long-time dynamics efficiently and accurately across different dynamical regimes from weakly damped coherent motion to incoherent relaxation. The model was trained on a data set relevant to photosynthetic excitation energy transfer and can be deployed to study long-lasting quantum coherence phenomena observed in light-harvesting complexes. Furthermore, our model performs well for the initial conditions different than those used in the training. Our approach reduces the required computational resources for long-time simulations and holds the promise for becoming a valuable tool in the study of open quantum systems.
In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master equation. However, solving this master equation for quantum many-body systems becomes exceedingly hard due to the high dimension of the Hilbert space. Here we present an approach to the effective simulation of the dynamics of open quantum many-body systems based on machine-learning techniques. We represent the mixed many-body quantum states with neural networks in the form of restricted Boltzmann machines and derive a variational Monte Carlo algorithm for their time evolution and stationary states. We document the accuracy of the approach with numerical examples for a dissipative spin lattice system.