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DOE OSTI2019

Accounting for errors in quantum algorithms via individual error reduction

Abstract We discuss a surprisingly simple scheme for accounting (and removal) of error in observables determined from quantum algorithms. A correction to the value of the observable is calculated by first measuring the observable with all error sources active and subsequently measuring the observable with each error source reduced separately. We apply this scheme to the variational quantum eigensolver, simulating the calculation of the ground state energy of equilibrium H 2 and LiH in the presence of several noise sources, including amplitude damping, dephasing, thermal noise, and correlated noise. We show that this scheme provides a decrease in the needed quality of the qubits by up to two orders of magnitude. In near-term quantum computing, where full fault-tolerant error correction is too expensive, this scheme provides a route to significantly more accurate calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding

Quantum computing calibration depends on interpreting experimental data, and calibration plots provide the most universal human-readable representation for this task, yet no systematic evaluation exists of how well vision-language models (VLMs) interpret them. We introduce QCalEval, the first VLM benchmark for quantum calibration plots: 243 samples across 87 scenario types from 22 experiment families, spanning superconducting qubits and neutral atoms, evaluated on six question types in both zero-shot and in-context learning settings. The best general-purpose zero-shot model reaches a mean score of 72.3, and many open-weight models degrade under multi-image in-context learning, whereas frontier closed models improve substantially. A supervised fine-tuning ablation at the 9-billion-parameter scale shows that SFT improves zero-shot performance but cannot close the multimodal in-context learning gap. As a reference case study, we release NVIDIA Ising Calibration 1, an open-weight model based on Qwen3.5-35B-A3B that reaches 74.7 zero-shot average score.

Cao, Shuxiang↗

DOE OSTI2021

Koopman wavefunctions and Clebsch variables in Vlasov–Maxwell kinetic theory

Motivated by recent discussions on the possible role of quantum computation in plasma simulations, here, we present different approaches to Koopman's Hilbert-space formulation of classical mechanics in the context of Vlasov–Maxwell kinetic theory. The celebrated Koopman–von Neumann construction is provided with two different Hamiltonian structures: one is canonical and recovers the usual Clebsch representation of the Vlasov density, the other is non-canonical and appears to overcome certain issues emerging in the canonical formalism. Furthermore, the canonical structure is restored for a variant of the Koopman–von Neumann construction that carries a different phase dynamics. Going back to van Hove's prequantum theory, the corresponding Koopman–van Hove equation provides an alternative Clebsch representation which is then coupled to the electromagnetic fields. Finally, the role of gauge transformations in the new context is discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Sample-Efficient Adaptive Calibration of Quantum Networks Using Bayesian Optimization

All physical systems employed for quantum information tasks must act as unbiased carriers of encoded quantum states. Ensuring such indistinguishability of information carriers is a major challenge in many quantum information applications, including advanced quantum communication protocols. For photons, the workhorses of quantum communication networks, it is difficult to obtain and maintain their indistinguishability because of environment-induced transformations and loss imparted by communication channels, especially in noisy scenarios. Conventional strategies to mitigate these transformations often require hardware or software overhead that is restrictive (e.g., adding noise), infeasible (e.g., on a satellite), or time-consuming for deployed networks. In this work we propose and develop resource-efficient Bayesian optimization techniques to rapidly and adaptively calibrate the indistinguishability of individual photons for quantum networks using only information derived from their measurement. To experimentally validate our approach, we demonstrate the optimization of Hong-Ou-Mandel interference between two photons-a central task in quantum networking- finding rapid, efficient, and reliable convergence towards maximal photon indistinguishability in the presence of high loss and shot noise. We expect our resource-optimized and experimentally friendly methodology will allow fast and reliable calibration of indistinguishable quanta, a necessary task in distributed quantum computing, communications, and sensing, as well as for fundamental investigations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Trapped Electrons and Ions as Particle Detectors

Electrons and ions trapped with electromagnetic fields have long served as important high-precision metrological instruments, and more recently have also been proposed as a platform for quantum information processing. Here we point out that these systems can also be used as highly sensitive detectors of passing charged particles, due to the combination of their extreme charge-to-mass ratio and low-noise quantum readout and control. In particular, these systems can be used to detect energy depositions many orders of magnitude below typical ionization scales. As illustrations, we suggest some applications in particle physics. We outline a nondestructive time-of-flight measurement capable of sub-eV energy resolution for slowly moving, collimated particles. We also show that current devices can be used to provide competitive sensitivity to models where ambient dark matter particles carry small electric millicharges $\ll$e. Furthermore, our calculations may also be useful in the characterization of noise in quantum computers coming from backgrounds of charged particles.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Materials challenges for quantum technologies based on color centers in diamond

