We introduce a classical computational method for quantum dynamics that relies on a global-in-time variational principle. Unlike conventional time-stepping approaches, our scheme computes the entire state trajectory over a finite time window by minimizing a loss function that enforces Schrödinger's equation. The variational state is parametrized with a Galerkin-inspired Ansatz based on a time-dependent linear combination of time-independent neural quantum states. This structure is particularly well-suited for exploring long-time dynamics and enables bounding the error with the exact evolution via the global loss function. We showcase the method by simulating global quantum quenches in the paradigmatic transverse-field Ising model in both 1D and 2D, uncovering signatures of ergodicity breaking and the absence of thermalization in two dimensions. Overall, our method is competitive compared to state-of-the-art time-dependent variational approaches, while unlocking previously inaccessible dynamical regimes of strongly interacting quantum systems.
We introduce a classical computational method for quantum dynamics that relies on a global-in-time variational principle. Unlike conventional time-stepping approaches, our scheme computes the entire state trajectory over a finite time window by minimizing a loss function that enforces Schrödinger's equation. The variational state is parametrized with a Galerkin-inspired Ansatz based on a time-dependent linear combination of time-independent neural quantum states. This structure is particularly well-suited for exploring long-time dynamics and enables bounding the error with the exact evolution via the global loss function. We showcase the method by simulating global quantum quenches in the paradigmatic transverse-field Ising model in both 1D and 2D, uncovering signatures of ergodicity breaking and the absence of thermalization in two dimensions. Overall, our method is competitive compared to state-of-the-art time-dependent variational approaches, while unlocking previously inaccessible dynamical regimes of strongly interacting quantum systems.
Abstract Simulating the dynamics of many-body quantum systems is a significant challenge, especially in higher dimensions where entanglement grows rapidly. Neural quantum states (NQS) offer a promising tool for representing quantum wavefunctions, but their application to time evolution faces scaling challenges. We introduce the time-dependent neural quantum state (t-NQS), a novel approach incorporating explicit time dependence into the neural network ansatz. This framework optimizes a single, time-independent set of parameters to solve the time-dependent Schrödinger equation across an entire time interval. We detail an autoregressive, attention-based transformer architecture and techniques for extending the model’s applicability. To benchmark and demonstrate our method, we simulate quench dynamics in the 2D transverse field Ising model and the time-dependent preparation of the 2D antiferromagnetic state in a Heisenberg model, demonstrating state of the art performance, scalability, and extrapolation to unseen intervals. These results establish t-NQS as a powerful framework for exploring quantum dynamics in strongly correlated systems.
The representation of a quantum wave function as a neural network quantum state (NQS) provides a powerful variational ansatz for finding the ground states of many-body quantum systems. Nevertheless, due to the complex variational landscape, traditional methods often employ the computation of quantum geometric tensor, consequently complicating optimization techniques. Contributing to efforts aiming to formulate alternative methods, we introduce an approach that bypasses the computation of the metric tensor and instead relies exclusively on first-order gradient descent with Euclidean metric. This allows for the application of larger neural networks and the use of more standard optimization methods from other machine learning domains. Our approach leverages the principle of imaginary time evolution by constructing a target wave function derived from the Schrödinger equation, and then training the neural network to approximate this target. We make this method adaptive and stable by determining the optimal time step and keeping the target fixed until the energy of the NQS decreases. We demonstrate the benefits of our scheme via numerical experiments with 2D J_1-J_2 J 1 − J 2 , Heisenberg model, which showcase enhanced stability and energy accuracy in comparison to direct energy loss minimization. Importantly, our approach displays competitiveness with the well-established density matrix renormalization group method and NQS optimization with stochastic reconfiguration.
