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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Universal Optimization and Tighter Fidelity Bounds for Approximate Quantum Error Correction

Approximate quantum error correction (AQEC) not only dictates the performance of discrete- and continuous-variable quantum error correction codes but also serves as a unifying framework across various physical disciplines. Identifying the optimal recovery channel to maximize the entanglement fidelity via standard semidefinite programming is computationally bottlenecked by the exponentially growing number of Kraus operators with system size, rendering large-scale optimization prohibitive. While analytical near-optimal maps exist, they typically work only when the Knill-Laflamme conditions are nearly satisfied. In this Letter, we establish an efficient framework by leveraging the duality between recovery and environment decoupling. This framework yields a tighter analytical lower bound on entanglement fidelity than the conventional limit set by the transpose channel. Furthermore, by exploiting the decayed weights of noise Kraus operators, we introduce a framework based on principal component analysis to reduce the dimension. In thermal loss channels where the weights decay exponentially, our approach achieves a 33-fold computational speedup while maintaining rigorous accuracy. Our approach enables high-precision optimization for AQEC codes that were previously intractable due to the curse of dimensionality.

Wu, Jing [Fermilab] (ORCID:0000000249460732)↗
DOE OSTI2025

Measurement of light-by-light scattering and the Breit-Wheeler process, and search for axion-like particles in ultraperipheral PbPb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Measurements of light-by-light scattering (LbL, γγ → γγ) and the Breit-Wheeler process (BW, γγ → e + e − ) are reported in ultraperipheral PbPb collisions at a centre-of-mass energy per nucleon pair of 5.02 TeV. The data sample, corresponding to an integrated luminosity of 1.7 nb −1 , was collected by the CMS experiment at the CERN LHC in 2018. Events with an exclusively produced γγ or e + e − pair with invariant masses m γγ,ee > 5 GeV, along with other fiducial criteria, are selected. The measured BW fiducial production cross section, σ fid (γγ → e + e − ) = 263.5 ± 1.8(stat) ± 17.8(syst) μb, as well as the differential distributions for various kinematic observables, are in agreement with leading-order quantum electrodynamics predictions complemented with final-state photon radiation. The measured differential BW cross sections allow discrimination between different theoretical descriptions of the photon flux of the lead ion. In the LbL final state, 26 exclusive diphoton candidate events are observed compared with 12.0 ± 2.9 expected for the background. Combined with previous results, the observed significance of the LbL signal with respect to the background-only hypothesis is above five standard deviations. The measured fiducial LbL scattering cross section, σ fid (γγ → γγ) = 107 ± 24(stat) ± 13(syst) nb, is in agreement with next- to-leading-order predictions. Limits on the production of axion-like particles coupled to photons are set over the mass range 5–100 GeV, including the most stringent limits to date in the range of 5–10 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Qompress: Efficient Compilation for Ququarts Exploiting Partial and Mixed Radix Operations for Communication Reduction

Quantum computing is in an era of limited resources. Current hardware lacks high fidelity gates, long coherence times, and the number of computational units required to perform meaningful computation. Contemporary quantum devices typically use a binary system, where each qubit exists in a superposition of the 0 and 1 states. Furthermore, it is often possible to access the 2 or even 3 states in the same physical unit by manipulating the system in different ways. In this work, we consider automatically encoding two qubits into one four-state ququart via a compression scheme. We use quantum optimal control to design efficient proof-of-concept gates that fully replicate standard qubit computation on these encoded qubits.

compilation↗
DOE OSTI2026

Measurement of the Zγ production cross section and search for anomalous neutral triple gauge couplings in pp collisions at $ \sqrt{s}=13 $ TeV

A measurement of the fiducial cross section of the associated production of a Z boson and a high-p$_{T}$ photon, where the Z decays to two neutrinos, and a search for anomalous triple gauge couplings are reported. The results are based on data collected by the CMS experiment at the LHC in proton-proton collisions at $ \sqrt{s}=13 $ TeV during 2016-2018, corresponding to an integrated luminosity of 138 fb$^{−1}$. The fiducial Zγ cross section, where a photon with a p$_{T}$ greater than 225 GeV is produced in association with a Z, and the Z decays to a $ \upnu \overline{\upnu} $ pair $ \left(\mathrm{Z}\left(\upnu \overline{\upnu}\right)\upgamma \right) $, is measured to be $ {23.3}_{-1.3}^{+1.4} $ fb, in agreement, within uncertainties, with the standard model prediction. The differential cross section as a function of the photon p$_{T}$ has been measured and compared with standard model predictions computed at next-to-leading and at next-to-next-to-leading order in perturbative quantum chromodynamics. Constraints have been placed on the presence of anomalous couplings that affect the ZZγ and Zγγ vertex using the p$_{T}$ spectrum of the photons. The observed 95% confidence level intervals for CP-conserving $ {h}_3^{\upgamma} $ and $ {h}_4^{\upgamma} $ are determined to be (−3.4, 3.5)×10$^{−4}$ and (−6.8, 6.8)×10$^{−7}$, and for $ {h}_3^{\mathrm{Z}} $ and $ {h}_4^{\mathrm{Z}} $ they are (−2.2, 2.2)×10$^{−4}$ and (−4.1, 4.2)×10$^{−7}$, respectively. These are the strictest limits to date on $ {h}_3^{\upgamma} $, $ {h}_3^{\mathrm{Z}} $ and $ {h}_4^{\mathrm{Z}} $.[graphic not available: see fulltext]

