arXiv subjects

Giuseppe Carleo

Publications and source records attributed to Giuseppe Carleo.

At least 37 records · Page 2Linked to original sources

arXiv2026

Non-stabilizerness of Neural Quantum States

We introduce a methodology to estimate non-stabilizerness or "magic", a key resource for quantum complexity, with Neural Quantum States (NQS). Our framework relies on two schemes based on Monte Carlo sampling to quantify non-stabilizerness via Stabilizer Rényi Entropy (SRE) in arbitrary variational wave functions. When combined with NQS, this approach is effective for systems with strong correlations and in dimensions larger than one, unlike Tensor Network methods. Firstly, we study the magic content in an ensemble of random NQS, demonstrating that neural network parametrizations of the wave function capture finite non-stabilizerness besides large entanglement. Secondly, we investigate the non-stabilizerness in the ground state of the $J_1$-$J_2$ Heisenberg model. In 1D, we find that the SRE vanishes at the Majumdar-Ghosh point $J_2 = J_1/2$, consistent with a stabilizer ground state. In 2D, a dip in the SRE is observed near maximum frustration around $J_2/J_1 \approx 0.6$, suggesting a Valence Bond Solid between the two antiferromagnetic phases.

quant-ph↗

arXiv2025

Foundation Neural-Networks Quantum States as a Unified Ansatz for Multiple Hamiltonians

Foundation models are highly versatile neural-network architectures capable of processing different data types, such as text and images, and generalizing across various tasks like classification and generation. Inspired by this success, we propose Foundation Neural-Network Quantum States (FNQS) as an integrated paradigm for studying quantum many-body systems. FNQS leverage key principles of foundation models to define variational wave functions based on a single, versatile architecture that processes multimodal inputs, including spin configurations and Hamiltonian physical couplings. Unlike specialized architectures tailored for individual Hamiltonians, FNQS can generalize to physical Hamiltonians beyond those encountered during training, offering a unified framework adaptable to various quantum systems and tasks. FNQS enable the efficient estimation of quantities that are traditionally challenging or computationally intensive to calculate using conventional methods, particularly disorder-averaged observables. Furthermore, the fidelity susceptibility can be easily obtained to uncover quantum phase transitions without prior knowledge of order parameters. These pretrained models can be efficiently fine-tuned for specific quantum systems. The architectures trained in this paper are publicly available at https://huggingface.co/nqs-models, along with examples for implementing these neural networks in NetKet.

quant-ph↗

arXiv2025

Grassmann Variational Monte Carlo with neural wave functions

Excited states play a central role in determining the physical properties of quantum matter, yet their accurate computation in many-body systems remains a formidable challenge for numerical methods. While neural quantum states have delivered outstanding results for ground-state problems, extending their applicability to excited states has faced limitations, including instability in dense spectra and reliance on symmetry constraints or penalty-based formulations. In this work, we rigorously formalize the framework introduced by Pfau et al.~\cite{pfau2024accurate} in terms of Grassmann geometry of the Hilbert space. This allows us to generalize the Stochastic Reconfiguration method for the simultaneous optimization of multiple variational wave functions, and to introduce the multidimensional versions of operator variances and overlaps. We validate our approach on the Heisenberg quantum spin model on the square lattice, achieving highly accurate energies and physical observables for a large number of excited states.

quant-ph↗

arXiv2025

Accurate neural quantum states for interacting lattice bosons

In recent years, neural quantum states have emerged as a powerful variational approach, achieving state-of-the-art accuracy when representing the ground-state wave function of a great variety of quantum many-body systems, including spin lattices, interacting fermions or continuous-variable systems. However, accurate neural representations of the ground state of interacting bosons on a lattice have remained elusive. We introduce a neural backflow Jastrow Ansatz, in which occupation factors are dressed with translationally equivariant many-body features generated by a deep neural network. We show that this neural quantum state is able to faithfully represent the ground state of the 2D Bose-Hubbard Hamiltonian across all values of the interaction strength. We scale our simulations to lattices of dimension up to $20{\times}20$ while achieving the best variational energies reported for this model. This enables us to investigate the scaling of the entanglement entropy across the superfluid-to-Mott quantum phase transition, a quantity hard to extract with non-variational approaches.