Emerging quantum technologies require precise control over quantum systems of increasing complexity. Defects in diamond, particularly the negatively charged nitrogen-vacancy center, are a promising platform with the potential to enable technologies ranging from ultra-sensitive nanoscale quantum sensors, to quantum repeaters for long distance quantum networks, to simulators of complex dynamical processes in many-body quantum systems, to scalable quantum computers. While these advances are due in large part to the distinct material properties of diamond, the uniqueness of this material also presents difficulties, and there is a growing need for novel materials science techniques for characterization, growth, defect control, and fabrication dedicated to realizing quantum applications with diamond. In this article we identify and discuss the major materials science challenges and opportunities associated with diamond quantum technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Probing Trions at Chemically Tailored Trapping Defects

Trions, charged excitons that are reminiscent of hydrogen and positronium ions, have been intensively studied for energy harvesting, light-emitting diodes, lasing, and quantum computing applications because of their inherent connection with electron spin and dark excitons. However, these quasi-particles are typically present as a minority species at room temperature making it difficult for quantitative experimental measurements. Here, we show that by chemically engineering the well depth of sp 3 quantum defects through a series of alkyl functional groups covalently attached to semiconducting carbon nanotube hosts, trions can be efficiently generated and localized at the trapping chemical defects. The exciton-electron binding energy of the trapped trion approaches 119 meV, which more than doubles that of “free” trions in the same host material (54 meV) and other nanoscale systems (2–45 meV). Magnetoluminescence spectroscopy suggests the absence of dark states in the energetic vicinity of trapped trions. Unexpectedly, the trapped trions are approximately 7.3-fold brighter than the brightest previously reported and 16 times as bright as native nanotube excitons, with a photoluminescence lifetime that is more than 100 times larger than that of free trions. These intriguing observations are understood by an efficient conversion of dark excitons to bright trions at the defect sites. This work makes trions synthetically accessible and uncovers the rich photophysics of these tricarrier quasi-particles, which may find broad implications in bioimaging, chemical sensing, energy harvesting, and light emitting in the short-wave infrared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Dipolar quantum logic for freely rotating trapped molecular ions

We consider the practical feasibility of using the direct, electric dipole-dipole interaction between cotrapped molecular ions for robust quantum logic without the need for static polarizing fields. Here, the use of oscillating dipole moments, as opposed to static electric dipoles, dynamically decouples the dipoles from laboratory fields, including the electric fields of the trap itself. Further, this implementation does not require the quantum control of motion, potentially removing a major roadblock to ion trap quantum computing scalability. Since the polarizing field is electromagnetic radiation, even pairs of states with splittings in the THz regime can be fully polarized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Quantum real-time evolution using tensor renormalization group methods

We introduce an approach for approximate real-time evolution of quantum systems using tensor renormalization group (TRG) methods originally developed for imaginary time. We use higher-order TRG to generate a coarse-grained time evolution operator for a 1+1⁢D transverse Ising model with a longitudinal field. We show that the standard tensor norm used for the singular value decomposition-based truncation is degenerate and propose an alternate method to discriminate. We show that it is effective and efficient in evolving Gaussian wave packets for one and two particles in the disordered phase, while ordered phase behavior is more challenging to capture. We compare our algorithm with local simulators for universal quantum computers and discuss possible benchmarking in the near future.

lattice gauge theory↗

DOE OSTI2025

Low-dimensional solid-state single-photon emitters

Solid-state single-photon emitters (SPEs) are attracting significant attention as fundamental components in quantum computing, communication, and sensing. Low-dimensional materials-based SPEs (LD-SPEs) have drawn particular interest due to their high photon extraction efficiency, ease of integration with photonic circuits, and strong coupling with external fields. The accessible surfaces of LD materials allow for deterministic control over quantum light emission, while enhanced quantum confinement and light–matter interactions improve photon emissive properties. This perspective examines recent progress in LD-SPEs across four key materials: zero-dimensional (0D) semiconductor quantum dots, one-dimensional (1D) nanotubes, two-dimensional (2D) materials, including hexagonal boron nitride (hBN) and transition metal dichalcogenides (TMDCs). We explore their structural and photophysical properties, along with techniques such as spectral tuning and cavity coupling, which enhance SPE performance. Finally, we address future challenges and suggest strategies for optimizing LD-SPEs for practical quantum applications.

