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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2021

TQEA: Temporal Quantum Error Analysis

For the last few years quantum computers have captured researchers’ interest in solving complicated problems in finance, chemistry, machine learning, and many other NP problems. Quantum computing benefits from parallel computation, entanglement, and calculation speedup compared to classical computing. Even though the operations and number of qubits in quantum computers are limited, previous research showed that using quantum computers can be beneficial. These benefits gained researchers’ interest to work on the improvement of quantum computers and overcome the limitations by building more advanced quantum computers with fault tolerance capability, more physical qubits, and better operational gates. In practice, Quantum applications would be translated into Quantum Circuits and each circuit can contain one or many entanglements (s), single qubits operations, and readouts. The importance of running Quantum applications with controlled errors or without errors is critical to the desired result from Quantum readout. In this paper, we study the characteristics of superconducting quantum machines along with the previously proposed methods of Quantum error detection/correction and in order to build a better error model we propose a temporal method for analyzing the the behavior of qubits errors (T1 and T2), frequency of operation, entanglement errors, and readout errors. In order to detect and predict the behavior of each machine, we use simple exponential smoothing analysis on heuristic calibration data. Finally, based on observation, we show that based on frequency, qubits, readout and single operation errors we can build a temporal based model to study and predict the outcome of runs on each Quantum machine.

Baheri, Betis↗
DOE OSTI2023

Counting abelian squares efficiently for a problem in quantum computing

Here, I describe how the number of abelian squares of given length relates to a certain problem in theoretical quantum computing, and I present a recursive formula for calculating the number of abelian squares of length t+t over an alphabet of size d. The presented formula is similar to previously known formula but has substantially lower complexity for large d, a key improvement resulting in a practical solution to the original application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Effect of localization on photoluminescence and zero-field splitting of silicon color centers

The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication O-band, making them promising building blocks for quantum networks between computing nodes. The two-carbon G-center, self-interstitial W-center, and spin-1/2 T-center are the most intensively studied silicon defect centers, yet despite this, there is no consensus on the precise configurations of defect atoms in these centers, and their electronic structures remain ambiguous. Here, in this work, we employ ab initio density functional theory to characterize these defect centers, providing insight into the relaxed structures, band structures, and photoluminescence spectra, which are compared to experimental results. Motivation is provided for how these properties are intimately related to the localization of electronic states in the defect centers. In particular, we present the calculation of the zero-field splitting for the excited triplet state of the G-center defect as the structure is linearly interpolated from the A-configuration to the B-configuration, showing a sudden increase in the magnitude of the D zz component of the zero-field-splitting tensor. By performing projections onto the local orbital states of the defect, we analyze this transition in terms of the symmetry and bonding character of the G-center defect, which sheds light on its potential application as a spin-photon interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Qubit Assignment Using Time Reversal

As quantum computers with large numbers of qubits become increasingly available, experiments executed on a given device may not utilize all available qubits. In this case, the outcome of executing a quantum program will depend on the ability to efficiently select a subset of high-performing physical qubits. For any given quantum program and device there are many ways to assign physical qubits for execution of the program, and assignments will differ in performance due to the variability in quality across qubits and entangling operations on a single device. Evaluating the performance of each assignment using fidelity estimation introduces significant experimental overhead and will be infeasible for many applications, while relying on standard device benchmarks provides incomplete information about the performance of any specific program. Furthermore, the number of possible assignments grows combinatorially in the number of qubits on the device and in the program, motivating the use of heuristic optimization techniques. We demonstrate a practical solution to the problem of qubit assignment by using simulated annealing with a cost function based on the Loschmidt echo, a diagnostic that measures the reversibility of a quantum process. We provide theoretical justification for this choice of cost function by demonstrating that the optimal qubit assignment coincides with the optimal qubit assignment based on state fidelity in the weak error limit, and we provide experimental justification using diagnostics performed on Google’s superconducting qubit devices. We then establish the performance of simulated annealing for qubit assignment using classical simulations of noisy devices as well as optimization experiments performed on a quantum processor. Our results demonstrate that the use of Loschmidt echoes and simulated annealing provides a scalable and flexible approach to optimizing qubit assignment on near-term hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Can you sign a quantum state?

