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DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗

DOE OSTI2020

Noisy Intermediate-Scale Quantum Applications on a Pathfinder System

Work performed under this one-year LDRD was concerned with estimating resource requirements for small quantum test beds that are expected to be available in the near future. This work represents a preliminary demonstration of our ability to leverage quantum hardware for solving small quantum simulation problems in areas of interest to the DOE. The algorithms enabling such studies are hybrid quantum-classical variational algorithms, in particular the widely-used variational quantum eigensolver (VQE). Employing this hybrid algorithm, in which the quantum computer complements the classical one, we implemented an end-to-end application-level toolchain that allows the user to specify a molecule of interest and compute the ground state energy using the VQE approach. We found significant limitations attributable to the classical portion of the hybrid system, including a greater than greater-than-quartic power scaling of the classical memory requirements with the system size. Current VQE approaches would require an exascale machine for solving any molecule with size greater than 150 nuclei. Our findings include several improvements that we implemented into the VQE toolchain, including a new classical optimizer that is decades old but hadn't been considered before in the VQE ecosystem. Our findings suggest limitations to variational hybrid approaches to simulation that further motivate the need for a gate-based fault-tolerant quantum processor that can implement larger problems using the fully digital quantum phase estimation algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Advanced data management system architectures testbed

The objective of the Architecture and Tools Testbed is to provide a working, experimental focus to the evolving automation applications for the Space Station Freedom data management system. Emphasis is on defining and refining real-world applications including the following: the validation of user needs; understanding system requirements and capabilities; and extending capabilities. The approach is to provide an open, distributed system of high performance workstations representing both the standard data processors and networks and advanced RISC-based processors and multiprocessor systems. The system provides a base from which to develop and evaluate new performance and risk management concepts and for sharing the results. Participants are given a common view of requirements and capability via: remote login to the testbed; standard, natural user interfaces to simulations and emulations; special attention to user manuals for all software tools; and E-mail communication. The testbed elements which instantiate the approach are briefly described including the workstations, the software simulation and monitoring tools, and performance and fault tolerance experiments.

Grant, Terry↗

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)↗

NASA NTRS1990

Three real-time architectures - A study using reward models

Numerous applications in the area of computer system analysis can be effectively studied with Markov reward models. These models describe the evolutionary behavior of the computer system by a continuous-time Markov chain, and a reward rate is associated with each state. In reliability/availability models, upstates have reward rate 1, and down states have reward rate zero associated with them. In a combined model of performance and reliability, the reward rate of a state may be the computational capacity, or a related performance measure. Steady-state expected reward rate and expected instantaneous reward rate are clearly useful measures which can be extracted from the Markov reward model. The diversity of areas where Markov reward models may be used is illustrated with a comparative study of three examples of interest to the fault tolerant computing community.

Sjogren, J. A.↗

DOE OSTI2024

Single-ancilla ground state preparation via Lindbladians

We design a quantum algorithm for ground state preparation in the early fault tolerant regime. As a Monte Carlo style quantum algorithm, our method features a Lindbladian where the target state is stationary. The construction of this Lindbladian is algorithmic and should not be seen as a specific approximation to some weakly coupled system-bath dynamics in nature. Our algorithm can be implemented using just one ancilla qubit and efficiently simulated on a quantum computer. It can prepare the ground state even when the initial state has zero overlap with the ground state, bypassing the most significant limitation of methods like quantum phase estimation. As a variant, we also propose a discrete-time algorithm, demonstrating even better efficiency and providing a near-optimal simulation cost depending on the desired evolution time and precision. Numerical simulations using Ising and Hubbard models demonstrate the efficacy and applicability of our method. Published by the American Physical Society 2024

