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At least 55 records · Page 3

Clifford Circuit-Based Heuristic Optimization of Fermion-To-Qubit Mappings

Simulation of interacting Fermionic Hamiltonians is one of the most promising applications of quantum computers. However, the feasibility of analyzing Fermionic systems with a quantum computer hinges on the efficiency of Fermion-to-qubit mappings that encode nonlocal Fermionic degrees of freedom in local qubit degrees of freedom. While recent studies have highlighted the importance of designing Fermion-to-qubit mappings that are tailored to specific problem Hamiltonians, the methods proposed so far either are restricted to a narrow class of mappings or they use computationally expensive and unscalable brute-force search algorithms. Here, in this work, we address this challenge by designing a heuristic numerical optimization framework for Fermion-to-qubit mappings. To this end, we first translate the Fermion-to-qubit mapping problem to a Clifford circuit optimization problem and then use simulated annealing to optimize the average Pauli weight of the problem Hamiltonian. For all Fermionic Hamiltonians we have considered, the numerically optimized mappings outperform their conventional counterparts, including ternary-tree-based mappings that are known to be optimal for single creation and annihilation operators. We find that our optimized mappings yield between 15% and 40% improvements on the average Pauli weight when the simulation Hamiltonian has an intermediate level of complexity. Most remarkably, the optimized mappings improve the average Pauli weight for 6 × 6 nearest-neighbor hopping and Hubbard models by more than 40% and 20%, respectively. Surprisingly, we also find specific interaction Hamiltonians for which the optimized mapping outperforms any ternary-tree-based mapping. Our results establish heuristic numerical optimization as an effective method for obtaining mappings tailored for specific Fermionic Hamiltonian.

Hamiltonians

Scattering Processes from Quantum Simulation Algorithms for Scalar Field Theories

We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve these improvements through two optimizations. First, we consider a finite volume approach for estimating the elements of the S-matrix. This approach is appropriate in general for 1+1D and for certain low-energy elastic collisions in higher dimensions. Second, we implement our approach using a series of different fault-tolerant simulation algorithms for Hamiltonians formulated both in the field occupation basis and field amplitude basis. Our algorithms are based on either second-order Trotterization or qubitization. The cost of Trotterization in occupation basis scales as O ( λ N 7 | Ω | 3 / ( M 5 / 2 ϵ 3 / 2 ) ) where λ is the coupling strength, N is the occupation cutoff, | Ω | is the volume of the spatial lattice, M is the mass of the particles and ϵ is the uncertainty in the energy calculation used for the S -matrix determination. Qubitization in the field basis scales as O ( | Ω | 2 ( k 2 Λ + k M 2 ) / ϵ ) , where k is the cutoff in the field and Λ is a scaled coupling constant. We find in both cases that the bounds suggest physically meaningful simulations can be performed using on the order of 4 × 10 6 physical qubits and 10 12 T -gates which corresponds to roughly one day on a superconducting quantum computer with surface code and a cycle time of 100 ns. This places the simulation of scalar field theory within striking distance of the gate counts for the best available chemistry simulation results.

Hardy, Andrew [Toronto U.] (ORCID:0000000235817382

Simulated annealing of reduced magnetohydrodynamic systems

Theory of simulated annealing (SA), a method for equilibrium and stability analyses for Hamiltonian systems, is reviewed. The SA explained in this review is based on a double bracket formulation that derives from Hamiltonian structure. In addition to general theoretical aspects, the explicit formulation as well as numerical applications are presented. Both finite and infinite degree-of-freedom systems are treated, in particular, the heavy top, a toy model mimicking low-beta reduced magnetohydrodynamics (MHD) and low- and high-beta reduced MHD. Furthermore, the numerical results successfully demonstrate the usefulness of SA for equilibrium and stability analyses. At the same time, the results raise some future issues that are discussed in the paper.

Poisson Bracket

Unconventional nonlinear Hall effects in twisted multilayer 2D materials

We present the first investigation of unusual nonlinear Hall effects in twisted multilayer 2D materials. Contrary to expectations, our study shows that these nonlinear effects are not merely extensions of their monolayer counterparts. Instead, we find that stacking order and pairwise interactions between neighboring layers, mediated by Berry curvatures, play a pivotal role in shaping their collective nonlinear optical response. By combining large-scale Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) simulations with model Hamiltonian analyses, we demonstrate a remarkable second-harmonic transverse response in hexagonal boron nitride four-layers, even in cases where the total Berry curvature cancels out. Furthermore, our symmetry analysis of the layered structures provides a simplified framework for predicting nonlinear responses in multilayer materials in general. Our investigation challenges the prevailing understanding of nonlinear optical responses in layered materials and opens new avenues for the design and development of advanced materials with tailored optical properties.