Cryptography with quantum states exhibits a number of surprising and counterintuitive features. In a 2002 work, Barnum et al. argue that these features imply that digital signatures for quantum states are impossible (Barnum et al., FOCS 2002). In this work, we ask: can all forms of signing quantum data, even in a possibly weak sense, be completely ruled out? We give two results which shed significant light on this basic question. First, we prove an impossibility result for digital signatures for quantum data, which extends the result of Barnum et al. Specifically, we show that no nontrivial combination of correctness and security requirements can be fulfilled, beyond what is achievable simply by measuring the quantum message and then signing the outcome. In other words, only classical signature schemes exist. We then show a positive result: a quantum state can be signed with the same security guarantees as classically, provided that it is also encrypted with the public key of the intended recipient. Following classical nomenclature, we call this notion quantum signcryption. Classically, signcryption is only interesting if it provides superior performance to encrypt-then-sign. Quantumly, it is far more interesting: it is the only signing method available. We develop "as-strong-as-classical" security definitions for quantum signcryption and give secure constructions based on post-quantum public-key primitives. Along the way, we show that a natural hybrid method of combining classical and quantum schemes can be used to "upgrade" a secure classical scheme to the fully-quantum setting, in a wide range of cryptographic settings including signcryption, authenticated encryption, and CCA security.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Enabling Scalable VQE Simulation on Leading HPC Systems

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

Wang, Meng↗
DOE OSTI2021

Field moment expansion method for interacting bosonic systems

In this work, we introduce a numerical method and python package, https://github.com/andillio/CHiMES, that simulates quantum systems initially well approximated by mean field theory using a second order extension of the classical field approach. We call this the field moment expansion method. In this way, we can accurately approximate the evolution of first and second field moments beyond where the mean field theory breaks down. This allows us to estimate the quantum breaktime of a classical approximation without any calculations external to the theory. We investigate the accuracy of the field moment expansion using a number of well studied quantum test problems. Interacting Bosonic systems similar to scalar field dark matter are chosen as test problems. We find that successful application of this method depends on two conditions: the quantum system must initially be well described by the classical theory, and that the growth of the higher order moments be hierarchical.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Extending C++ for Heterogeneous Quantum-Classical Computing

In this report we present qcor - a language extension to C++ and compiler implementation that enables heterogeneous quantum-classical programming, compilation, and execution in a single-source context. Our work provides a first-of-its-kind C++ compiler enabling high-level quantum kernel (function) expression in a quantum-language agnostic manner, as well as a hardware-agnostic, retargetable compiler workflow targeting a number of physical and virtual quantum computing backends. qcor leverages novel Clang plugin interfaces and builds upon the XACC system-level quantum programming framework to provide a state-of-the-art integration mechanism for quantum-classical compilation that leverages the best from the community at-large. qcor translates quantum kernels ultimately to the XACC intermediate representation, and provides user-extensible hooks for quantum compilation routines like circuit optimization, analysis, and placement. This work details the overall architecture and compiler workflow for qcor, and provides a number of illuminating programming examples demonstrating its utility for near-term variational tasks, quantum algorithm expression, and feed-forward error correction schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Classical and quantum evolution in a simple coherent neutrino problem

The extraordinary neutrino flux produced in extreme astrophysical environments like the early Universe, core-collapse supernovae and neutron star mergers may produce coherent quantum neutrino oscillations on macroscopic length scales. The Hamiltonian describing this evolution can be mapped into quantum spin models with all-to-all couplings arising from neutrino-neutrino forward scattering. To date many studies of these oscillations have been performed in a mean-field limit where the neutrinos time evolve in a product state. In this paper we examine a simple two-beam model evolving from an initial product state and compare the mean-field and many-body evolution. The symmetries in this model allow us to solve the real-time evolution for the quantum many-body system for hundreds or thousands of spins, far beyond what would be possible in a more general case with an exponential number (2 N ) of quantum states. We compare mean-field and many-body solutions for different initial product states and ratios of one- and two-body couplings, and find that in all cases in the limit of infinite spins the mean-field (product state) and many-body solutions coincide for simple observables. This agreement can be understood as a consequence of the fact that the typical initial condition represents a very local but dense distribution about a mean energy in the spectrum of the Hamiltonian. We explore quantum information measures like entanglement entropy and purity of the many-body solutions, finding intriguing relationships between the quantum information measures and the dynamical behavior of simple physical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Tunable coherent mixed-dimensional perovskite heterojunctions and quantum wells grown from solution

