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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Towards utility-scale electronic structure with sample-based quantum bootstrap embedding

One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short circuit depths and has been demonstrated on as many as 85 qubits in recent studies. In this work, we combine the recently proposed quantum bootstrap embedding (QBE) method with sampled-based diagonalization (QBE-SQD) and present the first benchmarking study of the QBE method on real quantum hardware, ibm_pittsburgh, a Heron r3 processor with 156 qubits. Our test system is a hydrogen ring with 8 hydrogen atoms in the cc-pVDZ basis. We show that for this system, QBE-SQD using an active space of (8e, 19o) per fragment with a 43 qubit footprint produces a ground state energy accuracy which exceeds that of an SQD calculation with an (8e, 30o) active space with a 67 qubit footprint when using a comparable number of Slater determinants. This demonstrates that the use of quantum bootstrap embedding techniques is a promising path towards extending the capabilities of state-of-the-art quantum eigensolvers on near-term devices.

Bierman, Joel [North Carolina State University, Ra↗
DOE OSTI2022

An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation

Quantum computing is a promising technology that harnesses the peculiarities of quantum mechanics to deliver computational speedups for some problems that are intractable to solve on a classical computer. Current generation noisy intermediate-scale quantum (NISQ) computers are severely limited in terms of chip size and error rates. Shallow quantum circuits with uncomplicated topologies are essential for successful applications in the NISQ era. In this work, based on matrix analysis, we derive localized circuit transformations to efficiently compress quantum circuits for simulation of certain spin Hamiltonians known as free fermions. The depth of the compressed circuits is independent of simulation time and grows linearly with the number of spins. The proposed numerical circuit compression algorithm behaves backward stable and scales cubically in the number of spins enabling circuit synthesis beyond O(10 3 ) spins. The resulting quantum circuits have a simple nearest-neighbor topology, which makes them ideally suited for NISQ devices.

Hamiltonian simulation↗
DOE OSTI2025

Floquet-engineered fast SNAP gates in weakly coupled circuit-QED systems

Superconducting cavities with high quality factors, coupled to a fixed-frequency transmon, provide a state-of-the-art platform for quantum information storage and manipulation. The commonly used selective number-dependent arbitrary phase ( SNAP ) gate faces significant challenges in ultrahigh-coherence cavities, where the weak dispersive shifts necessary for preserving high coherence typically result in prolonged gate times. Here, in this work, we propose a protocol to achieve high-fidelity SNAP gates that are orders of magnitude faster than the standard implementation, surpassing the speed limit set by the bare dispersive shift. We achieve this enhancement by dynamically amplifying the dispersive coupling via sideband interactions, followed by quantum optimal control on the Floquet-engineered system. We also present a unified perturbation theory that explains both the gate acceleration and the associated benign drive-induced decoherence, corroborated by Floquet-Markov simulations. These results pave the way for the experimental realization of high-fidelity, selective control of weakly coupled, high-coherence cavities, and expanding the scope of optimal control techniques to a broader class of Floquet quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Void formation in operator growth, entanglement, and unitarity

The structure of the Heisenberg evolution of operators plays a key role in explaining diverse processes in quantum many-body systems. In this paper, we discuss a new universal feature of operator evolution: an operator can develop a void during its evolution, where its nontrivial parts become separated by a region of identity operators. Such processes are present in both integrable and chaotic systems, and are required by unitarity. We show that void formation has important implications for unitarity of entanglement growth and generation of mutual information and multipartite entanglement. We study explicitly the probability distributions of void formation in a number of unitary circuit models, and conjecture that in a quantum chaotic system the distribution is given by the one we find in random unitary circuits, which we refer to as the random void distribution. We also show that random unitary circuits lead to the same pattern of entanglement growth for multiple intervals as in (1 + 1)-dimensional holographic CFTs after a global quench, which can be used to argue that the random void distribution leads to maximal entanglement growth.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Efficient Floating-Point Arithmetic on Fault-Tolerant Quantum Computers

We propose a novel floating-point encoding scheme that builds on prior work involving fixed-point encodings. We encode floating-point numbers using Two's Complement fixed-point mantissas and Two's Complement integral exponents. We used our proposed approach to develop quantum algorithms for fundamental arithmetic operations, such as bit-shifting, reciprocation, multiplication, and addition. We prototyped and investigated the performance of the floating-point encoding scheme on quantum computer simulations by performing reciprocation on randomly drawn inputs and by solving first-order ordinary differential equations, while varying the number of qubits in the encoding. We observed rapid convergence to the exact solutions as we increased the number of qubits and a significant reduction in the number of ancilla qubits required for reciprocation when compared with similar approaches.