36 MATERIALS SCIENCE

Programmable simulations of molecules and materials with reconfigurable quantum processors

Simulations of quantum chemistry and quantum materials are believed to be among the most important applications of quantum information processors. However, realizing practical quantum advantage for such problems is challenging because of the prohibitive computational cost of programming typical problems into quantum hardware. Here we introduce a simulation framework for strongly correlated quantum systems represented by model spin Hamiltonians that uses reconfigurable qubit architectures to simulate real-time dynamics in a programmable way. Our approach also introduces an algorithm for extracting chemically relevant spectral properties via classical co-processing of quantum measurement results. We develop a digital–analogue simulation toolbox for efficient Hamiltonian time evolution using digital Floquet engineering and hardware-optimized multi-qubit operations to accurately realize complex spin–spin interactions. As an example, we propose an implementation based on Rydberg atom arrays. In addition, we show how detailed spectral information can be extracted from the dynamics through snapshot measurements and single-ancilla control, enabling the evaluation of excitation energies and finite-temperature susceptibilities from a single dataset. To illustrate the approach, we show how to use the method to compute key properties of a polynuclear transition-metal catalyst and two-dimensional magnetic materials.

74 ATOMIC AND MOLECULAR PHYSICS

Classification of dynamical Lie algebras generated by spin interactions on undirected graphs

Dynamical Lie algebras (DLAs) are a versatile tool for various topics that span from the expressibility-trainability of variational quantum algorithms (VQAs), to simulation of many body Hamiltonians. Quantum gates and most of the Hamiltonians of interest consist of local interactions; therefore, the analysis of all possible DLAs generated by 1- and 2-local operators is crucial for quantum simulation and VQAs on current hardware. Previously in [R. Wiersema et al ., npj Quantum Inf. 10 , 110 (2024)], we analyzed the DLAs on linear, circular and all-to-all topologies, and obtained results about their dimensions and algebraic structure. Here, in this work, we extend our analysis into any possible hardware topology and provide a classification of all DLAs generated by Pauli strings on any undirected interaction graph. Our results indicate that the DLAs depend solely on whether the connectivity or interaction graph is bipartite or not. In addition, we find that the non-trivial polynomially scaling DLAs appear only on 1D line or circle topologies, and all other DLAs have dimensions scaling exponentially with the system size. Together with the current VQA literature, our results imply that either the majority of VQAs are non-trainable, or we are yet to understand the role of DLAs on the trainability of VQAs.

Algebraic structures

Simulating Meson Scattering on Spin Quantum Simulators

Studying high-energy collisions of composite particles, such as hadrons and nuclei, is an outstanding goal for quantum simulators. However, preparation of hadronic wave packets has posed a significant challenge, due to the complexity of hadrons and the precise structure of wave packets. This has limited demonstrations of hadron scattering on quantum simulators to date. Observations of confinement and composite excitations in quantum spin systems have opened up the possibility to explore scattering dynamics in spin models. In this article, we develop two methods to create entangled spin states corresponding to wave packets of composite particles in analog quantum simulators of Ising spin Hamiltonians. One wave-packet preparation method uses the blockade effect enabled by beyond-nearest-neighbor Ising spin interactions. The other method utilizes a quantum-bus-mediated exchange, such as the native spin-phonon coupling in trapped-ion arrays. With a focus on trapped-ion simulators, we numerically benchmark both methods and show that high-fidelity wave packets can be achieved in near-term experiments. We numerically study scattering of wave packets for experimentally realizable parameters in the Ising model and find inelastic-scattering regimes, corresponding to particle production in the scattering event, with prominent and distinct experimental signals. Our proposal, therefore, demonstrates the potential of observing inelastic scattering in near-term quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Planar Systems for Quantum Information