Ding, Zhiyan (ORCID:000000018863403X)↗

DOE OSTI2023

HetArch: Heterogeneous Microarchitectures for Superconducting Quantum Systems

Noisy Intermediate-Scale Quantum Computing (NISQ) has dominated headlines in recent years, with the longer-term vision of Fault-Tolerant Quantum Computation (FTQC) offering significant potential but at currently intractable resource costs and quantum error correction (QEC) overheads. For problems of interest, FTQC will require millions of physical qubits with long coherence times, high-fidelity gates, and compact sizes to surpass classical systems. Just as heterogeneous specialization has offered scaling benefits in classical computing, it is likewise gaining interest in FTQC. However, systematic use of heterogeneity in either hardware or software elements of FTQC systems remains a serious challenge due to the vast design space and the variable physical constraints. This paper meets the challenge of making heterogeneous FTQC design practical by introducing HetArch, a toolbox for designing heterogeneous quantum systems, and using it to explore heterogeneous design scenarios. Using a hierarchical approach, we successively break quantum algorithms into smaller operations (akin to classical application kernels), thus greatly simplifying the design space and resulting tradeoffs. Specializing to superconducting systems, we then design optimized heterogeneous hardware composed of varied superconducting devices, abstracting physical constraints into design rules that enable devices to be assembled into standard cells optimized for specific operations, which, in turn, form heterogeneous modules optimized for quantum subroutines. Finally, we provide a heterogeneous design space exploration framework which reduces the simulation burden by a factor of 10^4 or more and allows us to characterize optimal design points. We use these techniques to design superconducting quantum modules for entanglement distillation, error correction, and code teleportation, reducing error rates by 2.6×, 10.7×, and 3.4× compared to homogeneous systems.

Quantum Computing, Quantum Physics, Computer Archi↗

NASA NTRS1989

Electrical performance characteristics of high power converters for space power applications

The first goal of this project was to investigate various converters that would be suitable for processing electric power derived from a nuclear reactor. The implementation is indicated of a 20 kHz system that includes a source converter, a ballast converter, and a fixed frequency converter for generating the 20 kHz output. This system can be converted to dc simply by removing the fixed frequency converter. This present study emphasized the design and testing of the source and ballast converters. A push-pull current-fed (PPCF) design was selected for the source converter, and a 2.7 kW version of this was implemented using three 900 watt modules in parallel. The characteristic equation for two converters in parallel was derived, but this analysis did not yield any experimental methods for measuring relative stability. The three source modules were first tested individually and then in parallel as a 2.7 kW system. All tests proved to be satisfactory; the system was stable; efficiency and regulation were acceptable; and the system was fault tolerant. The design of a ballast-load converter, which was operated as a shunt regulator, was investigated. The proposed power circuit is suitable for use with BJTs because proportional base drive is easily implemented. A control circuit which minimizes switching frequency ripple and automatically bypasses a faulty shunt section was developed. A nonlinear state-space-averaged model of the shunt regulator was developed and shown to produce an accurate incremental (small-signal) dynamic model, even though the usual state-space-averaging assumptions were not met. The nonlinear model was also shown to be useful for large-signal dynamic simulation using PSpice.

Stuart, Thomas A.↗

NASA NTRS1989

The structure of the clouds distributed operating system

A novel system architecture, based on the object model, is the central structuring concept used in the Clouds distributed operating system. This architecture makes Clouds attractive over a wide class of machines and environments. Clouds is a native operating system, designed and implemented at Georgia Tech. and runs on a set of generated purpose computers connected via a local area network. The system architecture of Clouds is composed of a system-wide global set of persistent (long-lived) virtual address spaces, called objects that contain persistent data and code. The object concept is implemented at the operating system level, thus presenting a single level storage view to the user. Lightweight treads carry computational activity through the code stored in the objects. The persistent objects and threads gives rise to a programming environment composed of shared permanent memory, dispensing with the need for hardware-derived concepts such as the file systems and message systems. Though the hardware may be distributed and may have disks and networks, the Clouds provides the applications with a logically centralized system, based on a shared, structured, single level store. The current design of Clouds uses a minimalist philosophy with respect to both the kernel and the operating system. That is, the kernel and the operating system support a bare minimum of functionality. Clouds also adheres to the concept of separation of policy and mechanism. Most low-level operating system services are implemented above the kernel and most high level services are implemented at the user level. From the measured performance of using the kernel mechanisms, we are able to demonstrate that efficient implementations are feasible for the object model on commercially available hardware. Clouds provides a rich environment for conducting research in distributed systems. Some of the topics addressed in this paper include distributed programming environments, consistency of persistent data and fault-tolerance.

