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DOE OSTI2026

Materials Studies of Niobium Thin Films for Quantum Circuit Applications: Progress and Challenges

Niobium (Nb) films have emerged as a crucial material in the development of superconducting qubits, which are key components in quantum computing technology. Here, this review provides a comprehensive examination of Nb films from a materials perspective, focusing on their intrinsic properties, fabrication methods/techniques, and their influence on qubit performance, particularly through surface and interface driven loss mechanisms. We discuss the key material properties that are essential for qubit operation. Various deposition techniques for Nb thin films, such as sputtering, evaporation, molecular beam epitaxy, and atomic layer deposition, are explored, alongside their impact on film quality, uniformity, and qubit performance. Additionally, the influence of surface roughness, thin-film thickness, and substrate materials on quantum coherence is analyzed. Challenges such as defects and material degradation in Nb films are reviewed, along with strategies to mitigate these issues. Finally, we present the latest advancements and future directions in Nb film research, including potential improvements to enhance qubit coherence and scalability for large-scale quantum computing systems. Ultimately, a deeper understanding of surface and interface phenomena is essential for pushing the limits of qubit performance and realizing next-generation quantum technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

QCI Common

There are many common software patterns and utilities for the ORNL Quantum Computing Institute that can and should be shared across projects. Otherwise we find duplication of code which adds unwanted complexity. This is a software product seeks to alleviate this by providing common utilities such as object factories, graph data structures, parameter input mechanisms, etc., for other software products within the ORNL Quantum Computing Institute. This work enables pure basic research, has no export controlled utilities, and has no real commercial value.

McCaskey, AlexanderJ.↗

DOE OSTI2016

QCI Common

McCaskey, Alexander J.↗

DOE OSTI2026

High-Purity Quantum Emission from an Au 24 (S-CH 2 Ph- t Bu) 20 Nanocluster at Room Temperature

Atomically precise gold nanoclusters have garnered significant attention for their diverse applications, ranging from biological labeling to optoelectronics. Their potential in optical quantum computing, which calls for ideal single-photon sources, has recently become a key area of interest. In the current work, we use photon antibunching experiments to explore the single-photon emission efficiency of atomically precise Au 24 nanoclusters protected by 4-tert-butylbenzyl mercaptan ligands (Au 24 (TBBM) 20 ). This cluster exhibits quantum emission with good photostability and without any observable blinking or spectral drift at room temperature under an inert gas atmosphere, with antibunching dips (g 2 (0)) as low as 0.07 in the solid state or, equivalently, a single-photon purity of 93% under time-gated conditions. Transient absorption and time-gated antibunching studies reveal that the short emission lifetime of this cluster and its high photoluminescence quantum yield in the solid state play critical roles in enhancing the emitted single-photon purity. This research advances the understanding of single-emitter behavior in atomically precise gold nanoclusters, contributing to the development of stable quantum emitters that are essential for quantum computing and cryptography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quantum simulations employing connected moments expansions

Further advancement of quantum computing (QC) is contingent on enabling many-body models that avoid deep circuits and excessive use of CNOT gates. To this end, we develop a QC approach employing finite-order connected moment expansions (CMX) and affordable procedures for initial state preparation. We demonstrate the performance of our approach employing several quantum variants of CMX through the classical emulations on the H2 molecule potential energy surface and the Anderson model with a broad range of correlation strength. The results show that our approach is robust and flexible. Good agreements with exact solutions can be maintained even at the dissociation and strong correlation limits.

quantum computing, quantum chemistry, Electron cor↗

DOE OSTI2022

Cross-platform comparison of arbitrary quantum states

As we approach the era of quantum advantage, when quantum computers (QCs) can outperform any classical computer on particular tasks, there remains the difficult challenge of how to validate their performance. While algorithmic success can be easily verified in some instances such as number factoring or oracular algorithms, these approaches only provide pass/fail information of executing specific tasks for a single QC. On the other hand, a comparison between different QCs preparing nominally the same arbitrary circuit provides an insight for generic validation: a quantum computation is only as valid as the agreement between the results produced on different QCs. Such an approach is also at the heart of evaluating metrological standards such as disparate atomic clocks. In this paper, we report a cross-platform QC comparison using randomized and correlated measurements that results in a wealth of information on the QC systems. We execute several quantum circuits on widely different physical QC platforms and analyze the cross-platform state fidelities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Unitary Selective Coupled-Cluster Method

Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such simulations. Standard unitary coupled-cluster with singles and doubles (UCCSD) ansatz tends to have a large number of insignificant terms that do not lower the energy of the system. In this work, we present a unitary selective coupled-cluster method, a way to construct a unitary coupled-cluster ansatz iteratively using a selection procedure with excitations up to fourth order. This approach uses the electronic Hamiltonian matrix elements and the amplitudes for excitations already present in the ansatz to find the important excitations of higher order and to add them to the ansatz. The important feature of the method is that it systematically reduces the energy error with increasing ansatz size for a set of test molecules. {The main advantage of the proposed method is that the effort to increase the ansatz does not require any additional measurements on a quantum computer.}

