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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Characterizing non-Markovian and coherent errors in quantum simulation

Quantum simulation of many-body systems, particularly using ultracold atoms and trapped ions, presents a unique form of quantum control—it is a direct implementation of a multi-qubit gate generated by the Hamiltonian. As a consequence, it also faces a unique challenge in terms of benchmarking, because the well-established gate benchmarking techniques are unsuitable for this form of quantum control. Here we show that the symmetries of the target many-body Hamiltonian can be used not only to benchmark but to characterize experimental errors in the quantum simulation. We use our results to develop protocols to characterize these errors, which can be implemented using state-of-the-art technology. We consider two forms of errors: (i) unitary errors arising out of systematic errors in the applied Hamiltonian and (ii) canonical non-Markovian errors arising out of random shot-to-shot fluctuations in the applied Hamiltonian. We show that the dynamics of the expectation value of the target Hamiltonian itself, which is ideally constant in time, can be used to characterize these errors. In the presence of errors, the expectation value of the target Hamiltonian shows a characteristic thermalization dynamics, when it satisfies the operator thermalization hypothesis (OTH). That is, an oscillation in the short time followed by relaxation to a steady-state value in the long time limit. We show that while the steady-state value can be used to characterize the coherent errors, the amplitude of the oscillations can be used to estimate the non-Markovian errors. We prove a sandwich theorem to establish a linear relation between the amplitude of the oscillations and the magnitude of the non-Markovian errors. Moreover, by varying the initial state, we show that the steady state values can be used to completely construct the generator of the coherent errors. Using these results, we develop two experimental protocols to characterize the unitary errors based on these results, one of which requires single-qubit addressing and the other one doesn't. We also develop a protocol to characterize non-Markovian errors. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mutual information bounded by Fisher information

We derive a general upper bound to mutual information in terms of the Fisher information. The bound may be further used to derive a lower bound for the Bayesian quadratic cost. These two provide alternatives to other inequalities in the literature (e.g., the van Trees inequality) that are useful also for cases where the latter ones give trivial bounds. We then generalize them to the quantum case, where they bound the Holevo information in terms of the quantum Fisher information. We illustrate the usefulness of our bounds with a case study in quantum phase estimation. Here, they allow us to adapt to mutual information (useful for global strategies where the prior plays an important role), the known and highly nontrivial bounds for the Fisher information in the presence of noise. The results are also useful in the context of quantum communication, both for continuous and discrete alphabets. Published by the American Physical Society 2025

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Tight Bounds on the Convergence of Noisy Random Circuits to the Uniform Distribution

We study the properties of output distributions of noisy random circuits. We obtain upper and lower bounds on the expected distance of the output distribution from the “useless” uniform distribution. These bounds are tight with respect to the dependence on circuit depth. Our proof techniques also allow us to make statements about the presence or absence of anticoncentration for both noisy and noiseless circuits. We uncover a number of interesting consequences for hardness proofs of sampling schemes that aim to show a quantum computational advantage over classical computation. Specifically, we discuss recent barrier results for depth-agnostic and/or noise-agnostic proof techniques. We show that in certain depth regimes, noise-agnostic proof techniques might still work in order to prove an often-conjectured claim in the literature on quantum computational advantage, contrary to what has been thought prior to this work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Complementarity-based complementarity: The choice of mutually unbiased observables shapes quantum uncertainty relations

Quantum uncertainty relations impose fundamental limits on the joint knowledge that can be acquired from complementary observables: Perfect knowledge of a quantum state in one basis implies maximal indetermination in all other mutually unbiased bases (MUBs). Uncertainty relations derived from joint properties of the MUBs are generally assumed to be uniform, irrespective of the specific observables chosen within a set. In this work, we demonstrate instead that the uncertainty relations can depend on the choice of observables. Through both experimental observation and numerical methods, we show that selecting different sets of three MUBs in a five-dimensional quantum system results in distinct uncertainty bounds, i.e., in varying degrees of complementarity, in terms of both entropy and variance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Geometric origin of the energy-momentum tensor improvement terms

In a flat background, the canonical energy momentum tensor of Lorentz and conformally invariant matter field theories can be improved to a symmetric and traceless tensor that gives the same conserved charges. We argue that the geometric origin of this improvement process is unveiled when the matter theory is coupled to metric-affine gravity. In particular, we show that the Belinfante-Rosenfeld improvement terms correspond to the matter theory’s hypermomentum. The improvement terms in conformally invariant matter theories are also related to the hypermomentum; however, a general proof would require an extended investigation. We demonstrate our results through various examples, such as the free massless scalar, the Maxwell field, Abelian p-forms, the Dirac field, and a nonunitary massless scalar field. Possible applications of our method for theories that break Lorentz or special conformal invariance are briefly discussed.

