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arXiv:2608.00529

Schrödinger Generator for High-Dimensional Integration and Sampling on Quantum Many-Body States

Lin-Jing Jiang, Fu Ma, Pei Li, Kai-Jia Sun, Guo-Liang Ma, Yu-Gang Ma

nucl-thquant-phSubmitted Aug 1, 2026• Announced Aug 4, 2026• 0 citations
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Abstract

Integration and sampling in high dimensions are among central challenges in modern science and technology, underlying applications ranging from quantum many-body physics to Bayesian inference and artificial intelligence. Although conventional Monte Carlo methods are formally scalable, their efficiency deteriorates rapidly in the presence of strong correlations or sharp features in high-dimensional configuration space. Here we introduce a new framework, termed the Schr"odinger Generator, for integration and sampling based on the explicit optimization of coordinate transformations. The method decomposes the total Jacobian into two complementary components, including an adaptive map that minimizes estimator variance by learning the marginal structure in each dimension, and a normalizing-flow-based transformation that captures non-factorizable correlations in the target distribution. A final resampling step guarantees unbiased sampling even when the learned transformation is imperfect. We demonstrate stable and scalable performance for nuclear quantum many-body states in dimensions exceeding 600. Short-range correlations among nucleons in finite nucleus are faithfully reproduced. The framework offers a physically transparent approach to high-dimensional stochastic integration and sampling, opening new possibilities for simulations of complex quantum systems.

