Complex processes of fermionic systems ranging from protein folding to nuclear fission often follow a low-dimensional reaction path parametrized in terms of a few collective variables. In nuclear theory, variables related to the shape of the nuclear density in a mean-field picture are key to describing the large amplitude collective motion of the neutrons and protons. Exploring the adiabatic energy landscape spanned by these degrees of freedom reveals the possible reaction channels while simulating the dynamics in this reduced space yields their respective probabilities. Unfortunately, this theoretical framework breaks down whenever the systems encounters a quantum phase transition with respect to the collective variables. Here, we introduce a novel generative deep-learning algorithm designed to build reaction paths that ensure that the many-fermion wave function stays differentiable with respect to the collective variables. This approach is applicable to any fermionic system described by a coherent state. We use the case of potential energy curves in the $^{16}\mathrm{O}$ nucleus within the Hartree-Fock theory to illustrate its main features.
Complex processes of fermionic systems ranging from protein folding to nuclear fission often follow a low-dimensional reaction path parametrized in terms of a few collective variables. In nuclear theory, variables related to the shape of the nuclear density in a mean-field picture are key to describing the large amplitude collective motion of the neutrons and protons. Exploring the adiabatic energy landscape spanned by these degrees of freedom reveals the possible reaction channels while simulating the dynamics in this reduced space yields their respective probabilities. Unfortunately, this theoretical framework breaks down whenever the systems encounters a quantum phase transition with respect to the collective variables. Here, we introduce a novel generative deep-learning algorithm designed to build reaction paths that ensure that the many-fermion wave function stays differentiable with respect to the collective variables. This approach is applicable to any fermionic system described by a coherent state. We use the case of potential energy curves in the 16O nucleus within the Hartree-Fock theory to illustrate its main features.
The advancement of diverse generative deep learning models and their variants has furnished substantial insights for investigating quantum many-body problems. In this work, we design two models based on the foundational architecture of generative adversarial networks (GANs) to investigate the ground-state properties and phase transition characteristics of the two-dimensional quantum rotor model (QRM). Within a semi-supervised learning framework, we incorporate multiple layers of transposed convolutions in the generator, enabling the conditional GAN to more efficiently extract low-dimensional encoded information. Analysis of one-dimensional latent variables associated with ground-state samples for different system sizes allows us to pinpoint the location of the critical point. In addition, we introduce dynamically adaptive weighting factors related to the distributional characteristics into the loss function of the deep convolutional GAN, and utilize upsampling techniques to enlarge the generated sample sizes. Comparisons of the optimization processes for mean magnetization and potential energy density across different magnetization regimes of QRM demonstrate that our model can efficiently generate valid ground-state samples, significantly reducing computational time. Our results highlight the promising potential of generative deep learning in quantum phase transition research, especially in critical point identification and the auxiliary generation of simulation data for quantum many-body models.
A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the nuclear quantum many-body problem with high accuracy across a wide range of length scales and density regimes. In this review, we discuss how artificial neural network representations of the nuclear many-body wave function have significantly extended the capabilities of continuum quantum Monte Carlo methods. In particular, neural network quantum states enable calculations of larger systems than were previously accessible and provide a flexible framework for capturing phenomena that challenge conventional approaches, including the emergence of nuclear clusters and superfluid phases in dense matter. We highlight recent applications to finite nuclei, infinite nuclear and neutron matter, and dynamical processes relevant to lepton-nucleus and nucleus-nucleus scattering. We also discuss conceptual and methodological connections with condensed matter physics, emphasizing developments in neural network quantum states that bridge strongly correlated systems across disciplines. Together, these developments demonstrate how neural-network methods open new avenues toward unified and accurate descriptions of nuclear structure, matter, and reactions.
State-of-the-art quantum algorithms routinely tune dynamically parametrized cost functionals for combinatorics, machine learning, equation solving, and energy minimization. However, large search complexity often demands many (noisy) quantum measurements, leading to the increasing use of classical probability models to estimate which areas in the cost functional landscape are of highest interest. Introducing deep learning based modeling of the landscape, we demonstrate order-of-magnitude increases in accuracy and speed over state-of-the-art Bayesian methods with respect to control of a many-body spin chain. Moreover, once trained, the deep neural network enables the extraction of information at a much faster rate than conventional numerical simulation. This allows for on-the-fly experimental optimizations of circuits with large depth and moderate width and detailed classification of problem complexity and navigability throughout the phase diagram of the landscape.
A model Hamiltonian describing a two-level system with a crossing plus a pairing force is investigated using technique of large-amplitude collective motion. The collective path, which is determined by the decoupling conditions, is found to be almost identical to the one in the Born-Oppenheimer approximation for the case of a strong pairing force. For the weak pairing case, the obtained path describes a diabatic dynamics of the system. PACS number(s): 21.60.-n, 36.40.Sx Nuclei and metallic clusters are finite fermionic many-body systems which support many kinds of collective motion. While properties of high-frequency vibrations (giant resonances) may be well reproduced by the random-phase approximation (RPA), some low-frequency vibrations exhibit an anharmonic nature that the RPA cannot describe. Shape coexistence and fission phenomena in nuclei and clusters also have such a large amplitude nature. In order to investigate these kinds of large amplitude collective motion, one would like to reduce the number of degrees of freedom to a few judiciously chosen collective coordinates. In order to determine the collective coordinates self-consistently, we use the theory of adiabatic
Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another application is analyzing the wave functions and determining their quantum phases. Here, we review the recent progress of using the multilayer convolutional neural network, so-called deep learning, to determine the quantum phases in random electron systems. After training the neural network by the supervised learning of wave functions in restricted parameter regions in known phases, the neural networks can determine the phases of the wave functions in wide parameter regions in unknown phases; hence, the phase diagrams are obtained. We demonstrate the validity and generality of this method by drawing the phase diagrams of two- and higher dimensional Anderson metal-insulator transitions and quantum percolations as well as disordered topological systems such as three-dimensional topological insulators and Weyl semimetals. Both real-space and Fourier space wave functions are analyzed. The advantages and disadvantages over conventional methods are discussed.
Given access to accurate solutions of the many-electron Schrödinger equation, nearly all chemistry could be derived from first principles.Exact wave functions of interesting chemical systems are out of reach because they are NP-hard to compute in general, but approximations can be found using polynomially scaling algorithms.The key challenge for many of these algorithms is the choice of wave function approximation, or Ansatz, which must trade off between efficiency and accuracy.Neural networks have shown impressive power as accurate practical function approximators and promise as a compact wave-function Ansatz for spin systems, but problems in electronic structure require wave functions that obey Fermi-Dirac statistics.Here we introduce a novel deep learning architecture, the Fermionic neural network, as a powerful wave-function Ansatz for many-electron systems.The Fermionic neural network is able to achieve accuracy beyond other variational quantum Monte Carlo Ansatz on a variety of atoms and small molecules.Using no data other than atomic positions and charges, we predict the dissociation curves of the nitrogen molecule and hydrogen chain, two challenging strongly correlated systems, to significantly higher accuracy than the coupled cluster method, widely considered the most accurate scalable method for quantum chemistry at equilibrium geometry.This demonstrates that deep neural networks can improve the accuracy of variational quantum Monte Carlo to the point where it outperforms other ab initio quantum chemistry methods, opening the possibility of accurate direct optimization of wave functions for previously intractable many-electron systems.