classical solutions in field theory↗
DOE OSTI2026

Spacetime quantum mechanics for bosonic and fermionic systems

We provide a Hilbert space approach to quantum mechanics where space and time are treated on an equal footing. Our approach replaces the standard dependence on an external classical time parameter with a spacetime-symmetric algebraic structure, thereby unifying the axioms that traditionally distinguish the treatment of spacelike and timelike separations. Standard quantum evolution can be recovered from timelike correlators, defined by means of a quantum action operator, a quantum version of the action of classical mechanics. The corresponding map also provides an alternative perspective on the path integral formulation that, in the case of fermions, does not require the use of Grassmann variables. In addition, the formalism can be interpreted in terms of generalized quantum states, codifying both the conventional information of a quantum system at a given time and its evolution. We show that these states are solutions to a quantum principle of stationary action grounded in timelike correlations and pseudo-entropies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A practical approach to determine minimal quantum gate durations using amplitude-bounded quantum controls

Here, we present an iterative scheme to estimate the minimal duration in which a quantum gate can be realized while satisfying hardware constraints on the control pulse amplitudes. The scheme performs a sequence of unconstrained numerical optimal control cycles that each minimize the gate fidelity for a given gate duration alongside an additional penalty term for the control pulse amplitudes. After each cycle, the gate duration is adjusted based on the inverse of the resulting maximum control pulse amplitudes by re-scaling the dynamics to a new duration where control pulses satisfy the amplitude constraints. Those scaled controls then serve as an initial guess for the next unconstrained optimal control cycle, using the adjusted gate duration. We provide multiple numerical examples that each demonstrate fast convergence of the scheme toward a gate duration that is close to the quantum speed limit, given the control pulse amplitude bound. The proposed technique is agnostic to the underlying system and control Hamiltonian models, as well as the target unitary gate operation, making the time-scaling iteration an easy to implement and practically useful scheme for reducing the durations of quantum gate operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Discrete theta angles, symmetries and anomalies

Gauge theories in various dimensions often admit discrete theta angles, that arise from gauging a global symmetry with an additional symmetry protected topological (SPT) phase. We discuss how the global symmetry and ’t Hooft anomaly depends on the discrete theta angles by coupling the gauge theory to a topological quantum field theory (TQFT). We observe that gauging an Abelian subgroup symmetry, that participates in symmetry extension, with an additional SPT phase leads to a new theory with an emergent Abelian symmetry that also participates in a symmetry extension. The symmetry extension of the gauge theory is controlled by the discrete theta angle which comes from the SPT phase. We find that discrete theta angles can lead to two-group symmetry in 4d 4 d QCD with SU(N),SU(N)/\mathbb{Z}_k S U ( N ) , S U ( N ) / ℤ k or SO(N) S O ( N ) gauge groups as well as various 3d 3 d and 2d 2 d gauge theories.

Hsin, Po-Shen↗
DOE OSTI2026

From Quantum Time to Manifestly Covariant QFT: On the Need for a Quantum-Action-Based Quantization

In quantum time (QT) schemes, time is promoted to a degree of freedom, allowing Lorentz covariance to be made explicit for single particles. We ask whether this can be lifted to QFT so that Lorentz covariance becomes manifest at the Hilbert-space level, rather than being hidden as in the standard canonical formulation. We address this question by proposing a second-quantized approach in which the elementary particle is the QT particle itself, leading naturally to the notion of spacetime field algebras and of quantum action. We show, however, that a naive many-body construction runs into inconsistencies. To pinpoint their origin we introduce a classical counterpart of the second-quantized formalism, spacetime classical mechanics (SCM), and prove a no-go theorem: Dirac quantization of SCM collapses back to standard QFT and therefore hides covariance. We circumvent this problem by presenting a quantum-action-based quantization that yields a spacetime version of quantum mechanics (SQM), making covariance manifest for (interacting) QFTs. Finally, we show that this resolution is tied to a genuine spacetime generalization of the notion of a quantum state, required by causality and closely connected to recent “states over time” proposals and, in dS/CFT–motivated settings, to microscopic notions of timelike entanglement and emergent time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. Here we present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Cornering relative symmetry theories

The symmetry data of a 𝑑-dimensional quantum field theory (QFT) can often be captured in terms of a higher-dimensional symmetry topological field theory. In top-down (i.e., stringy) realizations of this structure, the QFT in question is localized in a higher-dimensional bulk. In many cases of interest, however, the associated (𝑑+1)-dimensional bulk is not fully gapped and one must instead consider a filtration of theories to reach a gapped bulk in 𝐷 =𝑑 + 𝑚 dimensions. Overall, this leads us to a nested structure of relative symmetry theories which descend to coupled edge modes, with the original QFT degrees of freedom localized at a corner of this 𝐷-dimensional bulk system. We present a bottom-up characterization of this structure and also show how it naturally arises in a number of string-based constructions of QFTs with both finite and continuous symmetries.