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗
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

Survival of itinerant excitations and quantum spin state transitions in YbMgGaO 4 with chemical disorder

A recent focus of quantum spin liquid (QSL) studies is how disorder/randomness in a QSL candidate affects its true magnetic ground state. The ultimate question is whether the QSL survives disorder or the disorder leads to a “spin-liquid-like” state, such as the proposed random-singlet (RS) state. Since disorder is a standard feature of most QSL candidates, this question represents a major challenge for QSL candidates. YbMgGaO 4 , a triangular lattice antiferromagnet with effective spin-1/2 Yb 3+ ions, is an ideal system to address this question, since it shows no long-range magnetic ordering with Mg/Ga site disorder. Despite the intensive study, it remains unresolved as to whether YbMgGaO 4 is a QSL or in the RS state. Here, through ultralow-temperature thermal conductivity and magnetic torque measurements, plus specific heat and DC magnetization data, we observed a residual κ 0 /T term and series of quantum spin state transitions in the zero temperature limit for YbMgGaO 4 . These observations strongly suggest that a QSL state with itinerant excitations and quantum spin fluctuations survives disorder in YbMgGaO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A simple improved low temperature correction for the hierarchical equations of motion

The study of open system quantum dynamics has been transformed by the hierarchical equations of motion (HEOM) method, which gives the exact dynamics for a system coupled to a harmonic bath at arbitrary temperature and system–bath coupling strength. However, in its standard form, this method is only consistent with the weak-coupling quantum master equation at all temperatures when many auxiliary density operators are included in the hierarchy, even when low temperature corrections are included. Here, we propose a new low temperature correction scheme for the termination of the hierarchy based on Zwanzig projection, which alleviates this problem and restores consistency with the weak-coupling master equation with a minimal hierarchy. The utility of the new correction scheme is demonstrated on a range of model systems, including the Fenna–Matthews–Olson complex. The new closure is found to improve convergence of the HEOM even beyond the weak-coupling limit and is very straightforward to implement in existing HEOM codes.

Fay, Thomas P. (ORCID:000000030625731X)↗
DOE OSTI2025

Search for heavy pseudoscalar and scalar bosons decaying to a top quark pair in proton–proton collisions at $\sqrt{s}$ = 13 TeV

A search for pseudoscalar or scalar bosons decaying to a top quark pair ($\textrm{t}$$\bar{\textrm{t}}$) in final states with one or two charged leptons is presented. The analyzed proton–proton collision data was recorded at $\sqrt{s}$ = 13 TeV by the CMS experiment at the CERN LHC and corresponds to an integrated luminosity of 138 fb -1 . The invariant mass $m_{{\textrm{t}}{\bar{\textrm{t}}}}$ of the reconstructed $\textrm{t}$$\bar{\textrm{t}}$ system and variables sensitive to its spin and parity are used to discriminate against the standard model background. Interference between pseudoscalar or scalar boson production and the standard model $\textrm{t}$$\bar{\textrm{t}}$ continuum is included, leading to peak-dip structures in the $m_{{\textrm{t}}{\bar{\textrm{t}}}}$ distribution. An excess of the data above the background prediction, based on perturbative quantum chromodynamics (QCD) calculations, is observed near the kinematic $\textrm{t}$$\bar{\textrm{t}}$ production threshold, while good agreement is found for high $m_{{\textrm{t}}{\bar{\textrm{t}}}}$. The data are consistent with the background prediction if the contribution from a simplified model of a color-singlet $^1\textrm{S}^{|1|}_0$ ${{\textrm{t}}{\bar{\textrm{t}}}}$ quasi-bound state $η_{\textrm{t}}$, inspired by nonrelativistic QCD, is added. Upper limits at 95% confidence level are set on the coupling between the pseudoscalar or scalar bosons and the top quark for boson masses in the range 365–1000 GeV, relative widths between 0.5% and 25%, and two background scenarios with or without $η_{\textrm{t}}$ contribution.