Dasgupta, Partha↗

DOE OSTI2025

Randomized Adiabatic Quantum Linear Solver Algorithm with Optimal Complexity Scaling and Detailed Running Costs

Solving linear systems of equations is a fundamental problem with a wide variety of applications across many fields of science, and there is increasing effort to develop quantum linear solver algorithms. Subaşı et al. [Phys. Rev. Lett. 122, 060504 (2019)] proposed a randomized algorithm inspired by adiabatic quantum computing, based on a sequence of random Hamiltonian simulation steps, with suboptimal scaling in the condition number 𝜅 of the linear system and the target error 𝜖. Here we go beyond these results in several ways. Firstly, using filtering [Lin and Tong, Quantum 4, 361 (2020)] and Poissonization techniques [Cunningham and Roland, ArXiv:2406.03972 (2024)], the algorithm complexity is improved to the optimal scaling 𝑂⁡(𝜅⁢log (1/𝜖))—an exponential improvement in 𝜖, and a shaving of a log 𝜅 scaling factor in 𝜅. Secondly, the algorithm is further modified to achieve constant factor improvements, which are vital as we progress towards hardware implementations on fault-tolerant devices. We introduce a cheaper randomized walk operator method replacing Hamiltonian simulation—which also removes the need for potentially challenging classical precomputations; randomized routines are sampled over optimized random variables; circuit constructions are improved. We obtain a closed formula rigorously upper bounding the expected number of times one needs to apply a block-encoding of the linear system matrix to output a quantum state encoding the solution to the linear system. The upper bound is 837⁢𝜅 at 𝜖 = 10 −10 for Hermitian matrices.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

Neural Networks for Flight Control

Neural networks are being developed at NASA Ames Research Center to permit real-time adaptive control of time varying nonlinear systems, enhance the fault-tolerance of mission hardware, and permit online system reconfiguration. In general, the problem of controlling time varying nonlinear systems with unknown structures has not been solved. Adaptive neural control techniques show considerable promise and are being applied to technical challenges including automated docking of spacecraft, dynamic balancing of the space station centrifuge, online reconfiguration of damaged aircraft, and reducing cost of new air and spacecraft designs. Our experiences have shown that neural network algorithms solved certain problems that conventional control methods have been unable to effectively address. These include damage mitigation in nonlinear reconfiguration flight control, early performance estimation of new aircraft designs, compensation for damaged planetary mission hardware by using redundant manipulator capability, and space sensor platform stabilization. This presentation explored these developments in the context of neural network control theory. The discussion began with an overview of why neural control has proven attractive for NASA application domains. The more important issues in control system development were then discussed with references to significant technical advances in the literature. Examples of how these methods have been applied were given, followed by projections of emerging application needs and directions.

Jorgensen, Charles C.↗

DOE OSTI2020

FPDetect: Efficient Reasoning About Stencil Programs Using Selective Direct Evaluation

We present FPDetect, a low-overhead approach for detecting logical errors and soft errors affecting stencil computations without generating false positives. We develop an offline analysis that tightly estimates the number of floating-point bits preserved across stencil applications. This estimate rigorously bounds the values expected in the data space of the computation. Violations of this bound can be attributed with certainty to errors. FPDetect helps synthesize error detectors customized for user-specified levels of accuracy and coverage. FPDetect also enables overhead reduction techniques based on deploying these detectors coarsely in space and time. Experimental evaluations demonstrate the practicality of our approach.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

Information Technology and the Autonomous Control of a Mars In-Situ Propellant Production System