M-theory↗
DOE OSTI2024

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the “gold standard” CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Moonshine, superconformal symmetry, and quantum error correction

Special conformal field theories can have symmetry groups which are interesting sporadic finite simple groups. Famous examples include the Monster symmetry group of a c = 24 twodimensional conformal field theory (CFT) constructed by Frenkel, Lepowsky and Meurman, and the Conway symmetry group of a c = 12 CFT explored in detail by Duncan and Mack-Crane. The Mathieu moonshine connection between the K3 elliptic genus and the Mathieu group M24 has led to the study of K3 sigma models with large symmetry groups. A particular K3 CFT with a maximal symmetry group preserving (4, 4) superconformal symmetry was studied in beautiful work by Gaberdiel, Taormina, Volpato, and Wendland [41]. The present paper shows that in both the GTVW and c = 12 theories the construction of superconformal generators can be understood via the theory of quantum error correcting codes. The automorphism groups of these codes lift to symmetry groups in the CFT preserving the superconformal generators. In the case of the N = 1 supercurrent of the GTVW model our result, combined with a result of T. Johnson-Freyd implies the symmetry group is the maximal subgroup of M24 known as the sextet group. (The sextet group is also known as the holomorph of the hexacode.) Building on [41] the Ramond-Ramond sector of the GTVW model is related to the Miracle Octad Generator which in turn leads to a role for the Golay code as a group of symmetries of RR states. Moreover, (4, 1) superconformal symmetry suffices to define and decompose the elliptic genus of a K3 sigma model into characters of the N = 4 superconformal algebra. The symmetry group preserving (4, 1) is larger than that preserving (4, 4).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗
DOE OSTI2024

The expressivity of classical and quantum neural networks on entanglement entropy

Abstract Analytically continuing the von Neumann entropy from Rényi entropies is a challenging task in quantum field theory. While then-th Rényi entropy can be computed using the replica method in the path integral representation of quantum field theory, the analytic continuation can only be achieved for some simple systems on a case-by-case basis. In this work, we propose a general framework to tackle this problem using classical and quantum neural networks with supervised learning. We begin by studying several examples with known von Neumann entropy, where the input data is generated by representing$${\text {Tr}}\rho _A^n$$ Tr ρ A n with a generating function. We adopt KerasTuner to determine the optimal network architecture and hyperparameters with limited data. In addition, we frame a similar problem in terms of quantum machine learning models, where the expressivity of the quantum models for the entanglement entropy as a partial Fourier series is established. Our proposed methods can accurately predict the von Neumann and Rényi entropies numerically, highlighting the potential of deep learning techniques for solving problems in quantum information theory.

Physics↗
DOE OSTI2024

Scattering wave packets of hadrons in gauge theories: Preparation on a quantum computer

Quantum simulation holds promise of enabling a complete description of high-energy scattering processes rooted in gauge theories of the Standard Model. A first step in such simulations is preparation of interacting hadronic wave packets. To create the wave packets, one typically resorts to adiabatic evolution to bridge between wave packets in the free theory and those in the interacting theory, rendering the simulation resource intensive. In this work, we construct a wave-packet creation operator directly in the interacting theory to circumvent adiabatic evolution, taking advantage of resource-efficient schemes for ground-state preparation, such as variational quantum eigensolvers. By means of an ansatz for bound mesonic excitations in confining gauge theories, which is subsequently optimized using classical or quantum methods, we show that interacting mesonic wave packets can be created efficiently and accurately using digital quantum algorithms that we develop. Specifically, we obtain high-fidelity mesonic wave packets in the Z 2 and U(1) lattice gauge theories coupled to fermionic matter in 1+1 dimensions. Our method is applicable to both perturbative and non-perturbative regimes of couplings. The wave-packet creation circuit for the case of the Z 2 lattice gauge theory is built and implemented on the Quantinuum H1-1 trapped-ion quantum computer using 13 qubits and up to 308 entangling gates. The fidelities agree well with classical benchmark calculations after employing a simple symmetry-based noise-mitigation technique. This work serves as a step toward quantum computing scattering processes in quantum chromodynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quantum simulation of massive Thirring and Gross--Neveu models for arbitrary number of flavors

The study of fermionic quantum field theories is an important problem for realizing the standard model of particle physics on a quantum computer. As a step towards this goal, we consider the massive Thirring and Gross--Neveu models with arbitrary number of fermion flavors, $N_f$, discretized on a spatial one-dimensional lattice of size $L$ in the Hamiltonian formulation. We compute the gate complexity using the higher-order product formula and using block-encoding/qubitization and quantum singular value transformations in the limit of large $N_f$ and $L$. We also prepare the ground states of both models with excellent fidelity for system sizes up to 20 qubits with $N_f = 1,2,3,4$ using the adaptive-variational quantum imaginary time algorithm. In addition, we also classify the dynamical Lie algebras of these relativistic fermionic models and show that they belong to the same isomorphism class. Our work is a concrete step towards the quantum simulation of real-time dynamics of large $N_f$ fermionic quantum field theories models relevant for chiral symmetry breaking, understanding dimensional transmutation, and exploring the conformal window of field theories on near-term and early fault-tolerant quantum computers.

FOS: Physical sciences↗
DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