This project aims to develop two‐dimensional (2D) moiré materials as a quantum simulator to implement model Hamiltonians and their phase diagrams. Progress in quantum information science (QIS) requires the development of advanced quantum materials systems. The rich family of layered van der Waals materials and their heterostructures present opportunities to create previously unrealized types of applications for QIS. Specifically, when two layers of van der Waals materials are overlaid with a small twist angle or/and lattice mismatch, a moiré superlattice with a period of about ten nanometers is formed. This provides a periodic trapping potential for electrons. Electrons can tunnel between the traps and repel each other by their mutual Coulomb interactions. The platform of 2D moiré materials provides many attractive features, including tunability of length and energy scales, charge density, and even lattice symmetry. It presents new possibilities for realizing quantum simulation of the many-body physics in a solid-state platform. This integrated team of six investigators seeks to develop relevant theoretical treatments to link ab-initio studies of 2D moiré materials to model Hamiltonians and to evaluate correlated phases predicted by these model Hamiltonians in the relevant regimes. On the experimental side, the team aims to develop methods to realize a homogeneous and highly controlled potential landscape for the electrons and to initiate, protect, and measure their quantum many-body states.

36 MATERIALS SCIENCE

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning

Quantum Time Dynamics Mediated by the Yang–Baxter Equation and Artificial Neural Networks

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANNs) and the Yang–Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANNs for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the data set for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Magnetic properties of a staggered S = 1 chain with an alternating single-ion anisotropy direction

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states that are sensitive to the single-ion-anisotropy (SIA) energy ( D ), and intrachain ( J 0 ) and interchain ( J 1 , 2 ′ ) exchange energy scales. While theoretical and experimental studies have extended this model to include various other energy scales, the effect of the lack of a common SIA axis is not well explored. Here we investigate the magnetic properties of Ni ( pyrimidine ) ( H 2 O ) 2 ( NO 3 ) 2 , a chain compound where the tilting of Ni octahedra leads to a twofold alternation of the easy-axis directions along the chain. Muon-spin relaxation measurements indicate a transition to long-range order at T N = 2.3 K and the magnetic structure is initially determined to be antiferromagnetic and collinear using elastic neutron diffraction experiments. Inelastic neutron scattering measurements were used to find J 0 = 5.107 ( 7 ) K , D = 2.79 ( 1 ) K , J 1 ′ = 0.00 ( 5 ) K , J 2 ′ = 0.18 ( 3 ) K , and a rhombic anisotropy energy E = 0.19 ( 9 ) K . Mean-field modeling reveals that the ground state structure hosts spin canting of ϕ ≈ 6 . 5 ∘ , which is not detectable above the noise floor of the elastic neutron diffraction data. Monte Carlo simulation of the powder-averaged magnetization, M ( H ) , is then used to confirm these Hamiltonian parameters, while single-crystal M ( H ) simulations provide insight into features observed in the data. Published by the American Physical Society 2025

Vaidya, S. (ORCID:000000033975497X)

Spin Dynamics of Triple-𝐐 Magnetic Orderings in a Triangular Lattice: Implications for Multi-𝐐 Orderings in General Two-Dimensional Lattices

Multi-𝐐 magnetic structures on two-dimensional (2D) lattices provide a key route to realizing topological physics in 2D magnetism. A major experimental challenge is to unambiguously confirm their formation by excluding the possibility of topologically trivial multidomain single- or double-𝐐 magnetic orders, which cannot be distinguished using conventional diffraction techniques. Here, we propose that long-wavelength spin dynamics offers a universal diagnostic for triangular lattices: Triple-𝐐 orders that preserve rotational symmetry and single- or double-𝐐 orders that break it exhibit qualitatively distinct anisotropies in their Goldstone-mode velocities, stemming from fundamental differences in their underlying spin configurations. We validate this concept using the metallic triangular-lattice antiferromagnet Co 0.325 ⁢TaS 2 , which hosts both a stripe-type single-𝐐 state and a triple-𝐐 tetrahedral ordering at different temperatures. Using inelastic neutron-scattering and spin dynamics simulations, we first refine the spin Hamiltonian by fitting the paramagnetic excitation spectra, allowing us to develop an unbiased model independent of magnetic ordering. We then show that the observed velocity profiles of the Goldstone modes agree with the high-temperature model’s predictions: markedly anisotropic for the single-𝐐 phase and near isotropic for the triple-𝐐 phase. Importantly, this contrast persists across various exchange parameters, highlighting its model-independent nature and suggesting potential applicability to other 2D lattice systems. Beyond the long-wavelength regime, we present a substantial discrepancy between the measured and simulated magnon spectra exclusively in the triple-𝐐 phase. We attribute this discrepancy to magnon energy renormalization arising from order-of-magnitude-enhanced magnon-magnon interactions in the triple-𝐐 phase, due to its noncollinear configuration. This work provides universal insight into the dynamical properties of topological multi-𝐐 magnetic orderings in 2D lattice structures, offering a broadly applicable diagnostic to distinguishing them from topologically trivial single- or double-𝐐 counterparts. The unequivocal confirmation of the triple-𝐐 structure in Co 0.325 ⁢TaS 2 further establishes it as a prominent material platform for exploring topological spin textures in the genuine 2D limit.