42 ENGINEERING↗

DOE OSTI2019

New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community

In computational quantum chemistry, the basis set is a fundamental input to many types of simulations, and the choice of basis set can have dramatic effects on both the accuracy and performance of the simulation. Due to this fundamental nature, basis sets have been developed starting at the beginning of the computational chemistry field, and extending to the present day, with new basis sets taking into account new theories and methods now accessible due to increases in computing power. Practically, computations are most comparable when they use the same basis set. However, early distribution channels often led to differing incorporation of basis sets indifferent computational chemistry codes, harming reproducibility and introducing errors in calculations that can go unnoticed. Such errors can be due to many causes, including transcription errors, neglecting publication of the full precision of numerical values, updated values not being incorporated in a timely manner, or development of an ‘improved’ version by different developers that retains the same name as the original basis set. Therefore, there was a need to store basis sets in a central location and make them easily and freely accessible by any researcher. The Basis Set Exchange (BSE) is widely considered by the field to be such a resource.

basis set, ab initio, web application, web interfa↗

DOE OSTI2023

A formally certified end-to-end implementation of Shor’s factorization algorithm

Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but it is useful only if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a less recognized obstacle to correctness is that of human programming errors—“bugs.” Techniques familiar to most programmers from the classical domain for avoiding, discovering, and diagnosing bugs do not easily transfer, at scale, to the quantum domain because of its unique characteristics. To address this problem, we have been working to adapt formal methods to quantum programming. With such methods, a programmer writes a mathematical specification alongside the program and semiautomatically proves the program correct with respect to it. The proof’s validity is automatically confirmed—certified—by a “proof assistant.” Formal methods have successfully yielded high-assurance classical software artifacts, and the underlying technology has produced certified proofs of major mathematical theorems. As a demonstration of the feasibility of applying formal methods to quantum programming, we present a formally certified end-to-end implementation of Shor’s prime factorization algorithm, developed as part of a framework for applying the certified approach to general applications. By leveraging our framework, one can significantly reduce the effects of human errors and obtain a high-assurance implementation of large-scale quantum applications in a principled way.

Science & Technology - Other Topics↗

DOE OSTI2021

Search for efficient formulations for Hamiltonian simulation of non-Abelian lattice gauge theories

Hamiltonian formulation of lattice gauge theories (LGTs) is the most natural framework for the purpose of quantum simulation, an area of research that is growing with advances in quantum-computing algorithms and hardware. It, therefore, remains an important task to identify the most accurate, while computationally economic, Hamiltonian formulation(s) in such theories, considering the necessary truncation imposed on the Hilbert space of gauge bosons with any finite computing resources. This paper is a first step toward addressing this question in the case of non-Abelian LGTs, which further require the imposition of non-Abelian Gauss’s laws on the Hilbert space, introducing additional computational complexity. Focusing on the case of SU(2) LGT in 1+1 dimensions coupled to one flavor of fermionic matter, a number of different formulations of the original Kogut-Susskind framework are analyzed with regard to the dependence of the dimension of the physical Hilbert space on boundary conditions, system’s size, and the cutoff on the excitations of gauge bosons. The impact of such dependencies on the accuracy of the spectrum and dynamics obtained from a Hamiltonian computation is examined, and the (classical) computational-resource requirements given these considerations are studied. Besides the well-known angular-momentum formulation of the theory, the cases of purely fermionic and purely bosonic formulations (with open boundary conditions), and the Loop-String-Hadron formulation are analyzed, along with a brief discussion of a Quantum-Link-Model formulation of the same theory. Clear advantages are found in working with the Loop-String-Hadron framework which implements non-Abelian Gauss’s laws a priori using a complete set of gauge-invariant operators. Although small lattices are studied in the numerical analysis of this work, and only the simplest algorithms are considered, a range of conclusions will be applicable to larger systems and potentially to higher dimensions. Future studies will extend this investigation to the analysis of resource requirements for quantum simulations of non-Abelian LGT, with the goal of shedding light on the most efficient Hamiltonian formulation of gauge theories of relevance in nature

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Relativistic generalized uncertainty principle

The Generalized Uncertainty Principle and the related minimum length are normally considered in non-relativistic Quantum Mechanics. Extending it to relativistic theories is important for having a Lorentz invariant minimum length and for testing the modified Heisenberg principle at high energies. In this paper, we formulate a relativistic Generalized Uncertainty Principle. We then use this to write the modified Klein–Gordon, Schrödinger and Dirac equations, and compute quantum gravity corrections to the relativistic hydrogen atom, particle in a box, and the linear harmonic oscillator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Generalized Cycle Benchmarking Algorithm for Characterizing Midcircuit Measurements

