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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Equivalence between Fermion-to-Qubit Mappings in two Spatial Dimensions

We argue that all locality-preserving mappings between fermionic observables and Pauli matrices on a two-dimensional lattice can be generated from the exact bosonization in Chen et al., whose gauge constraints project onto the subspace of the toric code with emergent fermions. Starting from the exact bosonization and applying Clifford finite-depth generalized local unitary transformation, we can achieve all possible fermion-to-qubit mappings (up to the re-pairing of Majorana fermions). In particular, we discover a new supercompact encoding using 1.25 qubits per fermion on the square lattice. We prove the existence of finite-depth quantum circuits to obtain fermion-to-qubit mappings with qubit-fermion ratios r = 1 + 1/2k for positive integers k, utilizing the trivialness of quantum cellular automata in two spatial dimensions. Also, we provide direct constructions of fermion-to-qubit mappings with ratios arbitrarily close to 1. When the ratio reaches 1, the fermion-to-qubit mapping reduces to the one-dimensional Jordan-Wigner transformation along a certain path in the two-dimensional lattice. Finally, we explicitly demonstrate that the Bravyi-Kitaev superfast simulation, the Verstraete-Cirac auxiliary method, Kitaev’s exactly solved model, the Majorana loop stabilizer codes, and the compact fermion-to-qubit mapping can all be obtained from the exact bosonization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models

Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 2 14 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10 -3 , which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.

42 ENGINEERING↗
DOE OSTI2023

Improving the Accuracy of Variational Quantum Eigensolvers with Fewer Qubits Using Orbital Optimization

Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To date, experimental demonstrations of algorithms such as the Variational Quantum Eigensolver (VQE) have been limited to small molecules using minimal basis sets for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parametrized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. Finally, we find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimising HEP Simulations on 3D Architecture: Primitive Gates for BT

In this report, the first attempt for an alternative approach for the simulation of the non-abelian group BT has been done. First, we analysed why SNAP and Displacement decomposition is not feasible for this problem with the current technology, and then we explored a new approach for the optimisation of the pulses. In particular, we studied how the expansion of the pulses in Chebyshev Polynomials could affect the optimisation process. Even if the study is not conclusive, we believe that it might be worth continuing to study this approach in the future, in order to be able to efficiently implement quantum circuits on computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

High frequency impedance characteristics of a tunable microplasma device

Computational studies on high frequency impedance characteristics of a microplasma device are reported. While microplasma is ignited using a primary excitation signal, frequency response of plasma impedance is determined by a secondary high frequency probe signal with significantly lower voltage amplitude such that it does not influence the plasma parameters. Here, the computational model utilizing the drift–diffusion approximation is first validated by comparing with experimental data for microplasmas ignited at pressures ranging from 1 to 5 Torr. In spite of quantitative discrepancies, good overall agreement is obtained between the measured frequency response of impedance of the discharge. Comparisons are also presented for various plasma parameters including mean electron number density, sheath thickness, mean electron temperature, and collision frequency that were inferred from the impedance measurements. The computational model is then used to perform simulations of near-atmospheric pressure microplasmas with the probe signal frequency ranging from 3 to 20 GHz. The simulations demonstrate the presence of a resonance frequency at which the impedance vanishes. More importantly, it is shown that this resonant frequency can be tuned effectively by suitably modifying the operating parameters (gap size, pressure, and excitation voltage). The simulated impedance characteristics are used to determine the effective plasma inductance and capacitance using a non-linear fitting approach, thereby showing the dependence of these electrical parameters on the plasma operating conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Binary classification with noisy quantum circuits and noisy quantum data

We study the effects of single-qubit noises in the quantum circuit and the corruption in the quantum training data to the performance of binary classification problem. We find that under the presence of errors, the measurement at a qubit is affected only by the noise in the corresponding qubit, and that the errors on other qubits do not affect this outcome. Furthermore, for the task where we fit a binary classifier using a quantum training data, we show that the noise in the data can work as a regularizer, implying that we can benefit from the noise in certain cases. We support our findings with simulations.