Coherent heterojunctions, quantum wells and multiple quantum wells are needed for high-performance devices; these are generally grown via a dedicated vapour phase epitaxy process. Here we demonstrate the growth of coherent perovskite heterojunctions and quantum wells made of mixed-dimensional perovskites using a solution process. By exploiting the solubility difference of methylammonium (MA + ) and 4-(aminomethyl)piperidinium (4AMP 2+ ), we assemble layered perovskites with different layer numbers. The resulting 4AMP-MA n–1 Pb n I 3n+1 materials each with different layer numbers or bandgaps form quantum wells. Heterojunctions and quantum wells made of 4AMP-MA 2 Pb 3 I 10 (n = 3) and 4AMP-MAPb 2 I 7 (n = 2) with various barrier thickness are tailored by the solution temperature profile during crystal growth. Multiple quantum wells have been formed by cycling temperature profiles. The planar heterojunction and quantum wells have lattice matching without interfacial defects, and exhibit strong thermal stability. Type I band alignment at the n = 2/n = 3 heterojunction is confirmed by both computation and optical studies. In conclusion, this study opens a new direction for the development of sophisticated perovskite heterojunction and quantum well devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Quantum reservoir computing implementation on coherently coupled quantum oscillators

Quantum reservoir computing is a promising approach for quantum neural networks, capable of solving hard learning tasks on both classical and quantum input data. However, current approaches with qubits suffer from limited connectivity. We propose an implementation for quantum reservoir that obtains a large number of densely connected neurons by using parametrically coupled quantum oscillators instead of physically coupled qubits. We analyze a specific hardware implementation based on superconducting circuits: with just two coupled quantum oscillators, we create a quantum reservoir comprising up to 81 neurons. We obtain state-of-the-art accuracy of 99% on benchmark tasks that otherwise require at least 24 classical oscillators to be solved. Our results give the coupling and dissipation requirements in the system and show how they affect the performance of the quantum reservoir. Beyond quantum reservoir computing, the use of parametrically coupled bosonic modes holds promise for realizing large quantum neural network architectures, with billions of neurons implemented with only 10 coupled quantum oscillators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Background: Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei are one such case with high demand for resources, as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. Purpose: To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. Here, we aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. Methods: We achieve noise resilience by designing an optimized Ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states, incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray-code encoding and generalizing transformations of fermionic operators to efficiently represent many-body states. Results: By employing the resource-efficient protocols, we achieve the ground and excited state energy levels of 38 Ar and 6 Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan-Wigner and Gray-code encoding using VQE, qubit-ADAPT-VQE, and VQD. Conclusions: Our work highlights the potential of resource-efficient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations, offering a pathway toward more complex quantum simulations in nuclear physics. This approach establishes a framework for studying other nuclear systems with improved quantum resource efficiency, marking a significant advancement in applying quantum computing to realistic nuclear physics applications.

Physics - Nuclear physics and radiation physics↗
DOE OSTI2024

Parallel quantum computing simulations via quantum accelerator platform virtualization

Quantum circuit execution is a central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly different quantum circuits. Here we discuss a simple model for parallelizing such quantum circuit executions that is based on introducing a large array of virtual quantum processing units (mapped to HPC nodes in our case) as a parallel quantum computing platform. Implemented within the XACC framework, the model can readily take advantage of its backend-agnostic features, enabling parallel quantum computing/simulation over any target backend supported by XACC. We illustrate the performance of this approach by demonstrating strong scaling in two pertinent domain science problems, namely in computing the gradients for the multi-contracted variational quantum eigensolver and in data-driven quantum circuit learning, where we vary the number of qubits and the number of circuit layers. Here, the latter simulation leverages the cuQuantum library to run efficiently on GPU-accelerated HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A large millikelvin platform at Fermilab for quantum computing applications

The need for larger mK cooling platforms is being driven by the desire to host ever growing numbers of cryogenic qubits in quantum computing platforms. As part of the Superconducting Quantum Materials and Systems Center at Fermilab funded through the Department of Energy under the National Quantum Initiative, we are developing a cryogenic platform capable of reaching millikelvin temperatures in an experimental volume of 2 meters diameter by approximately 1.5 meters in height. The platform is intended to host a three-dimensional qubit architecture based on superconducting radiofrequency accelerator cavity technologies. This paper describes the baseline design of the platform, along with the expected key performance parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Quantum three-wave instability

For the three-wave interaction, the lowest-order nonlinear interaction in plasma dynamics, we describe how the quantum system, which is time-independent, nonchaotic, finite-dimensional, and Hermitian, can give rise to a linear instability corresponding to that in the classical system. Furthermore, we show that the instability is realized in the quantum regime as a cascade of the wave function in the space of occupation number states, and the unstable quantum system has a richer spectrum and a much longer recurrence time than the stable quantum system. The conditions for instability of the quantum three-wave interaction are described.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