CMS↗
DOE OSTI2022

Accessing scattering amplitudes using quantum computers

Future quantum computers may serve as a tool to access non-perturbative real-time correlation functions. In this talk, we discuss the prospects of using these to study Compton scattering for arbitrary kinematics. The restriction to a finite-volume spacetime, unavoidable in foreseeable quantum-computer simulations, must be taken into account in the formalism for extracting scattering observables. One approach is to work with a non-zero iϵ-prescription in the Fourier transform to definite momentum and then to estimate an ordered double limit, in which the spacetime volume is sent to infinity before ϵ is sent to 0. For the amplitudes and parameters considered here, we find that significant volume effects arise, making the required limit very challenging. We present a practical solution to this challenge that may allow for future determinations of deeply virtual Compton scattering amplitudes, as well as many other reactions that are presently outside the scope of standard lattice QCD calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Study of the Neutrino Magnetic Moment with the NOvA Near Detector

Predicted by the Standard Model as theoretical, massless particles, neutrinos have been the subject of many experiments since their first detection. It is now experimentally confirmed that neutrinos do have mass necessitating an extension to the Standard Model. Such an extension allows for other surprising neutrino properties, such as a neutrino magnetic moment, nuMM. While neutrinos are observed to be neutral and do not couple to photons at leading order, higher order expansion of the interaction allows for coupling to the photon to occur and gives rise to a nuMM through quantum loop effects. This is a useful property for studying the Dirac or Majorana nature of neutrinos, as the predicted value of the magnetic moment would differ. This talk focuses on an introduction to the nuMM as well as discusses the current status of work being done on NOvA utilizing the Near Detector to obtain an upper limit on the nuMM value.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Simulations of future particle accelerators: issues and mitigations

The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle accelerators rely on computer modeling at some point, sometimes requiring complex simulation tools and massively parallel supercomputing. Examples include the modeling of beams at extreme intensities and densities (toward the quantum degeneracy limit), and with ultra-fine control (down to the level of individual particles). In the future, adaptively tuned models might also be relied upon to provide beam measurements beyond the resolution of existing diagnostics. Much time and effort has been put into creating accelerator software tools, some of which are highly successful. However, there are also shortcomings such as the general inability of existing software to be easily modified to meet changing simulation needs. In this paper possible mitigating strategies are discussed for issues faced by the accelerator community as it endeavors to produce better and more comprehensive modeling tools. This includes lack of coordination between code developers, lack of standards to make codes portable and/or reusable, lack of documentation, among others.

43 PARTICLE ACCELERATORS↗
NASA NTRS1994

A look into the crystal ball: The next 25 years

The PTTI Planning Meeting was born at about the same time as the atomic definition of the unit of time, the second. This use of the cesium resonance was made possible by advances in quantum electronics during the preceding decade which resulted in commercial availability of cesium, rubidium, and hydrogen clocks and frequency standards. Twenty-five years later these types of clocks still are the backbone of time and frequency applications; together with a variety of crystal oscillators, transmitters, and receivers, as well as signal distribution, conditioning and switching systems, atomic clocks are an essential part of the infrastructure of modern navigation and communication technology. The next 25 years undoubtedly will see a pervasive expansion of PTTI into the infrastructure that supports and leverages industrial, social, environmental, defense, and even individual human activities. Speculation as to what capabilities, services, and personal conveniences may become available will be limited by two factors: the degree to which existing device concepts can be made more affordable and reliable, and the ability to miniaturize for purposes of compatibility with electronic integration. With regard to the latter, history teaches us that the required technological breakthrough is unlikely to originate in existing technology; thus, we may expect a paradigm shift in PTTI device concepts not unlike the shift in the 1960s from vacuum tubes to semiconductors.