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Mitigation of Cosmic Rays-Induced Errors in Superconducting Quantum Processors

Environmental radioactivity and cosmic-rays have recently been identified as a source of decoherence in super-conducting quantum bits (qubits). In particular, the absorption of cosmic-ray muons and gamma rays emitted by naturally occurring radioactive isotopes in the qubit substrate leads to correlated errors in superconducting quantum processors, posing significant challenges to quantum error correction. To enable quantum computing to scale, it is therefore necessary the devel-opment of mitigation strategies to prevent, or keep under control, error bursts due to particle impacts in the chip. While most environmental radioactive sources can be effectively suppressed using dedicated shielding, cosmic-ray muons, with their high penetration capability, can only be mitigated by moving the entire facility in a deep underground laboratory. This work explores the potential for developing a novel class of quantum processors equipped with an active veto system to protect superconducting-based quantum computers from the detrimental effects of atmospheric muons. Such a device would enable the identification of an atmospheric muon interaction within the processor and veto all operations performed during the occurrence of such an interaction. By demonstrating high detection efficiency and negligible dead time, we aim to establish that the future of quantum processors can be envisioned in above-around facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Ablation loading of barium ions into a surface-electrode trap

Trapped-ion quantum information processing may benefit from qubits encoded in isotopes that are practically available in only small quantities, e.g., due to low natural abundance or radioactivity. Laser ablation provides a method of controllably liberating neutral atoms or ions from low-volume targets, but energetic ablation products can be difficult to confine in the small ion-electrode distance, micron-scale microfabricated traps amenable to high-speed, high-fidelity manipulation of ion arrays. Here, we investigate ablation-based ion loading into surface-electrode traps of different sizes to test a model describing ion loading probability as a function of effective trap volume and other trap parameters. We characterize loading of ablated barium from a metallic source in two cryogenic surface-electrode traps with 730 and 50 μm ion-electrode distances. Furthermore, our loading rate agrees with a predictive analytical model, providing insight for the confinement of limited-quantity species of interest for quantum computing, simulation, and sensing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Variational Quantum Linear Solver

Previously proposed quantum algorithms for solving linear systems of equations cannot be implemented in the near term due to the re quired circuit depth. Here, we propose a hybrid quantum-classical algorithm, called Variational Quantum Linear Solver (VQLS), for solving linear systems on near-term quantum computers. VQLS seeks to variationally prepare |x$\rangle$ such that A|x$\rangle$ ∝ |b$\rangle$. We derive an operationally meaningful termination condition for VQLS that allows one to guarantee that a desired solution precision ϵ is achieved. Specifically, we prove that C $&GreaterSlantEqual;$ ϵ 2 /κ 2 , where C is the VQLS cost function and κ is the condition number of A. We present efficient quantum circuits to estimate C, while providing evidence for the classical hardness of its estimation. Using Rigetti’s quantum computer, we success fully implement VQLS up to a problem size of 1024 × 1024. Finally, we numerically solve nontrivial problems of size up to 2 50 × 2 50 . For the specific examples that we consider, we heuristically find that the time complexity of VQLS scales efficiently in ϵ, κ, and the system size N.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Optical quantum bit string comparator

Quantum computation has attracted much attention and several quantum algorithms have been proposed in the literature. However, the hardware able to implement such algorithms is still a challenge. In this work, we provide an optical setup for implementation of a quantum bit string comparator, QBSC, for polarization-based qubit, using the non-linear Kerr effect. The QBSC is an important structure for implementation of conditional statements in quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein

The attachment of the spike protein in SARS-CoV-2 to host cells and the initiation of viral invasion are two critical processes in the viral infection and transmission in which the presence of unique furin (S1/S2) and TMPRSS2 (S2') cleavage sites play a pivotal role. We provide a detailed analysis of the impact of the BA.1 Omicron mutations vicinal to these cleavage sites using a novel computational method based on the amino acid–amino acid bond pair unit (AABPU), a specific protein structural unit as a proxy for quantifying the atomic interaction. Our study is focused mainly on the spike region between subdomain 2 (SD2) and the central helix (CH), which contains both S1/S2 and S2' cleavage sites. Based on ab initio quantum calculations, we have identified several key features related to the electronic structure and bonding of the Omicron mutations that significantly increase the size of the relevant AABPUs and the positive charge. These findings enable us to conjecture on the biological role of Omicron mutations and their specific effects on cleavage sites and identify the principles that can be of some value in analyzing new variants.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