Park, Pyeongjae [Oak Ridge National Laboratory (OR

Quantum simulation of QED in Coulomb gauge

A recent work considered quantum simulation of Quantum Electrodynamics on a lattice in the Coulomb gauge with gauge degrees of freedom represented in the occupation basis in momentum space. In this work, we consider the more efficient representation of the gauge degrees of freedom in field basis in position space and develop a quantum algorithm for real-time simulation. We show that the continuum Coulomb gauge Hamiltonian is equivalent to the temporal gauge Hamiltonian when acting on physical states consisting of fermion and transverse gauge fields. The Coulomb gauge Hamiltonian is discretized by using the Green’s function of the discrete Laplacian operator under the Dirichlet boundary conditions. Both the continuum Coulomb gauge Hamiltonian and the discretized one proposed here guarantee that the unphysical longitudinal gauge fields are decoupled and commute with the corresponding Hamiltonian. Thus there is no need to impose any constraint. The local gauge field basis and the canonically conjugate variable basis are swapped efficiently using the quantum Fourier transform. We prove that the qubit cost to represent physical states and the gate count for real-time simulation scale polynomially with the lattice size, energy, time, accuracy, and Hamiltonian parameters in lattice units. The gate cost here for implementing the time evolution of the gauge field is reduced at least by a factor on the order of 10 8 for modest lattice size and accuracy level compared with the previous work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–Cummings (HTC) Hamiltonian under the collective coupling regime. Here, we incorporated these strategies into the previously developed Lindblad-partially linearized density matrix (⁠$\mathscr{L}$-PLDM) approach for simulating 2D electronic spectroscopy (2DES) of exciton–polariton under the collective coupling regime. In particular, we apply the efficient quantum dynamics propagation scheme developed in Paper I to both the forward and the backward propagations in the PLDM and develop an efficient importance sampling scheme and graphics processing unit vectorization scheme that allow us to reduce the computational costs from $\mathscr{O}$($\mathscr{K}$ 2 )$\mathscr{O}$(T 3 ) to $\mathscr{O}$($\mathscr{K}$)$\mathscr{O}$(T 0 ) for the 2DES simulation, where $\mathscr{K}$ is the number of states and T is the number of time steps of propagation. As a result, we further simulated the 2DES for an HTC Hamiltonian under the collective coupling regime and analyzed the signal from both rephasing and non-rephasing contributions of the ground state bleaching, excited state emission, and stimulated emission pathways.

2D non-linear spectra

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)

Dissipative ground state preparation in ab initio electronic structure theory

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

Quantum chemistry

Additively manufactured refractory high-entropy alloys with superior radiation resistance

Refractory high-entropy alloys (RHEAs) are promising candidates for next-generation nuclear and high-temperature applications. Among many approaches to manufacture RHEAs, additive manufacturing (AM) represents the most recent and advanced metal manufacturing method which allows near-net-shape manufacturing to reduce material waste and post-processing time. However, performance of AM RHEAs under complex irradiation conditions remains largely unexplored. Here, in this study, we demonstrate for the first time the response of directed energy deposition (DED) AM quaternary RHEAs (HfTaVW, CrTaVW) subjected to sequential dual-beam ion irradiation, consisting of helium pre-implantation followed by high-dose heavy ion bombardment. Compositions of DED AM RHEAs were selected using Monte Carlo (MC) simulations based on a cluster expansion (CE) Hamiltonian parameterized by density functional theory (DFT). Post-irradiation microstructural characterization revealed that the AM RHEA maintained remarkable stability, with suppressed helium bubble growth and reduced defect accumulation compared to conventional alloys. Even at high doses (∼100 dpa), the alloy exhibited no void swelling, a low density of dislocation loops, and no evidence of severe degradation. These results highlight the intrinsic ability of AM-derived microstructures and multicomponent chemistry to synergistically mitigate irradiation effects. Our findings establish AM RHEAs as a class of materials with superior resistance to radiation damage under conditions relevant to advanced fusion and fission environments and demonstrate the importance of sequential ion beam studies in evaluating their long-term performance.

36 MATERIALS SCIENCE