Lee, Yonghoon↗
DOE OSTI2023

Flux-based three-dimensional electrodynamic modeling approach to superconducting circuits and materials

Modeling the behavior of superconducting electronic circuits containing Josephson junctions is crucial for the design of superconducting information processors and devices. In this paper, we introduce DEC-QED, a computational approach for modeling the electrodynamics of superconducting electronic circuits containing Josephson junctions in arbitrary three-dimensional electromagnetic environments. DEC-QED captures the nonlinear response and induced currents in BCS superconductors and accurately captures phenomena such as the Meissner effect, flux quantization, and Josephson effects. Using a spatial coarse-graining formulation based on discrete exterior calculus (DEC), DEC-QED can accurately simulate transient and long-time dynamics in superconductors. Finally, the expression of the entire electrodynamic problem in terms of the gauge-invariant flux field and charges makes the resulting classical field theory suitable for second quantization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tunneling spectroscopy in superconducting circuit lattices

We demonstrate tunneling spectroscopy of synthetic quantum matter in superconducting circuit lattices. We measure site-resolved excitation spectra by coupling the lattice to engineered driven-dissipative particle baths that serve as local tunneling probes. Using incoherent particle source and drain, we independently extract quasiparticle and quasihole spectra and reconstruct the spatial structure of collective excitations. We perform spectroscopy of a strongly interacting Bose-Hubbard lattice to measure changes in energy spectra for superfluid and Mott-insulator states at different densities and observe the effects of three-body interactions. Our results provide a toolset for characterizing many-body states in analog quantum simulators. Published by the American Physical Society 2025

Du, Botao (ORCID:0009000363386414)↗
DOE OSTI2026

Direct estimation of the density of states for fermionic systems

Simulating time evolution is one of the most natural applications of quantum computers and is thus one of the most promising prospects for achieving practical quantum advantage. Here, we develop quantum algorithms to extract thermodynamic properties by estimating the density of states (DOS), which is a central object in quantum statistical mechanics. We introduce several key innovations that significantly improve the practicality and extend the generality of previous techniques. First, our approach allows one to estimate the DOS only for a specific subspace of the full Hilbert space. This is crucial for fermionic systems, since both canonical and grand canonical ensemble thermal equilibrium properties depend on subspaces of fixed number. Second, in our approach, by time evolving very simple, random initial states, such as randomly chosen computational basis states, we can exactly recover the DOS on average. Third, due to circuit-depth limitations, we only reconstruct the DOS up to a convolution with a Gaussian window—thus all imperfections that shift the energy levels by less than the width of the convolution window will not significantly affect the estimated DOS. For these reasons, we find the approach is a promising candidate for early quantum advantage as even short-time, noisy dynamics can yield a semiquantitative reconstruction of the DOS (convolution with a broad Gaussian window), while early fault-tolerant devices will likely enable higher-resolution DOS reconstruction through longer time evolutions. We demonstrate the practicality of our approach in representative Fermi-Hubbard and spin models and indeed find that our approach is highly robust against algorithmic errors in the time evolution and against gate noise. We further demonstrate that our approach is compatible with noisy intermediate-scale quantum (NISQ) computing NISQ-friendly variational techniques, introducing and leveraging a technique for variational time evolution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Error-mitigated nonorthogonal quantum eigensolver via shadow tomography

We present a shadow-tomography-enhanced nonorthogonal quantum eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By integrating shadow tomography into the NOQE, the measurement cost scales linearly rather than quadratically with the number of reference states, while also reducing the required qubits and circuit depth by half. This approach enables extraction of all matrix elements via randomized measurements and classical postprocessing. We analyze its sample complexity and show that, for small systems, it remains constant in the high-precision regime, while for larger systems, it scales linearly with the system size. We further apply shadow-based error mitigation to suppress noise-induced bias without increasing quantum resources. Demonstrations on the hydrogen molecule in the strongly correlated regime achieve chemical accuracy under realistic noise, showing that our method is both resource-efficient and noise-resilient for practical quantum chemistry simulations in the near term.