quant-ph↗

arXiv2025

Modern applications of machine learning in quantum sciences

In this book, we provide a comprehensive introduction to the most recent advances in the application of machine learning methods in quantum sciences. We cover the use of deep learning and kernel methods in supervised, unsupervised, and reinforcement learning algorithms for phase classification, representation of many-body quantum states, quantum feedback control, and quantum circuits optimization. Moreover, we introduce and discuss more specialized topics such as differentiable programming, generative models, statistical approach to machine learning, and quantum machine learning.

quant-ph↗

arXiv2025

Precise Quantum Chemistry calculations with few Slater Determinants

Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized non-orthogonal determinants can achieve energy accuracies comparable to the state of the art. This is obtained by introducing an optimization method that leverages the quadratic dependence of the variational energy on the orbitals of each determinant, enabling an exact iterative optimization, and uses an efficient tensor-contraction algorithm to evaluate the effective Hamiltonian with a computational cost that scales as the fourth power of the number of basis functions. We benchmark the accuracy of the proposed method with exact full-configuration interaction results where available, and we achieve lower variational energies than coupled cluster (CCSD(T)) for several molecules in the double-zeta basis.

physics.chem-ph↗

arXiv2025

Nuclear responses with neural-network quantum states

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. We demonstrate that a simple nuclear Hamiltonian, based on a leading-order pionless effective field theory expansion and known to accurately reproduce the ground-state energies of nuclei with $A\leq 20$ nucleons also provides a reliable description of the photoabsorption cross section.

nucl-th↗

arXiv2025

Challenging the Quantum Advantage Frontier with Large-Scale Classical Simulations of Annealing Dynamics

Recent demonstrations of D-Wave's annealing-based quantum simulators have established new benchmarks for quantum computational advantage [arXiv:2403.00910]. However, the precise location of the classical-quantum computational frontier remains an open question, as classical simulation strategies continue to evolve. Here, we demonstrate that time-dependent variational Monte Carlo (t-VMC) with a physically motivated Jastrow-Feenberg wave function can efficiently simulate the quantum annealing of spin glasses up to system sizes previously thought to be intractable. Our approach achieves accuracy comparable to that of quantum processing units while requiring only polynomially scaling computational resources, in stark contrast to entangled-limited tensor network methods that scale exponentially. For systems up to 128 spins on a three-dimensional diamond lattice, we maintain correlation errors below 7%, which match or exceed the precision of existing quantum hardware. Rigorous assessments of residual energies and time-dependent variational principle errors establish clear performance benchmarks for classical simulations. These findings substantially shift the quantum advantage frontier and underscore that classical variational techniques, which are not fundamentally constrained by entanglement growth, remain competitive at larger system sizes than previously anticipated.

quant-ph↗

arXiv2025

Correcting and extending Trotterized quantum many-body dynamics

A complex but important challenge in understanding quantum mechanical phenomena is the simulation of quantum many-body dynamics. Although quantum computers offer significant potential to accelerate these simulations, their practical application is currently limited by noise and restricted scalability. In this work, we address these problems by proposing a hybrid ansatz combining the strengths of quantum and classical computational methods. Using Trotterization, we evolve an initial state on the quantum computer according to a simplified Hamiltonian, focusing on terms that are difficult to simulate classically. A classical model then corrects the simulation by including the terms omitted in the quantum circuit. While the classical ansatz is optimized during the time evolution, the quantum circuit has no variational parameters. Derivatives can thus be calculated purely classically, avoiding challenges arising in the optimization of parameterized quantum circuits. We demonstrate three applications of this hybrid method. First, our approach allows us to avoid SWAP gates in the quantum circuit by restricting the quantum part of the ansatz to hardware-efficient terms of the Hamiltonian. Second, we can mitigate errors arising from the Trotterization of the time evolution unitary. Finally, we can extend the system size while keeping the number of qubits on the quantum device constant by including additional degrees of freedom in the classical ansatz.

quant-ph↗

arXiv2025

Spectroscopy of two-dimensional interacting lattice electrons using symmetry-aware neural backflow transformations