Neural quantum states are a promising framework for simulating many-body quantum dynamics, as they can represent states with volume-law entanglement. As time evolves, the neural network parameters are typically optimized at discrete time steps to approximate the wave function at each point in time. Given the differentiability of the wave function stemming from the Schrödinger equation, here we impose a time-continuous and differentiable parameterization of the neural network by expressing its parameters as linear combinations of temporal basis functions with trainable, time-independent coefficients. We test this ansatz, referred to as the smooth neural quantum state (\textit{s}-NQS) with a loss function defined over an extended time interval, under a sudden quench of a non-integrable many-body quantum spin chain. We demonstrate accurate time evolution using a restricted Boltzmann machine as the instantaneous neural network architecture. We show that the parameterization enables accurate simulations with fewer variational parameters, independent of time-step resolution. Furthermore, the smooth neural quantum state also allows us to initialize and evaluate the wave function at times not included in the training set, both within and beyond the training interval.
The efficient numerical simulation of nonequilibrium real-time evolution in isolated quantum matter constitutes a key challenge for current computational methods. This holds in particular in the regime of two spatial dimensions, whose experimental exploration is currently pursued with strong efforts in quantum simulators. In this work we present a versatile and efficient machine learning inspired approach based on a recently introduced artificial neural network encoding of quantum many-body wave functions. We identify and resolve key challenges for the simulation of time evolution, which previously imposed significant limitations on the accurate description of large systems and long-time dynamics. As a concrete example, we study the dynamics of the paradigmatic two-dimensional transverse-field Ising model, as recently also realized experimentally in systems of Rydberg atoms. Calculating the nonequilibrium real-time evolution across a broad range of parameters, we, for instance, observe collapse and revival oscillations of ferromagnetic order and demonstrate that the reached timescales are comparable to or exceed the capabilities of state-of-the-art tensor network methods.
The time-dependent Schrödinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials science. However, solving the TDSE for complex fermionic systems remains a significant challenge, particularly due to the need to capture the time-evolving many-body correlations, while the antisymmetric nature of fermionic wavefunctions complicates the function space in which these solutions must be represented. We propose a general-purpose neural network framework for solving the real-space TDSE, Fermionic Antisymmetric Spatio-Temporal Network, which treats time as an explicit input alongside spatial coordinates, enabling a unified spatiotemporal representation of complex, antisymmetric wavefunctions for fermionic systems. This approach formulates the TDSE as a global optimization problem, avoiding step-by-step propagation and supporting highly parallelizable training. The method is demonstrated on five benchmark problems, achieving excellent agreement with reference solutions across all cases. These results demonstrate the method's accuracy and flexibility within the bound-state manifold across various dimensions and interaction regimes. While the current localized Ansatz inherently restricts the description of extensive ionization and continuum states, the method demonstrates the capability to stably simulate coherent multi-electron dynamics over extended time windows. Our framework offers a highly expressive alternative to traditional basis-dependent or mean-field methods, opening new possibilities for ab initio simulations of time-dependent quantum systems, with applications in quantum dynamics, molecular control, and ultrafast spectroscopy.
Neural quantum states (NQSs) have emerged as a powerful ansatz for quantum dynamics. Their high entanglement capacity promises to overcome the entanglement barrier. However, existing time-dependent NQS methods are ill-equipped to propagate sparsely supported initial states due to the inherent mismatch between the supports of such states and their time derivatives. To address this issue, we introduce the interpolation sampling method as a novel form of importance sampling, where samples are drawn from a distribution that interpolates between the wave function and its time derivative. Combined with a global-in-time variational principle, we demonstrate with the example of the two-dimensional transverse-field Ising model that interpolation sampling allows for accurate propagation of extremely peaked states that standard wave function sampling could not tackle. We further improve sampling efficiency by introducing (i) a configuration-time joint sampling scheme where spin configurations and time are both treated as random variables, and (ii) a hybrid strategy for sample proposal that incorporates the knowledge of a Krylov subspace. Our work extends the scope of time-dependent NQS methods to a wider range of physically relevant scenarios, while challenging the prevailing reliance on the Born distribution and its close variants as the default basis for sampling.