With the rapidly increasing performance of information technology, i.e., computer hardware and software systems, as well as networks and communication systems, a new capability is being developed that holds the clear promise of greatly increased exploration capability, along with dramatically reduced design, development, and operating costs. These new intelligent systems technologies, utilizing knowledge-based software and very high performance computer systems, will provide new design and development tools, scheduling mechanisms, and vehicle and system health monitoring capabilities. In addition, specific technologies such as neural nets will provide a degree of machine intelligence and associated autonomy which has previously been unavailable to the mission and spacecraft designer and to the system operator. One of the most promising applications of these new information technologies is to the area of in situ resource utilization. Useful resources such as oxygen, compressed carbon dioxide, water, methane, and buffer gases can be extracted and/or generated from planetary atmospheres, such as the Martian atmosphere. These products, when used for propulsion and life-support needs can provide significant savings in the launch mass and costs for both robotic and crewed missions. In the longer term the utilization of indigenous resources is an enabling technology that is vital to sustaining long duration human presence on Mars. This paper will present the concepts that are currently under investigation and development for mining the Martian atmosphere, such as temperature-swing adsorption, zirconia electrolysis etc., to create propellants and life-support materials. This description will be followed by an analysis of the information technology and control needs for the reliable and autonomous operation of such processing plants in a fault tolerant manner, as well as the approach being taken for the development of the controlling software. Finally, there will be a brief discussion of the verification and validation process so crucial to the implementation of mission-critical software.

Gross, Anthony R.↗

NASA NTRS2003

Command Interface ASIC - Analog Interface ASIC Chip Set

A command interface application-specific integrated circuit (ASIC) and an analog interface ASIC have been developed as a chip set for remote actuation and monitoring of a collection of switches, which can be used to control generic loads, pyrotechnic devices, and valves in a high-radiation environment. The command interface ASIC (CIA) can be used alone or in combination with the analog interface ASIC (AIA). Designed primarily for incorporation into spacecraft control systems, they are also suitable for use in high-radiation terrestrial environments (e.g., in nuclear power plants and facilities that process radioactive materials). The primary role of the CIA within a spacecraft or other power system is to provide a reconfigurable means of regulating the power bus, actuating all valves, firing all pyrotechnic devices, and controlling the switching of power to all switchable loads. The CIA is a mixed-signal (analog and digital) ASIC that includes an embedded microcontroller with supporting fault-tolerant switch control and monitoring circuitry that is capable of connecting to a redundant set of interintegrated circuit (I(sup 2)C) buses. Commands and telemetry requests are communicated to the CIA. Adherence to the I(sup 2)C bus standard helps to reduce development costs by facilitating the use of previously developed, commercially available components. The AIA is a mixed-signal ASIC that includes the analog circuitry needed to connect the CIA to a custom higher powered version of the I(sup 2)C bus. The higher-powered version is designed to enable operation with bus cables longer than those contemplated in the I(sup 2)C standard. If there are multiple higher-power I(sup 2)C-like buses, then there must an AIA between the CIA and each such bus. The AIA includes two identical interface blocks: one for the side-A I(sup 2)C clock and data buses and the other for the side B buses. All the AIAs on each side are powered from a common power converter module (PCM). Sides A and B of the I(sup 2)C buses are electrically isolated from each other (see figure). They are also isolated from the CIA by use of transformer coupling of signals between the AIA blocks and the CIA.