Neural networks have shown to be a powerful tool to represent the ground state of quantum many-body systems, including fermionic systems. However, efficiently integrating lattice symmetries into neural representations remains a significant challenge. In this work, we introduce a framework for embedding lattice symmetries in fermionic wavefunctions and demonstrate its ability to target both ground states and low-lying excitations. Using group-equivariant neural backflow transformations, we study the t-V model on a square lattice away from half-filling. Our symmetry-aware backflow significantly improves ground-state energies and yields accurate low-energy excitations for lattices up to 10 x 10. We also compute accurate two-point density-correlation functions and the structure factor to identify phase transitions and critical points. These findings introduce a symmetry-aware framework important for studying quantum materials and phase transitions.

cond-mat.str-el↗

arXiv2025

Unusual energy spectra of matrix product states

In approximate ground states obtained from imaginary-time evolution, the spectrum of the state -- its decomposition into exact energy eigenstates -- falls off exponentially with the energy. Here we consider the energy spectra of approximate matrix product ground states, such as those obtained with the density matrix renormalization group. Despite the high accuracy of these states, contributions to the spectra are roughly constant out to surprisingly high energy, with an increase in the bond dimension reducing the amplitude but not the extent of these high-energy tails. The unusual spectra appear to be a general feature of compressed wavefunctions, independent of boundary or dimensionality, and are also observed in neural network wavefunctions. The unusual spectra can have a strong effect on sampling-based methods, yielding large fluctuations. The energy variance, which can be used to extrapolate observables to eliminate truncation error, is subject to these large fluctuations when sampled. Nevertheless, we devise a sampling-based variance approach which gives excellent and efficient extrapolations.

cond-mat.str-el↗

arXiv2025

Interaction quenches in Bose gases studied with a time-dependent hypernetted-chain Euler-Lagrange method

We present a new variational method to study the dynamics of a closed bosonic many-body system, the time-dependent hypernetted-chain Euler-Lagrange method, tHNC . Based on the Jastrow ansatz, it accounts for quantum fluctuations in a non-perturbative way. tHNC scales well with the number of dimensions, as demonstrated by our results on one, two, and three dimensions. We apply the tHNC method to interaction quenches, i.e. sudden changes of the interaction strength, in homogeneous Bose gases. When the quench is strong enough that the final state has roton excitations (as found and predicted for dipolar and Rydberg-dressed Bose-Einstein condensates, respectively), the pair distribution function exhibits stable oscillations. For validation, we compare tHNC results with time-dependent variational Monte Carlo results in one and two dimensions.

cond-mat.quant-gas↗

arXiv2024

Phase diagram and crystal melting of helium-4 in two dimensions

We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible melting scenarios, for instance via an intermediate hexatic phase. Notably, this is achieved by performing fixed pressure variational Monte Carlo calculations. Within the isobaric ensemble framework, we are able to clearly identify the first-order liquid-solid phase transition. However, in an intermediate region of nearly constant pressure, we find that simulations of $N=30$ atoms continuously transition from liquid to solid, with signatures of a hexatic order coexisting with a small condensate fraction. Calculations for larger systems follow the metastable liquid and solid branches in this transient region. We additionally compute the Rényi-2 entanglement entropy across the liquid-solid phase transition and find a sharp decrease upon freezing.

cond-mat.stat-mech↗

arXiv2024

Could ChatGPT get an Engineering Degree? Evaluating Higher Education Vulnerability to AI Assistants

AI assistants are being increasingly used by students enrolled in higher education institutions. While these tools provide opportunities for improved teaching and education, they also pose significant challenges for assessment and learning outcomes. We conceptualize these challenges through the lens of vulnerability, the potential for university assessments and learning outcomes to be impacted by student use of generative AI. We investigate the potential scale of this vulnerability by measuring the degree to which AI assistants can complete assessment questions in standard university-level STEM courses. Specifically, we compile a novel dataset of textual assessment questions from 50 courses at EPFL and evaluate whether two AI assistants, GPT-3.5 and GPT-4 can adequately answer these questions. We use eight prompting strategies to produce responses and find that GPT-4 answers an average of 65.8% of questions correctly, and can even produce the correct answer across at least one prompting strategy for 85.1% of questions. When grouping courses in our dataset by degree program, these systems already pass non-project assessments of large numbers of core courses in various degree programs, posing risks to higher education accreditation that will be amplified as these models improve. Our results call for revising program-level assessment design in higher education in light of advances in generative AI.

