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DOE OSTI2024

Tagged DVCS on neutron with the CLAS12 Experiment and the detector BONuS12 at Jefferson Lab (USA)

Hadronic physics studies the properties of the proton and neutron. The theory of Quantum Chromodynamics (QCD) governs the structure of hadrons. Non-perturbative structure functions are used to describe the hadrons? structure. Generalized Parton Distributions (GPDs) are a set of structure functions providing access to a 3D view of the nucleon. GPDs contain information about the longitudinal momentum and transverse position of quarks and their correlation. They are related to the spin structure and play a role in solving the proton spin puzzle. They provide access to the quarks? orbital angular momentum, a crucial puzzle piece. For this, measurements on the proton, already present, and neutron are necessary. This thesis aims to explore Compton scattering on the neutron with a deuterium target by measuring the spectator proton with the CLAS12 detector and the BONuS12 RTPC at Jefferson Lab. This work first describes the implementation, which I carried out, of a Kalman filter to reconstruct spectator protons in the BONuS12 detector. The second part of the manuscript is dedicated to the work on the analysis of DVCS on the neutron with the subtraction of background noises. Two different methods for the subtraction of ?0 will be detailed. Finally, the obtained results are presented and discussed

Ouillon, Mathieu↗

DOE OSTI2023

Measurement-induced entanglement and teleportation on a noisy quantum processor

Measurement has a special role in quantum theory: by collapsing the wavefunction, it can enable phenomena such as teleportation and thereby alter the ‘arrow of time’ that constrains unitary evolution. When integrated in many-body dynamics, measurements can lead to emergent patterns of quantum information in space–time that go beyond the established paradigms for characterizing phases, either in or out of equilibrium. For present-day noisy intermediate-scale quantum (NISQ) processors, the experimental realization of such physics can be problematic because of hardware limitations and the stochastic nature of quantum measurement. Here we address these experimental challenges and study measurement-induced quantum information phases on up to 70 superconducting qubits. By leveraging the interchangeability of space and time, we use a duality mapping to avoid mid-circuit measurement and access different manifestations of the underlying phases, from entanglement scaling to measurement-induced teleportation. We obtain finite-sized signatures of a phase transition with a decoding protocol that correlates the experimental measurement with classical simulation data. The phases display remarkably different sensitivity to noise, and we use this disparity to turn an inherent hardware limitation into a useful diagnostic. Our work demonstrates an approach to realizing measurement-induced physics at scales that are at the limits of current NISQ processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

High-Endurance Magneto-Electronic Switchable Molecular Electronic Crystal

Electrically switchable magnetic and electronic properties are promising for quantum sensing and information technology. Here, we report an electrically driven magnetic and electronic phase transition in molecular electronic crystal, potassium-7,7,8,8-tetracyanoquinodimethan, with the magneto-electric switching over 105 cycles at room temperature. Electron spin resonance study reveals the cooperative transition between spin and charge degrees of freedom. In addition, the mechanistic spectroscopy studies suggest the charges in an inhomogeneous conductor–insulator mixed state. Furthermore, the findings shown here suggest electrically controlled ordering in strongly correlated molecular crystal leads to dynamic magneto-electric switching, paving the way for developing molecular-based memory and switching devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Complexity-theoretic foundations of BosonSampling with a linear number of modes

BosonSampling is the leading candidate for demonstrating quantum computational advantage in photonic systems. While we have recently seen many impressive experimental demonstrations, there is still a formidable distance between the complexity-theoretic hardness arguments and current experiments. One of the largest gaps involves the ratio of {particles} to modes -- all current hardness evidence assumes a dilute regime in which the number of linear optical modes scales at least quadratically in the number of particles. By contrast, current experiments operate in a saturated regime with a linear number of modes. In this paper we bridge this gap, bringing the hardness evidence for experiments in the saturated regime to the same level as had been previously established for the dilute regime. This involves proving a new worst-to-average-case reduction for computing the Permanent which is robust to both large numbers of row repetitions and also to distributions over matrices with correlated entries. We also apply similar arguments to give evidence for hardness of Gaussian BosonSampling in the saturated regime.