Hellwig, Helmut↗
DOE OSTI2021

Barren Plateaus Preclude Learning Scramblers

Scrambling processes, which rapidly spread entanglement through many-body quantum systems, are difficult to investigate using standard techniques, but are relevant to quantum chaos and thermalization. In this Letter, we ask if quantum machine learning (QML) could be used to investigate such processes. In this study we prove a no-go theorem for learning an unknown scrambling process with QML, showing that it is highly probable for any variational Ansatz to have a barren plateau landscape, i.e., cost gradients that vanish exponentially in the system size. This implies that the required resources scale exponentially even when strategies to avoid such scaling (e.g., from Ansatz -based barren plateaus or no-free-lunch theorems) are employed. Furthermore, we numerically and analytically extend our results to approximate scramblers. Hence, our work places generic limits on the learnability of unitaries when lacking prior information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Study of the Neutrino Magnetic Moment with the NOvA Near Detector

Predicted by the Standard Model as theoretical, massless particles, neutrinos have been the subject of many experiments since their first detection. It is now experimentally confirmed that neutrinos do have mass necessitating an extension to the Standard Model. Such an extension allows for other surprising neutrino properties, such as a neutrino magnetic moment. While neutrinos are observed to be neutral and do not couple to photons at leading order, higher order expansion of the interaction allows for coupling to the photon to occur and gives rise to a neutrino magnetic moment through quantum loop effects. This is a useful property for studying the Dirac or Majorana nature of neutrinos, as the predicted value of the magnetic moment would differ. This talk focuses on an introduction to the neutrino magnetic moment as well as discusses the current status of work being done on NOvA utilizing the Near Detector to obtain an upper limit on the neutrino magnetic moment value.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

General approach to the Lagrangian ambiguity in f(R, T) gravity

Abstract The f ( R , T ) gravity is a theory whose gravitational action depends arbitrarily on the Ricci scalar, R , and the trace of the stress–energy tensor, T ; its field equations also depend on matter Lagrangian, $$\mathscr {L}_{m}$$ L m . In the modified theories of gravity where field equations depend on Lagrangian, there is no uniqueness on the Lagrangian definition and the dynamics of the gravitational and matter fields can be different depending on the choice performed. In this work , we have eliminated the $$\mathscr {L}_{m}$$ L m dependence from f ( R , T ) gravity field equations by generalizing the approach of Moraes in Ref. [1]. We also propose a general approach where we argue that the trace of the energy–momentum tensor must be considered an “unknown” variable of the field equations. The trace can only depend on fundamental constants and few inputs from the standard model. Our proposal resolves two limitations: first the energy–momentum tensor of the f ( R , T ) gravity is not the perfect fluid one; second, the Lagrangian is not well-defined. As a test of our approach we applied it to the study of the matter era in cosmology, and the theory can successfully describe a transition between a decelerated Universe to an accelerated one without the need for dark energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Easy-plane anisotropic-exchange magnets on a honeycomb lattice: Quantum effects and dealing with them

We provide analytical and numerical insights into the phase diagram and other properties of the extended Kitaev-Heisenberg model on the honeycomb lattice in the easy-plane limit, in which interactions are only between spin components that belong to the plane of magnetic ions. This parameter subspace allows for a much-needed systematic quantitative investigation of spin excitations in the ordered phases and of their generic features. Specifically, we demonstrate that in this limit one can consistently take into account magnon interactions in both zero-field zigzag and field-polarized phases. For the nominally polarized phase, we propose a regularization of the unphysical divergences that occur at the critical field and are plaguing the 1/S approximation in this class of models. For the explored parameter subspace, all symmetry-allowed terms of the standard parametrization of the extended Kitaev-Heisenberg model, such as K, J, and Γ, are significant, making the offered consideration relevant to a much wider parameter space. Furthermore, the dynamical structure factor near the paramagnetic critical point illustrates this relevance by showing features that are reminiscent of the ones observed in α–RuCl 3 , underscoring that they are not unique and should be common to a wide range of parameters of the model and, by extension, to other materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum magic and computational complexity in the neutrino sector

We consider the quantum magic in systems of dense neutrinos undergoing coherent flavor transformations, relevant for supernova and neutron-star binary mergers. Mapping the three-flavor-neutrino system to qutrits, the evolution of quantum magic is explored in the single scattering angle limit for a selection of initial tensor-product pure states for 𝑁 𝜈 ≤ 8 neutrinos. For |𝜈𝑒⟩ ⊗𝑁𝜈 initial states, the magic, as measured by the 𝛼 = 2 stabilizer Renyi entropy ℳ 2 , is found to decrease with radial distance from the neutrino sphere, reaching a value that lies below the maximum for tensor-product qutrit states. Further, the asymptotic magic per neutrino, ℳ 2 /𝑁 𝜈 , decreases with increasing 𝑁 𝜈 . In contrast, the magic evolving from states containing all three flavors reaches values only possible with entanglement, with the asymptotic ℳ 2 /𝑁 𝜈 increasing with 𝑁 𝜈 . These results highlight the connection between the complexity in simulating quantum physical systems and the parameters of the Standard Model.

computational complexity↗