LUNA: LUT-Based Neural Architecture for Fast and Low-Cost Qubit Readout

Qubit readout is a critical operation in quantum computing systems, which maps the analog response of qubits into discrete classical states. Deep neural networks (DNNs) have recently emerged as a promising solution to improve readout accuracy . Prior hardware implementations of DNN-based readout are resource-intensive and suffer from high inference latency, limiting their practical use in low-latency decoding and quantum error correction (QEC) loops. This paper proposes LUNA, a fast and efficient superconducting qubit readout accelerator that combines low-cost integrator-based preprocessing with Look-Up Table (LUT) based neural networks for classification. The architecture uses simple integrators for dimensionality reduction with minimal hardware overhead, and employs LogicNets (DNNs synthesized into LUT logic) to drastically reduce resource usage while enabling ultra-low-latency inference. We integrate this with a differential evolution based exploration and optimization framework to identify high-quality design points. Our results show up to a 10.95x reduction in area and 30% lower latency with little to no loss in fidelity compared to the state-of-the-art. LUNA enables scalable, low-footprint, and high-speed qubit readout, supporting the development of larger and more reliable quantum computing systems.

Farooq, M. A. [Arizona State U., Tempe]↗

DOE OSTI2022

Experimental Measurement of Out-of-Time-Ordered Correlators at Finite Temperature

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will extend our ability to explore fundamental aspects of these fields and the subtle connections between them. Here, we demonstrate an experimental method to measure OTOCs at finite temperatures and use the method to study their temperature dependence. These measurements are performed on a digital quantum computer running a simulation of the transverse field Ising model. Our flexible method, based on the creation of a thermofield double state, can be extended to other models and enables us to probe the OTOC’s temperature-dependent decay rate. Measuring this decay rate opens up the possibility of testing the fundamental temperature-dependent bounds on quantum information scrambling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Adaptively controlled fast production of defect-free beryllium ion crystals using pulsed laser ablation

Trapped atomic ions find wide applications ranging from precision measurement to quantum information science and quantum computing. Beryllium ions are widely used due to the light mass and convenient atomic structure of beryllium; however, conventional ion loading from thermal ovens exerts undesirable gas loads for a prolonged duration. Here, we demonstrate a method to rapidly produce pure linear chains of beryllium ions with pulsed laser ablation, serving as a starting point for large-scale quantum information processing. Our method is fast compared to thermal ovens, reduces the gas load to only 10 -12 Torr (10 -10 Pa) level, yields a short recovery time of a few seconds, and also eliminates the need for a deep ultraviolet laser for photoionization. We also study the loading dynamics, which show non-Poissonian statistics in the presence of sympathetic cooling. In addition, we apply feedback control to obtain defect-free ion chains with desirable lengths.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of the QSD algorithms have focused on solving the eigenpair problem for ground, excited-state, and thermal observable estimation, there has been a lot less work in considering QSD algorithms for the problem of quantum dynamical simulation. In this work, we propose several quantum Krylov fast-forwarding (QKFF) algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware. Our algorithms use real-time evolved Krylov basis states prepared on the quantum computer and a multi-reference subspace method to ensure convergence towards high-fidelity, long-time dynamics. In particular, we show that the proposed multi-reference methodology provides a systematic way of trading off circuit depth with classical post-processing complexity. Further, we also demonstrate the efficacy of our approach through numerical implementations for several quantum chemistry problems including the calculation of the auto-correlation and dipole moment correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Observability of localized magnetoplasmons in quantum dots: Scrutinizing the eligibility of far-infrared, Raman, and electron-energy-loss spectroscopies

We investigate a one-component, quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn’s theorem (GKT) in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energies capable of being explored with the FIR, Raman, and/or electron-energy-loss spectroscopy. This implies that either of these probes is competent in observing the localized magnetoplasmons in the system. As an application of the rigorous analytical diagnosis of the system, we have presented various pertinent single-particle, such as Fock-Darwin spectrum, Fermi energy, zigzag excitation spectrum, and magneto-optical transitions, and the many-particle phenomena, such as magneto-optical absorption, Raman intensity, and electron energy-loss probability. In the latter, the energy position of the resonance peaks is observed to be independent of the electron-electron interactions and hence of the number of electrons in the quantum dot in compliance with the GKT. It is found that both confinement potential and magnetic field play a decisive role in influencing the aforementioned many-particle phenomena. Specifically, increasing (decreasing) the strength of the confining potential is found to be analogous to shrinking (expanding) the size of the quantum dots and results into a blue (red) shift in the respective spectra. Intensifying the magnetic field has two-fold effects in the resonance spectra associated with all three spectroscopies considered here: the lower resonance peak observes a red shift, whereas the higher one experiences a blue shift. This is a unique and intriguing behavior observed in the quantum dots with complete confinement. A deeper insight into the physics of the quantum dots is paving the way for their implementation in such diverse fields as quantum computing and medical imaging.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