cs.CY↗

arXiv2024

Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation

Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational challenge. Our work introduces a variational approach for fermionic time-dependent wave functions, surpassing mean-field approximations by accurately capturing many-body correlations. Therefore, we employ time-dependent Jastrow factors and backflow transformations, which are enhanced through neural networks parameterizations. To compute the optimal time-dependent parameters, we utilize the time-dependent variational Monte Carlo technique and a new method based on Taylor-root expansions of the propagator, enhancing the accuracy of our simulations. The approach is demonstrated in three distinct systems. In all cases, we show clear signatures of many-body correlations in the dynamics. The results showcase the ability of our variational approach to accurately capture the time evolution, providing insight into the quantum dynamics of interacting electronic systems, beyond the capabilities of mean-field.

cond-mat.str-el↗

arXiv2024

Variational Benchmarks for Quantum Many-Body Problems

The continued development of computational approaches to many-body ground-state problems in physics and chemistry calls for a consistent way to assess its overall progress. In this work, we introduce a metric of variational accuracy, the V-score, obtained from the variational energy and its variance. We provide an extensive curated dataset of variational calculations of many-body quantum systems, identifying cases where state-of-the-art numerical approaches show limited accuracy, and future algorithms or computational platforms, such as quantum computing, could provide improved accuracy. The V-score can be used as a metric to assess the progress of quantum variational methods toward a quantum advantage for ground-state problems, especially in regimes where classical verifiability is impossible.

quant-ph↗

arXiv2024

Simulating continuous-space systems with quantum-classical wave functions

Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital quantum computers is challenging because current algorithms require discretization, which usually amounts to choosing a finite basis set, inevitably introducing errors. In this work, we propose an alternative, discretization-free approach that combines classical and quantum resources in a global variational ansatz, optimized using the framework of variational Monte Carlo. We introduce both purely quantum as well as hybrid quantum-classical ansatze and benchmark them on three paradigmatic continuous-space systems that are either very challenging or beyond the reach of current quantum approaches: the one-dimensional quantum rotor model, a system of Helium-3 particles in one and two dimensions, and the two-dimensional homogeneous electron gas. We embed relevant constraints such as the antisymmetry of fermionic wave functions directly into the ansatz. Many-body correlations are introduced via backflow transformations represented by parameterized quantum circuits. We demonstrate that the accuracy of the simulation can be systematically improved by increasing the number of circuit parameters and study the effects of shot noise. Furthermore, we show that the hybrid ansatz improves the ground-state energies obtained using the purely classical wave function.

quant-ph↗

arXiv2024

Unveiling nonmagnetic phase and many-body entanglement in two-dimensional random quantum magnets Sr$_2$CuTe$_{1-x}$W$_x$O$_6$

We apply a random-plaquette $J_1$-$J_2$ model on the square lattice to capture the physics of a series of spin-$1/2$ Heisenberg antiferromagnet compounds Sr$_2$CuTe$_{1-x}$W$_x$O$_6$. With the input of experimentally relevant coupling strengths, our exact diagonalization (ED) study probes the ground state properties beyond previous linear spin-wave approach. An intermediate range of $x \in [0.08, 0.55]$ is identified for a nonmagnetic phase without the long-range Néel or stripe order. The absence of both valence-bond-glass order and spin-glass non-ergodic dynamics renders its nature intriguing. Deep inside this phase around $x = 0.3$, we observe signatures potentially linked to randomness-induced short-range spin-liquid-like (SLL) states, including close to zero spin-freezing parameter, vanishing spin-spin correlation beyond nearest neighbors, almost uniform static spin structure factor, as well as a broad tail in the dynamical spin structure factor. The nonmagnetic phase also features multipartite entanglement in the ground state witnessed by quantum Fisher information (QFI), which exhibits universal scaling behaviors at quantum critical points.

cond-mat.str-el↗