Comments
10 pages, 5 figures

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Integration and sampling in high dimensions are among central challenges in modern science and technology, underlying applications ranging from quantum many-body physics to Bayesian inference and artificial intelligence. Although conventional Monte Carlo methods are formally scalable, their efficiency deteriorates rapidly in the presence of strong correlations or sharp features in high-dimensional configuration space. Here we introduce a new framework, termed the Schr"odinger Generator, for integration and sampling based on the explicit optimization of coordinate transformations. The method decomposes the total Jacobian into two complementary components, including an adaptive map that minimizes estimator variance by learning the marginal structure in each dimension, and a normalizing-flow-based transformation that captures non-factorizable correlations in the target distribution. A final resampling step guarantees unbiased sampling even when the learned transformation is imperfect. We demonstrate stable and scalable performance for nuclear quantum many-body states in dimensions exceeding 600. Short-range correlations among nucleons in finite nucleus are faithfully reproduced. The framework offers a physically transparent approach to high-dimensional stochastic integration and sampling, opening new possibilities for simulations of complex quantum systems.
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Solving the Schrodinger equation and finding excited states for quantum mechanical many-body systems is a fundamental problem. If this problem is formulated in terms of integrals, the dimensionality of the configuration space is often too high to perform the integrations required directly. This is because the volume of configuration space increases exponentially with dimension quickly, making its complete exploration impossible. Monte Carlo methods provide a way to estimate these integrals by statistically sampling a subset of configuration space, and these methods provide 1/√ N convergence regardless of dimension. For many problems involving the quantum mechanics of molecules there exists a large time scale separation between the high-frequency internal vibrations, and low-frequency intermolecular motions. This separation motivates the rigid-body approximation which freezes internal degrees of freedom in order to study intermolecular effects. The reduction in the dimensionality of configuration space further increases the range of accessible problems. This thesis is devoted to the construction and implementation of algorithms which incorporate the rigid-body approximation into existing Monte Carlo methods for solving the quantum mechanical many-body problem. Monte Carlo estimators are constructed as averages over samples drawn from some probability distribution. If this distribution is known in closed form the samples can be generated by application of the Metropolis algorithm. In most cases the distribution is not known in closed form or even representable with a finite number of variables. If this distribution is the dominant eigenstate of some known operator then a stochastic implementation of the power method can be used to generate the required samples. For the quantum mechanical problem this operator can be taken to be the imaginary-time evolution operator and its application can be represented in terms of random walks. For rigid bodies, this method involves the implementation of rotational Brownian motion. The use of quaternion algebra to implement this rotational motion enhances simplicity, performance, and numerical stability. The method described above can be generalized to investigate excited state properties using correlation function Monte Carlo which is a Monte Carlo implementation of the Rayleigh-Ritz variational method. This generalization requires the construction of a trial subspace which is then subjected to the variational method resulting in a generalized eigenvalue problem. It is important to represent optimized trial states accurately and efficiently. For this purpose, we write trial states as functions of invariant polynomials of the interparticle distances. By reducing the number of free interparticle distances, the rigid-body approximation greatly simplifies
The quantum many-body problem is ultimately a curse of dimensionality: the state of a system with many particles is determined by a function with many dimensions, which rapidly becomes difficult to efficiently store, evaluate and manipulate numerically. On the other hand, modern machine learning models like deep neural networks can express highly correlated functions in extremely large-dimensional spaces, including those describing quantum mechanical problems. We show that if one represents wavefunctions as a stochastically generated set of sample points, the problem of finding ground states can be reduced to one where the most technically challenging step is that of performing regression-a standard supervised learning task. In the stochastic representation the (anti)symmetric property of fermionic/bosonic wavefunction can be used for data augmentation and learned rather than explicitly enforced. We further demonstrate that propagation of an ansatz towards the ground state can then be performed in a more robust and computationally scalable fashion than traditional variational approaches allow.
High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local maxima or evaluating an integral over a region in the quantum state space are but two exemplary applications of many. These tasks can only be performed reliably and efficiently with Monte Carlo methods, which involve good samplings of the parameter space in accordance with the relevant target distribution. We show how the Markov-chain Monte Carlo method known as Hamiltonian Monte Carlo, or hybrid Monte Carlo, can be adapted to this context. It is applicable when an efficient parameterization of the state space is available. The resulting random walk is entirely inside the physical parameter space, and the Hamiltonian dynamics enable us to take big steps, thereby avoiding strong correlations between successive sample points while enjoying a high acceptance rate. We use examples of single and double qubit measurements for illustration.
Learning many-body quantum systems is of fundamental importance in quantum information processing, however, it is a challenging task which typically requires estimating quantum distributions of dimensionality exponentially scaling to the system size. As generative models have shown a great scalability to learn high-dimensional distributions and found wide applications in the domain of image and text, they can be a powerful tool to facilitate us to accomplish the challenging quantum tasks. In this work, we propose using normalizing flow (NF) models with fast sampling to learn discrete quantum distributions for quantum state tomography. Particularly, three NF models, including denoising flow, argmax flow, and tree flow, are first adapted to the task of explicit quantum probability density estimation. We then perform extensive experiments on a large scale of quantum systems, and our numerical results demonstrate that these discrete NFs admit an excellent sampling efficiency in the sense that they are insensitive to the system size to learn the high-dimensional quantum distributions, without compromising the learning performance. Finally, in comparison to the other generative models, such as autoregressive, the NFs avoid the problem of slow sequential sampling.
This paper introduces an adaptive quantum sampling method designed to enhance the efficiency of Bayesian inference in complex, high-dimensional spaces. Traditional Bayesian inference methods often struggle with the computational complexity of exploring the vast parameter space, leading to slow convergence and limited accuracy. We propose a novel quantum sampling algorithm that dynamically adjusts the sampling process based on uncertainty estimates generated by quantum computations. This adaptive approach mitigates the inherent challenges of sampling in high-dimensional spaces, resulting in significantly faster convergence and improved inference accuracy. The core mechanism leverages quantum algorithms to identify promising regions of the parameter space, thereby reducing the computational burden and enhancing the effectiveness of Bayesian modeling. The paper details the theoretical framework underpinning the algorithm, outlines the implementation of the quantum sampling process, and provides a comprehensive analysis of its performance compared to traditional sampling techniques. Finally, we present preliminary experimental results demonstrating the effectiveness of the proposed method across a range of complex scenarios.