quantum algorithms & computation↗
DOE OSTI2023

Exploring finite temperature properties of materials with quantum computers

Abstract Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects arise at the nano-scale, these systems are difficult to simulate on classical computers. Quantum computers can efficiently simulate quantum many-body systems, yet current quantum algorithms for calculating thermal properties of these systems incur significant computational costs in that they either prepare the full thermal state on the quantum computer, or they must sample a number of pure states from a distribution that grows with system size. Canonical thermal pure quantum (TPQ) states provide a promising path to estimating thermal properties of quantum materials as they neither require preparation of the full thermal state nor require a growing number of samples with system size. Here, we present an algorithm for preparing canonical TPQ states on quantum computers. We compare three different circuit implementations for the algorithm and demonstrate their capabilities in estimating thermal properties of quantum materials. Due to its increasing accuracy with system size and flexibility in implementation, we anticipate that this method will enable finite temperature explorations of relevant quantum materials on near-term quantum computers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Infrared Imaging Using Thermally Stable HgTe/CdS Nanocrystals

Transferring nanocrystals (NCs) from the laboratory environment toward practical applications has raised new challenges. HgTe appears as the most spectrally tunable infrared colloidal platform. Its low-temperature synthesis reduces the growth energy cost yet also favors sintering. Once coupled to a read-out circuit, the Joule effect aggregates the particles, leading to a poorly defined optical edge and large dark current. Here, in this study, we demonstrate that CdS shells bring the expected thermal stability (no redshift upon annealing, reduced tendency to form amalgams, and preservation of photoconduction after an atomic layer deposition process). The electronic structure of these confined particles is unveiled using k.p self-consistent simulations showing a significant exciton binding energy of ~ 200 meV. After shelling, the material displays a p-type behavior that favors the generation of photoconductive gain. The latter is then used to increase the external quantum efficiency of an infrared imager, which now reaches 40% while presenting long-term stability.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Analytic Theory for the Dynamics of Wide Quantum Neural Networks

Here, parametrized quantum circuits can be used as quantum neural networks and have the potential to outperform their classical counterparts when trained for addressing learning problems. To date, much of the results on their performance on practical problems are heuristic in nature. In particular, the convergence rate for the training of quantum neural networks is not fully understood. Here, we analyze the dynamics of gradient descent for the training error of a class of variational quantum machine learning models. We define wide quantum neural networks as parametrized quantum circuits in the limit of a large number of qubits and variational parameters. Then, we find a simple analytic formula that captures the average behavior of their loss function and discuss the consequences of our findings. For example, for random quantum circuits, we predict and characterize an exponential decay of the residual training error as a function of the parameters of the system. Finally, we validate our analytic results with numerical experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Probing the edge states of Chern insulators using microwave impedance microscopy

Microwave impedance microscopy (MIM) has been utilized to directly visualize topological edge states in many quantum materials. While the microwave response for conventional metals and insulators can be accurately quantified using simple lumped-element circuits, whose applicability to more exotic quantum systems remain limited. In this work, we present a general theoretical framework of the MIM response of arbitrary quantum materials. Applying it to topological edge states in a Chern insulator predicts an enhanced MIM response at the crystal boundaries due to collective edge magnetoplasmon (EMP) excitations. The unique resonance frequency of these plasmonic modes allows one to disentangle the signatures of topological versus trivial edge states. To benchmark our analytical predictions, we experimentally probe the MIM response of quantum anomalous Hall edge states in a Cr-doped (Bi,Sb) 2 Te 3 topological insulator and perform numerical simulations using a classical formulation of the EMP modes based on this realistic tip-sample geometry, both of which yield results consistent with our theoretical picture. Here we also show how the technique of MIM can be used to quantitatively extract the topological invariant of a Chern insulator and shed light on the microscopic nature of dissipation along the crystal boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles

We present a polynomial-scaling algorithm for the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. In this approach, cluster excitations are selected based on a threshold ϵ determined by the absolute gradients of the LAS-UCCSD energy with respect to cluster amplitudes. Using the generalized Wick’s theorem for multireference wave functions, we derive the gradient expression as a polynomial function of one-, two-, and three-body reduced density matrices and 1- and 2-electron integrals, valid for any multireference wave function. The resulting gradient implementation exhibits a memory scaling of 𝒪(N 6 ), with N spin orbitals in the combined active space of all fragments. The variational quantum eigensolver is used to optimize the selected cluster excitations on a quantum simulator. Furthermore, by plotting the energy error, defined as the difference between the LAS-USCCSD and corresponding CASCI energies, against the inverse cluster amplitude selection threshold (ϵ –1 ) for polyene chains containing 2 to 5 π-bond units, we establish a relationship between the energy error and the threshold. To further validate the accuracy of LAS-USCCSD, we computed the cis–trans isomerization energy of stilbene (a 20-qubit system) and the magnetic coupling constant of the tris-hydroxo-bridged chromium dimer [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ (evaluated as both 12- and 20-qubit systems) using the Qiskit-Qulacs simulator. Assessing such examples is important to determine the practical feasibility of quantum simulations for chemically realistic systems. Toward this goal, with the LAS-USCCSD algorithm we estimated the quantum resources required for simulating an active space of (30e,22o) in [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ , a size that remains beyond the reach of current quantum simulators for accurate treatment.

Algorithms↗
DOE OSTI2021

Variational preparation of the thermofield double state of the Sachdev-Ye-Kitaev model

Here, we provide an algorithm for preparing the thermofield double (TFD) state of the Sachdev-Ye-Kitaev (SYK) model without the need for an auxiliary bath. Following previous work, the TFD can be cast as the approximate ground state of a Hamiltonian, H TFD . Using variational quantum circuits, we propose and implement a gradient-based algorithm for learning parameters that find this ground state, an application of the variational quantum eigensolver. Concretely, we find shallow quantum circuits that prepare the ground state of H TFD for the q = 4 SYK model for N = 8 Majoranas per side. For N = 12, we achieve a variational energy within 1% of the true ground-state energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhanced quantum state transfer by circumventing quantum chaotic behavior

The ability to realize high-fidelity quantum communication is one of the many facets required to build generic quantum computing devices. In addition to quantum processing, sensing, and storage, transferring the resulting quantum states demands a careful design that finds no parallel in classical communication. Existing experimental demonstrations of quantum information transfer in solid-state quantum systems are largely confined to small chains with few qubits, often relying upon non-generic schemes. Here, by using a superconducting quantum circuit featuring thirty-six tunable qubits, accompanied by general optimization procedures deeply rooted in overcoming quantum chaotic behavior, we demonstrate a scalable protocol for transferring few-particle quantum states in a two-dimensional quantum network. These include single-qubit excitation, two-qubit entangled states, and two excitations for which many-body effects are present. Our approach, combined with the quantum circuit’s versatility, paves the way to short-distance quantum communication for connecting distributed quantum processors or registers, even if hampered by inherent imperfections in actual quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Classically verifiable quantum advantage from a computational Bell test

Existing experimental demonstrations of quantum computational advantage have had the limitation that verifying the correctness of the quantum device requires exponentially costly classical computations. Here we propose and analyse an interactive protocol for demonstrating quantum computational advantage, which is efficiently classically verifiable. Our protocol relies on a class of cryptographic tools called trapdoor claw-free functions. Although this type of function has been applied to quantum advantage protocols before, our protocol employs a surprising connection to Bell’s inequality to avoid the need for a demanding cryptographic property called the adaptive hardcore bit, while maintaining essentially no increase in the quantum circuit complexity and no extra assumptions. Leveraging the relaxed cryptographic requirements of the protocol, we present two trapdoor claw-free function constructions, based on Rabin’s function and the Diffie–Hellman problem, which have not been used in this context before. We also present two independent innovations that improve the efficiency of our implementation and can be applied to other quantum cryptographic protocols. First, we give a scheme to discard so-called garbage bits, removing the need for reversibility in the quantum circuits. Second, we show a natural way of performing postselection that reduces the fidelity needed to demonstrate quantum advantage. Combining these results, we describe a blueprint for implementing our protocol on Rydberg atom-based quantum devices, using hardware-native operations that have already been demonstrated experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