Serrallés, José Cruz [Weill Cornell Med. Coll.]↗
DOE OSTI2026

A Stochastic Quasi-Newton Method in the Absence of Common Random Numbers

We present Q-SASS, a quasi-Newton method for unconstrained stochastic optimization that does not rely on common random numbers. Most existing quasi-Newton approaches leverage common random numbers to construct second-order updates. However, motivated by challenges in variational quantum algorithms—where such coordination is not possible—we consider the setting in which function values and gradients are accessible only through noisy probabilistic zeroth- and first-order oracles, and no common random numbers can be exploited. We derive high-probability tail bounds on the iteration complexity of our algorithm for nonconvex, convex, and strongly convex (more generally, those satisfying the PL condition) objective functions. Finally, we demonstrate the empirical benefits of our quasi-Newton updating scheme on both synthetic and quantum chemistry problems.

Complexity bound↗
DOE OSTI2023

Generalized echo squeezing protocol with near-Heisenberg-limit sensitivity and strong robustness against detection noise and variation in squeezing parameter

We present a generalized echo squeezing protocol (GESP) as a generalization of the Schrödinger cat state protocol with the value of the squeezing parameter being an arbitrary number rather than π / 2 . We show analytically that over a very broad range of the squeezing parameter the sensitivity of the GESP reaches the Heisenberg limit within a factor of 2 . For a large number of atoms, N , this plateau interval is almost the whole range from zero to π / 2 , and the sensitivity is independent of the parity of N . Therefore, it is possible to operate a sensor over a wide interval of the squeezing parameter without changing the sensitivity. This is to be contrasted with the conventional echo squeezing protocol (CESP) which only works for a very small interval of the squeezing parameter. We also show that, in contrast to the CESP, the sensitivity of the GESP is close to the quantum Cramér-Rao bound over the whole range of the squeezing parameter, indicating that the phase-shift information contained in the quantum state is near-optimally extracted. We find that the enhancement in sensitivity in the case of the GESP is due to a combination of two parameters: the phase magnification factor (PMF) and the noise amplification factor (NAF). As the value of the squeezing parameter increases, both PMF and NAF increase, while keeping the ratio of the PMF to the NAF essentially constant, yielding a net enhancement of sensitivity at the Heisenberg limit within a factor of 2 over the whole plateau interval. An important consequence of this behavior is that the robustness of the GESP against detection noise easily exceeds that of the CESP for a broad range of values of the squeezing parameter. As such, in the context of an experimental study, it should be possible to achieve a net enhancement in sensitivity higher than that for the CESP, under typical conditions where detection noise exceeds the quantum projection noise of an unsqueezed state with the same number of atoms. Finally, we consider the fragility of the GESP against decoherence mechanisms, and show how a balance between the fragility against the decoherence mechanisms and the robustness against detection noise would in practice determine the optimal choice of parameters for the GESP.

Li, Jinyang↗
DOE OSTI2020

Giant Wilson loops and AdS 2 /dCFT 1

The 1/2-BPS Wilson loop in N = 4 supersymmetric Yang-Mills theory is an important and well-studied example of conformal defect. In particular, much work has been done for the correlation functions of operator insertions on the Wilson loop in the fundamental representation. In this paper, we extend such analyses to Wilson loops in the large-rank symmetric and antisymmetric representations, which correspond to probe D3 and D5 branes with AdS 2 × S 2 and AdS 2 × S 4 worldvolume geometries, ending at the AdS 5 boundary along a one-dimensional contour. We first compute the correlation functions of protected scalar insertions from supersymmetric localization, and obtain a representation in terms of multiple integrals that are similar to the eigenvalue integrals of the random matrix, but with important differences. Using ideas from the Fermi Gas formalism and the Clustering method, we evaluate their large N limit exactly as a function of the ’t Hooft coupling. The results are given by simple integrals of polynomials that resemble the Q-functions of the Quantum Spectral Curve, with integration measures depending on the number of insertions. Next, we study the correlation functions of fluctuations on the probe D3 and D5 branes in AdS. We compute a selection of three- and four-point functions from perturbation theory on the D-branes, and show that they agree with the results of localization when restricted to supersymmetric kinematics. We also explain how the difference of the internal geometries of the D3 and D5 branes manifests itself in the localization computation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Persistent radicals in irradiated imidazolium ionic liquids probed by EPR spectroscopy