Midcircuit measurements (MCMs) are crucial ingredients in the development of fault-tolerant quantum computation. While there have been rapid experimental progresses in realizing MCMs, a systematic method for characterizing noisy MCMs is still under exploration. In this work, we develop a cycle benchmarking (CB)-type algorithm to characterize noisy MCMs. The key idea is to use a joint Fourier transform on the classical and quantum registers and then estimate parameters in the Fourier space, analogous to Pauli fidelities used in CB-type algorithms for characterizing the Pauli-noise channel of Clifford gates. Furthermore, we develop a theory of the noise learnability of MCMs, which determines what information can be learned about the noise model (in the presence of state preparation and terminating measurement noise) and what cannot, which shows that all learnable information can be learned using our algorithm. As an application, we show how to use the learned information to test the independence between measurement noise and state-preparation noise in an MCM. Finally, we conduct numerical simulations to illustrate the practical applicability of the algorithm. Similar to other CB-type algorithms, we expect the algorithm to provide a useful toolkit that is of experimental interest. Published by the American Physical Society 2025

Zhang, Zhihan (ORCID:0009000862907691)↗

DOE OSTI2024

A Framework for Integrating Quantum Simulation and High Performance Computing

Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real quantum resources. In the context of high-performance computing (HPC), the incorporation of simulation software can often take advantage of the powerful resources to help scale-up the simulation size. The configuration, installation and operation of these quantum simulation packages on HPC resources can often be rather daunting and increases friction for experimentation by scientific application developers. We describe a framework to help streamline access to quantum simulation software running on HPC resources. This includes an interface for circuit-based quantum computing tasks, as well as the necessary resource management infrastructure to make effective use of the underlying HPC resources. The primary contributions of this work include a classification of different usage models for quantum simulation in an HPC context, a review of the software architecture for our approach and a detailed description of the prototype implementation to experiment with these ideas using two different simulators (TNQVM & NWQ-Sim). We include initial experimental results running on the Frontier supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) using a synthetic workload generated via the SupermarQ quantum benchmarking framework.

Shehata, Amir [ORNL] (ORCID:0000000224531426)↗

DOE OSTI2017

In-plane g factor of low-density two-dimensional holes in a Ge quantum well.

High-mobility two-dimensional (2D) holes residing in a Ge quantum well are a new electronic system with potentials in quantum computing and spintronics. Since for any electronic material, the effective mass and the g factor are two fundamental material parameters that determine the material response to electric and magnetic fields, measuring these two parameters in this material system is thus an important task that needs to be completed urgently. Because of the quantum confinement in the crystal growth direction (z), the biaxial strain of epitaxial Ge on SiGe, and the valance band nature, both the effective mass and the g factor can show very strong anisotropy. In particular, the in-plane g factor (g ip ) can be vanishingly small while the perpendicular g factor (g z ) can be much larger than 2. Here we report the measurement of g ip at very low hole densities using in-plane magneto-resistance measurement performed at the NHMFL.

36 MATERIALS SCIENCE↗

DOE OSTI2026

A Cryogenic Muon Tagging System Integrated with a Superconducting Qubit Device for Radiation-Induced Error Mitigation

Superconducting qubits are highly sensitive to ionizing radiation, which can induce correlated errors and limit scalable fault-tolerant quantum computing. In particular, cosmic-ray muons can deposit energy in the substrate, generating phonon bursts that break Cooper pairs and produce quasiparticles, leading to correlated decoherence events across multiple qubits. We present the development of a cryogenic muon tagging system based on Kinetic Inductance Detectors (KIDs) and its integration with superconducting quantum hardware. Originally developed within the ACE-SuperQ project and validated as a standalone detector, the system demonstrated a muon tagging efficiency of approximately 90% and excellent agreement with Monte Carlo simulations. Building on this validation, the tagging system has been integrated with a multi-qubit superconducting chip operated in a dilution refrigerator. The detector configuration consists of a multi-layer KID stack arranged above and below the quantum device, enabling time-coincident identification of muon-induced events within the same cryogenic environment. The integrated setup has been successfully commissioned, enabling simultaneous operation of the qubit chip and the muon tagging system. A first measurement campaign has been carried out, and preliminary data show time-correlated events between the muon tagging detectors and the qubit readout. A quantitative analysis of radiation-induced effects on qubit performance is currently ongoing. This work represents a step toward the implementation of event-level radiation tagging as a tool for characterizing and potentially mitigating correlated errors in superconducting quantum processors, while establishing a modular platform for future studies at the interface between particle physics and quantum information science.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