Ruiz, Baldes↗

NASA NTRS2011

Fault-Tolerant, Radiation-Hard DSP

Commercial digital signal processors (DSPs) for use in high-speed satellite computers are challenged by the damaging effects of space radiation, mainly single event upsets (SEUs) and single event functional interrupts (SEFIs). Innovations have been developed for mitigating the effects of SEUs and SEFIs, enabling the use of very-highspeed commercial DSPs with improved SEU tolerances. Time-triple modular redundancy (TTMR) is a method of applying traditional triple modular redundancy on a single processor, exploiting the VLIW (very long instruction word) class of parallel processors. TTMR improves SEU rates substantially. SEFIs are solved by a SEFI-hardened core circuit, external to the microprocessor. It monitors the health of the processor, and if a SEFI occurs, forces the processor to return to performance through a series of escalating events. TTMR and hardened-core solutions were developed for both DSPs and reconfigurable field-programmable gate arrays (FPGAs). This includes advancement of TTMR algorithms for DSPs and reconfigurable FPGAs, plus a rad-hard, hardened-core integrated circuit that services both the DSP and FPGA. Additionally, a combined DSP and FPGA board architecture was fully developed into a rad-hard engineering product. This technology enables use of commercial off-the-shelf (COTS) DSPs in computers for satellite and other space applications, allowing rapid deployment at a much lower cost. Traditional rad-hard space computers are very expensive and typically have long lead times. These computers are either based on traditional rad-hard processors, which have extremely low computational performance, or triple modular redundant (TMR) FPGA arrays, which suffer from power and complexity issues. Even more frustrating is that the TMR arrays of FPGAs require a fixed, external rad-hard voting element, thereby causing them to lose much of their reconfiguration capability and in some cases significant speed reduction. The benefits of COTS high-performance signal processing include significant increase in onboard science data processing, enabling orders of magnitude reduction in required communication bandwidth for science data return, orders of magnitude improvement in onboard mission planning and critical decision making, and the ability to rapidly respond to changing mission environments, thus enabling opportunistic science and orders of magnitude reduction in the cost of mission operations through reduction of required staff. Additional benefits of COTS-based, high-performance signal processing include the ability to leverage considerable commercial and academic investments in advanced computing tools, techniques, and infra structure, and the familiarity of the science and IT community with these computing environments.

Czajkowski, David↗

NASA NTRS2020

Hybrid Electric MC-12 Ground Testing Plan Chapter

In the commercial aviation world, hybrid/electric propulsion is a promising technology for fuel, emissions, and noise reduction in support of the challenging goals established by 2050 EU Flightpath/SRIA, NASA ARMD Strategic Implementation Plan, and the US Air Force ATTAM programs. Ongoing results indicate operational benefits are possible in those three technical areas. Considering military applications, hybrid/electric propulsion may yield further significant improvements by enabling new, unorthodox mission capabilities. Potential benefits are expected in the areas of vehicle signature reduction (lower noise, lower exhaust signature), usage in enhanced flight environments, minimized human-in-the-loop workload by offering a platform compatible with future goals of autonomous operations facilitation, maintenance cost reductions, and performance burst/dash energy. Additional synergies are likely when used in conjunction with energy weapons. Some potential areas of mutual interest could include, dusty operations capability, remote supply capability, extended surveillance, dispatch able power, fuel-flexible vehicles, and autonomous rescue equipment. Many of the key technologies that have been demonstrated in ground operation must now be qualified for altitude conditions. We expect to have many flight qualified powertrain systems over the next decade for military planners to choose from for new future battlefield capability. This requires new flight-weight and flight-efficient powertrain components, fault tolerant power management, and electromagnetic interference mitigation technologies. Moreover, initial studies indicate some combination of ambient and cryogenic thermal management and relatively high bus voltages when compared to state of practice will be required to achieve a net system benefit. Developing all these powertrain technologies within a realistic aircraft architectural geometry and under realistic operational conditions requires a unique electric aircraft test bed. The MC-12 surveillance aircraft is an ideal military aircraft for demonstrating some of the benefits of incorporating hybrid electric propulsion. This report details an approach for full-scale ground-based altitude testing the hybrid electric MC-12 powertrain through a full flight profile.

military electric aircraft propulsion↗

DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

DOE OSTI2020

Classical Optimizers for Noisy Intermediate-Scale Quantum Devices

We present a collection of optimizers tuned for usage on Noisy Inter-mediate-Scale Quantum (NISQ) devices. Optimizers have a range of applications in quantum computing, including the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization (QAOA) algorithms. They have further uses in calibration, hyperparameter tuning, machine learning, etc. We employ the VQE algorithm as a case study. VQE is a hybrid algorithm, with a classical minimizer step driving the next evaluation on the quantum processor. While most results to date concentrated on tuning the quantum VQE circuit, our study indicates that in the presence of quantum noise the classical minimizer step is a weak link and a careful choice combined with tuning is required for correct results. We explore state-of-the-art gradient-free optimizers capable of handling noisy, black-box, cost functions and stress-test them using a quantum circuit simulation environment with noise injection capabilities on individual gates. Our results indicate that specifically tuned optimizers are crucial to obtaining valid science results on NISQ hardware, as well as projecting forward on fault tolerant circuits.

Lavrijsen, Wim↗