Long-lived radicals were observed in irradiated room temperature ionic liquids (RTILs) composed of the bis(trifluoromethylsulfonyl)imide anion (Tf 2 N - ) with 1-hexyl-3-methylimidazolium (hmim + ) and1-butyl-3-methylimidazolium (bmim+) cations. The EPR signal intensity increases within hours and the spectral pattern changes during the time after irradiation. The kinetics data obtained indicate the existence of at least two distinct radical cations that have different formation and decay rates. We demonstrate that oxygen does not react rapidly with the radical species formed. The bmim + Tf 2 N - was selectively deuterated at various positions which allowed us to suggest possible structures of the stable radicals formed. The first structure is a radical cation containing 2 nitrogens and 6 protons all with ca. 8.2 Gauss hyperfine splittings, and 2 protons with 2.8 Gauss splitting. The structure of the second radical cation is similar, but characterized by an odd number of hydrogens with ca. 8.2 Gauss splitting. Extensive quantum chemistry calculations were performed to attempt to identify the structure of these persistent radicals. The most likely candidates are imidazole radical cations having methyl groups at the nitrogen atoms and substituents in the second position of the imidazole ring.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Local spectroscopy of a gate-switchable moiré quantum anomalous Hall insulator

Abstract In recent years, correlated insulating states, unconventional superconductivity, and topologically non-trivial phases have all been observed in several moiré heterostructures. However, understanding of the physical mechanisms behind these phenomena is hampered by the lack of local electronic structure data. Here, we use scanning tunnelling microscopy and spectroscopy to demonstrate how the interplay between correlation, topology, and local atomic structure determines the behaviour of electron-doped twisted monolayer–bilayer graphene. Through gate- and magnetic field-dependent measurements, we observe local spectroscopic signatures indicating a quantum anomalous Hall insulating state with a total Chern number of ±2 at a doping level of three electrons per moiré unit cell. We show that the sign of the Chern number and associated magnetism can be electrostatically switched only over a limited range of twist angle and sample hetero-strain values. This results from a competition between the orbital magnetization of filled bulk bands and chiral edge states, which is sensitive to strain-induced distortions in the moiré superlattice.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigating parameter trainability in the SNAP-displacement protocol of a qudit system

Here, in this study, we explore the universality of Selective Number-dependent Arbitrary Phase (SNAP) and Displacement gates for quantum control in qudit-based systems. However, optimizing the parameters of these gates poses a challenging task. Our main focus is to investigate the sensitivity of training any of the SNAP parameters in the SNAP-Displacement protocol. We analyze conditions that could potentially lead to the Barren Plateau problem in a qudit system and draw comparisons with multi-qubit systems. The parameterized ansatz we consider consists of blocks, where each block is composed of hardware operations, namely SNAP and Displacement gates [Fösel et al 2020 Efficient cavity control with snap gates arXiv:2004.14256]. Applying Variational Quantum algorithm (VQA) with observable and gate cost functions, we utilize techniques similar to those in [McClean et al 2018 Barren plateaus in quantum neural network training landscapes Nat. Commun.9 1–6] and [Cerezo et al 2021 Cost function dependent barren plateaus in shallow parametrized quantum circuits. Nat. Commun.12 1–12] along with the concept of t − design. Through this analysis, we make the following key observations: (a) The trainability of a SNAP-parameter does not exhibit a preference for any particular direction within our cost function landscape, (b) By leveraging the first and second moments properties of Haar measures, we establish new lemmas concerning the expectation of certain polynomial functions, and (c) utilizing these new lemmas, we identify a general condition that indicates an expected trainability advantage in a qudit system when compared to multi-qubit systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Viability of perturbative expansion for quantum field theories on neurons

Neural Network (NN) architectures that break statistical independence of parameters have been proposed as a new approach for simulating local quantum field theories (QFTs) [1]. In the infinite neuron number limit, single-layer NNs can exactly reproduce QFT results. This paper examines the viability of this architecture for perturbative calculations of local QFTs for finite neuron number N using scalar ϕ 4 theory in d Euclidean dimensions as an example. We find that the renormalized O(1/N ) corrections to two-and four-point correlators yield perturbative series which are sensitive to the UV cut-off and therefore have a weak convergence. We propose a modification to the architecture to improve this convergence and discuss constraints on the parameters of the theory and the scaling of N which allow us to extract accurate field theory results.

Sen, Srimoyee [Iowa State University, Ames, IA (Un↗
DOE OSTI2023

Label-free quantum super-resolution imaging using entangled multi-mode squeezed light

Abstract In this study, we explore the theoretical application of entangled multi-mode squeezed light for label-free optical super-resolution imaging. By generating massively entangled multi-mode squeezed light through an array of balanced beam splitters, using a single-mode squeezed light input, we create a multi-mode quantum light state with exceptional entanglement and noise suppression below the shot noise level. This significantly reduces imaging measurement errors compared to classical coherent state light imaging when the same number of photons are used on the imaging sample. We demonstrate how to optimize the imaging system’s parameters to achieve the Heisenberg imaging error limit, taking into account the number of entangled modes and photons used. We also examine the effects of optical losses in the imaging system, necessitating adjustments to the optimized parameters based on the degree of optical loss. In practical applications, this new quantum imaging approach reduces the number of photons needed to achieve the same image quality by two orders of magnitude compared to classical imaging methods that use non-entangled, non-squeezed coherent state light.