Computational Complexity (cs.CC)↗

DOE OSTI2022

Scattering strings off quantum extremal surfaces

We consider a Hayden & Preskill like setup for both maximally chaotic and sub-maximally chaotic quantum field theories. We act on the vacuum with an operator in a Rindler like wedge R and transfer a small subregion I of R to the other wedge. The chaotic scrambling dynamics of the QFT Rindler time evolution reveals the information in the other wedge. The holographic dual of this process involves a particle excitation falling into the bulk and crossing into the entanglement wedge of the complement to r = R\I. With the goal of studying the locality of the emergent holographic theory we compute various quantum information measures on the boundary that tell us when the particle has entered this entanglement wedge. In a maximally chaotic theory, these measures indicate a sharp transition where the particle enters the wedge exactly when the insertion is null separated from the quantum extremal surface for r. For sub-maximally chaotic theories, we find a smoothed crossover at a delayed time given in terms of the smaller Lyapunov exponent and dependent on the time-smearing scale of the probe excitation. The information quantities that we consider include the full vacuum modular energy R\I as well as the fidelity between the state with the particle and the state without. Along the way, we find a new explicit formula for the modular Hamiltonian of two intervals in an arbitrary 1+1 dimensional CFT to leading order in the small cross ratio limit. We also give an explicit calculation of the Regge limit of the modular flowed chaos correlator and find examples which do not saturate the modular chaos bound. Finally, we discuss the extent to which our results reveal properties of the target of the probe excitation as a “stringy quantum extremal surface” or simply quantify the probe itself thus giving a new approach to studying the notion of longitudinal string spreading.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Foundations of variational discrete action theory

Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Universal topological quantum computation with strongly correlated Majorana edge modes

Abstract Majorana-based quantum gates are not complete for performing universal topological quantum computation while Fibonacci-based gates are difficult to be realized electronically and hardly coincide with the conventional quantum circuit models. In reference Hu and Kane (2018 Phys. Rev. Lett. 120 066801), it has been shown that a strongly correlated Majorana edge mode in a chiral topological superconductor can be decomposed into a Fibonacci anyon τ and a thermal operator anyon ɛ in the tricritical Ising model. The deconfinement of τ and ɛ via the interaction between the fermion modes yields the anyon collisions and gives the braiding of either τ or ɛ . With these braidings, the complete members of a set of universal gates, the Pauli gates, the Hadamard gate and extra phase gates for one-qubit as well as controlled-NOT (CNOT) gate for two-qubits, are topologically assembled. Encoding quantum information and reading out the computation results can be carried out through electric signals. With the sparse-dense mixed encodings, we set up the quantum circuit where the CNOT gate turns out to be a probabilistic gate and design the corresponding devices with thin films of the chiral topological superconductor. As an example of the universal topological quantum computing, we show the application to Shor’s integer factorization algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗

DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Electronic structure calculations of twisted multi-layer graphene superlattices

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and studied, a systematic investigation of the properties of arbitrarily layered graphene assemblies is still lacking. We introduce theoretical concepts and methods for the processing of materials information, and as a case study, apply them to investigate the electronic structure of multi-layer graphene-based assemblies in a high-throughput fashion. We provide a critical discussion of patterns and trends in tight binding band structures and we identify specific layered assemblies using low-dispersion electronic bands as indicators of potentially interesting physics like strongly correlated behavior. A combination of data-driven models for visualization and prediction is used to intelligently explore the materials space. This work more generally aims to increase confidence in the combined use of physics-based and data-driven modeling for the systematic refinement of knowledge about 2D layered materials, with implications for the development of novel quantum devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Material and Interface Engineering Strategies to Mitigate Decoherence in Superconducting Qubits