Soh, Daniel (ORCID:0000000325625675)↗
DOE OSTI2024

Measuring signatures in photon angular spectra to distinguish nonlinear Compton scattering models

The collision of a high-energy electron beam with a laser pulse may be used to study radiation reaction and nonlinear Compton scattering among many other processes in strong-field quantum electrodynamics. Predictions from simulation and theory for these interactions rely on a number of approximations and assumptions that have not been experimentally tested. Here, experimentally measurable signatures are identified that might be able to distinguish between radiation reaction models, i.e., classical or quantum, or between the local constant field and local monochromatic approximations used to calculate the properties of the nonlinear Compton process. These signatures are considered through Monte Carlo simulations of various experimental conditions that are relevant to today's laser facilities. Potential detection schemes for measuring the signatures are proposed. We find that single-photon counting of keV photons to resolve harmonics and scintillator-based detection of MeV photons may allow us to validate nonlinear Compton scattering models and radiation reaction models respectively. This will require electron beams with divergence angles less than 2 mrad and less than 20% energy spread.

Russell, Brandon K↗
DOE OSTI2020

Quantum Statistics of Vortices from a Dual Theory of the X Y Ferromagnet

In this work, we extend the well-known mapping between the easy-plane ferromagnet and electrostatics in d = 2 spatial dimensions to dynamical and quantum phenomena in a d = 2+1 spacetime. Ferromagnetic vortices behave like quantum particles with an electric charge equal to the vortex number and a magnetic flux equal to the transverse spin of the vortex core. Vortices with half-integer core spin exhibit fermionic statistics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Classical versus quantum models in machine learning: insights from a finance application

Although several models have been proposed towards assisting machine learning (ML) tasks with quantum computers, a direct comparison of the expressive power and efficiency of classical versus quantum models for datasets originating from real-world applications is one of the key milestones towards a quantum ready era. Here, we take a first step towards addressing this challenge by performing a comparison of the widely used classical ML models known as restricted Boltzmann machines (RBMs), against a recently proposed quantum model, now known as quantum circuit Born machines (QCBMs). Both models address the same hard tasks in unsupervised generative modeling, with QCBMs exploiting the probabilistic nature of quantum mechanics and a candidate for near-term quantum computers, as experimentally demonstrated in three different quantum hardware architectures to date. To address the question of the performance of the quantum model on real-world classical data sets, we construct scenarios from a probabilistic version out of the well-known portfolio optimization problem in finance, by using time-series pricing data from asset subsets of the S&P500 stock market index. It is remarkable to find that, under the same number of resources in terms of parameters for both classical and quantum models, the quantum models seem to have superior performance on typical instances when compared with the canonical training of the RBMs. Our simulations are grounded on a hardware efficient realization of the QCBMs on ion-trap quantum computers, by using their native gate sets, and therefore readily implementable in near-term quantum devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Decomposition of high-rank factorized unitary coupled-cluster operators using ancilla and multiqubit controlled low-rank counterparts

The factorized form of the unitary coupled-cluster (UCC) approximation is one of the most promising methodologies to prepare trial states for strongly correlated systems within the variational quantum eigensolver framework. The factorized form of the UCC Ansatz can be systematically applied to a reference state to generate the desired entanglement. The difficulty associated with such an approach is the requirement of simultaneously entangling a growing number of qubits, which quickly exceeds the hardware limitations of today's quantum machines. In particular, while circuits for singles and double excitations can be performed on current hardware, higher-rank excitations require too many gate operations. In this work, we propose a set of schemes that trade off using extra qubits for a reduced gate depth to decompose high-rank UCC excitation operators into significantly lower depth circuits. These results will remain useful even when fault-tolerant machines are available to reduce the overall state-preparation circuit depth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Noise Constraints on Sensitivity Scaling in Quantum Nonlinear Metrology

Quantum-enhanced metrology surpasses classical metrology by improving estimation precision scaling with a resource 𝑁 (e.g., particle number or energy) from 1/√𝑁 to 1/𝑁. Through the use of nonlinear effects, Roy and Braunstein [Exponentially enhanced quantum metrology, Phys. Rev. Lett. 100, 220501 (2008)] derived a 1/𝑁 2 scaling. However, later works argued this exponential improvement is unphysical and that even modest gains, like 1/𝑁 2 , may vanish under noise. We show that, in the presence of small errors, the nonlinear interactions enabling metrological enhancement induce emergent errors. Here, the errors propagate through the sensing protocol and are magnified proportional to any intended nonlinear enhancement. We identify a critical value of the parameter to be estimated, for a fixed error, below which the emergent errors can be avoided.

Quantum Fisher information↗