While significant strides have been made to increase the coherence time of superconducting qubits, further advancements are essential for realizing scalable quantum computing. Decoherence is often a result of loss and noise stemming from two-level systems and excess quasiparticles, arising due to material defects, fabrication processes, and ambient exposure, particularly at surfaces and interfaces. Our recent efforts to mitigate these decoherence mechanisms have employed a variety of strategies, including low-loss surface encapsulation materials, advanced substrate preparation techniques, modifications to metal film growth, and the development of novel fabrication processes. The structural and chemical properties of materials, surfaces, and interfaces are studied using scanning probe microscopy, electron microscopy, photoelectron spectroscopy, mass spectrometry, and X-ray diffraction, which is correlated to device performance metrics, including superconducting resonator internal quality factor and qubit T1 time. This information is used to identify and understand material sources of loss and their origins in the device fabrication process. Through multi-institution efforts within SQMS we have identified the loss mechanism of interstitial hydrogen in niobium-based devices and shown how standard fabrication processes introduce these hydrides, developing strategies to mitigate their formation.1 Furthermore, we have characterized the metal-substrate interface, including the loss of niobium-silicides formed at that interface, and developed silicon surface treatments that reduce atomic scale roughness and oxygen content at the metal-substrate and Josephson junction interfaces.2-4 By developing the connection between materials properties and the overall performance of superconducting quantum circuitry, we can develop fabrication strategies to mitigate material losses, thus supporting the ongoing efforts to enhance coherence time in superconducting quantum devices. 1. Torres-Castanedo, C. G.*, Goronzy, D. P.*, et al., Adv. Funct. Mater., 2401365 (2024) 2. Lu, X., et al., Phys. Rev. Materials 6, 064402 (2022) 3. Berti, G., Appl. Phys. Lett. 122, 192605 (2023) 4. Kopas, C. J., Goronzy, D. P., et al., arXiv:2408.02863 (2024)

Goronzy, Dominic P.↗

DOE OSTI2021

Using Complex Probability Amplitudes to Simulate Solute Transport in Composite Porous Media

Probability amplitudes are fundamental to quantum mechanics and offer robust descriptions of complicated systems, which have allowed physicists to explain behaviors inaccessible to classical physics. This article ponders how some of the same conceptual underpinnings of the mathematics used for modeling quantum systems might be applied to subsurface water resources problems and speculates how these tools could facilitate applications on quantum computers. A probability amplitude-based model for describing advective-dispersive transport in porous media using linear operators is investigated. The proposed complex valued model decomposes spreading into two “sub-continuum partial dispersion” coefficients, and this recovers classical spreading when the sum of these coefficients is the Fickian dispersion coefficient. However, the probability amplitudes have a manyto-one relationship to a probability distribution, so it embeds a level of heterogeneity into seemingly equivalent functions. Two propagators with different sub-continuum coefficients may have the same macroscopic behavior when either is considered in isolation, but when they act on the other the system’s behavior changes. Additionally, differences in the amplitudes cause a reduction in spreading as velocity correlations are disrupted, despite both propagators having identical dispersion coefficients, and this cannot be achieved using classical methods without changing the dispersion coefficient. The main point is that these amplitude-based models offer a way to embed information about the system into the propagators, instead of just “averaging it out” when making an upscaled model.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Electronic landscape of the f -electron intermetallics with the ThCr 2 Si 2 structure

Although strongly correlated f -electron systems are well known as reservoirs for quantum phenomena, a persistent challenge is to design specific states. What is often missing are simple ways to determine whether a given compound can be expected to exhibit certain behaviors and what tuning vector(s) would be useful to select the ground state. In this review, we address this question by aggregating information about Ce, Eu, Yb, and U compounds with the ThCr 2 Si 2 structure. We construct electronic/magnetic state maps that are parameterized in terms of unit cell volumes and d -shell filling, which reveals useful trends including that (i) the magnetic and nonmagnetic examples are well separated, and (ii) the crossover regions harbor the examples with exotic states. These insights are used to propose structural/chemical regions of interest in these and related materials, with the goal of accelerating discovery of the next generation of f -electron quantum materials.

42 ENGINEERING↗

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 OSTI2024

Measurement-induced multipartite-entanglement regimes in collective spin systems

We study the competing effects of collective generalized measurements and interaction-induced scrambling in the dynamics of an ensemble of spin-1/2 particles at the level of quantum trajectories. This setup can be considered as analogous to the one leading to measurement-induced transitions in quantum circuits. We show that the interplay between collective unitary dynamics and measurements leads to three regimes of the average Quantum Fisher Information (QFI), which is a witness of multipartite entanglement, as a function of the monitoring strength. While both weak and strong measurements lead to extensive QFI density (i.e., individual quantum trajectories yield states displaying Heisenberg scaling), an intermediate regime of classical-like states emerges for all system sizes where the measurement effectively competes with the scrambling dynamics and precludes the development of quantum correlations, leading to sub-Heisenberg-limited states. We characterize these regimes and the crossovers between them using numerical and analytical tools, and discuss the connections between our findings, entanglement phases in monitored many-body systems, and the quantum-to-classical transition.

Physics↗