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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 343 records · Page 19
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DOE OSTI2026

Nuclear Responses with Neural-Network Quantum States

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. Here, we demonstrate that a relatively simple nuclear Hamiltonian—based on a leading-order pionless EFT expansion and known to accurately reproduce ground-state energies of nuclei with 𝐴 ≤ 40—also provides a reliable description of the photoabsorption cross section.

Ab initio calculations↗
DOE OSTI2025

Puzzling 𝐵⁡(𝐸⁢2;0 + → 2 + ) strength in the proton dripline nucleus 36 Ca

Recent measurements of the 𝐸⁢2 transition rate from the ground state to the first 2 + excited state of the proton dripline nucleus 36 Ca show an unusual pattern when compared to its isotopic neighbor 38 Ca: despite having a higher 𝐸 𝑥 ⁡(2$^{+}_{1}$) excitation energy, the 𝐵⁡(𝐸⁢2;0$^{+}_{1}$ → 2$^{+}_{1}$) rate in 36 Ca is larger. The question that naturally arises is to what extent this observation can be attributed to the unbound character of the 2$^{+}_{1}$ state. To understand the influence of the continuum space on the low-energy properties of 36 Ca, we carried out Gamow shell model calculations that can account for the continuum coupling effects associated with the occupation of unbound 𝑓⁡𝑝 shells. We found that in the threshold 2 + state, 36 Ca is spatially diffused, which impacts the observed 𝐵⁡(𝐸⁢2) trend.

20 ≤ A ≤ 38↗
DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Measurement of 𝐷-line energies in sodiumlike Ir

We report measurements of the 𝐷 1 and 𝐷 2 transition energies in Na-like Ir (Ir 66+ ). The 𝐷 1 3⁢𝑠−3⁢𝑝 1/2 transition energy, measured in the extreme ultraviolet (EUV) region at 169.977 ± 0.005 eV with a relative uncertainty of 29 ppm, represents one of the most precise 𝐷-line energy measurements to date for high atomic numbers 𝑍 ≥ 30. The 𝐷 2 3⁢𝑠−3⁢𝑝 3/2 transition energy, measured in the x-ray region, is 621.11 ± 0.06 eV. Therefore, there is a fine-structure separation of 451.13 ± 0.06 eV for the Na-like Ir 3⁢𝑝 levels. We present theoretical calculations of these energies using quantum electrodynamic-extended relativistic many-body perturbation theory and multiple-configuration Dirac-Hartree-Fock methods, and discuss the discrepancies between experimental and theoretical values. The prospect of determining the absolute nuclear charge radii of heavy elements, including rare isotopes, from these measurements is explored.

Atomic spectra↗
DOE OSTI2025

Neutron stars and the dense matter equation of state

The past two decades have witnessed tremendous progress in understanding the properties of neutron stars, their maximum mass and radii, and the properties of the dense matter in their cores, made possible by electromagnetic observations of neutron stars and the detection of gravitational waves from their mergers. These observations have provided novel constraints on neutron-star structure that are intimately related to the properties of dense neutron-rich matter described by the nuclear equation of state. Nevertheless, constraining the equation of state over the wide range of densities probed by astrophysical observations is still challenging, as the physics involved is broad and the system spans many orders of magnitude in density. Here, theoretical approaches to calculate and model the neutron-star equation of state in various regimes of densities are reviewed, and the related consequent properties of neutron stars are discussed. How the equation of state at low densities can be calculated from nuclear interactions that are constrained and benchmarked by nuclear experiments is described. Neutron-star observations, with a particular emphasis on information provided by gravitational-wave signals and electromagnetic observations, are reviewed. Finally, future challenges and opportunities in the field are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Transition energy measurements of the X-ray lines of neon-like europium

Here, we report the measurements of the n = 3 → n = 2 L-shell X-ray transitions of neon-like Eu 53+ . These include all seven allowed electric dipole (E1) transitions, five electric quadrupole (E2) transitions, and one magnetic quadrupole (M2) transition. The measurements were carried out at the EBIT-I electron beam ion trap facility at Livermore using an X-ray calorimeter. The measured values agree with many-body perturbation theory calculations within the experimental uncertainties. This includes the transitions that involve a 2s electron and that are, therefore, strongly affected by quantum electrodynamical effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗
DOE OSTI2020

Advanced Power Systems Measurements: A Literature Review

In 2020, a literature survey was performed as part of a project aimed at producing guidance for the Department of Energy in the form of a Roadmap. The topic of the Roadmap was measurement. That was viewed as being generally underrepresented in consideration of sensing and measurement or instrumentation and measurement. Sensing is just the beginning of a process, and the instrument is just the container for the process. Measurement, the experimental process, has acquired a considerable body of theory over the last few decades, theory that is not widely taught and disseminated. The results of the survey can be said broadly to reflect that lack of appreciation. Specifically, the review found that there is support for the development of a more “capable” PMU. New algorithms and new documentary standards will be needed. Some of the findings are: (1) Point-on-wave technology adds new capability to the existing suite of measurements, and could allow for improved operation and protection (2) Power quality analysis has historically been concerned with assessment of how non-sinusoidal the delivered voltage shows promise in signature recognition, a departure from the modeling that has historically characterized power system measurements. (3) The PMU is assed as being a remarkable measurement system, but its performance is held back by the lack of understanding of the measurement theory underpinning its operation. (4) The PMU is being considered for application in the distribution system. There is a danger that it will be seen only in the light of the successful PMU implementation in transmission, and the two have different requirements. These various expansions of measurements will no doubt benefit from a better appreciation of the theoretical aspects of measurement. In this, and other, regards, our survey of the literature has identified gaps as well as possibilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

The Compelling Need for a Mid-Scale Stellarator Facility

In the pursuit of the goal of commercial fusion as an abundant and safe source of energy, the stellarator is a leading concept with compelling attractiveness and demonstrated performance. A new mid-size stellarator is needed to retire risks and innovate towards a high performance, economically attractive, stellarator Fusion Pilot Plant. In this presentation we, as a community of US researchers from Universities, National Laboratories, and Private Industry, involved in studying the stellarator concept, lay out the programmatic and technical motivation for a new and modern mid-size stellarator research facility. A new mid-scale stellarator is needed to realize the potential predicted by a solid body of theory and simulation along with advances in computational tools for optimization and non-linear turbulence modeling. Notably, it is possible to combine the advantages of the stellarator (steady state, no current drive, no disruptions) with the good confinement regularly achieved in tokamaks. The top priorities for experimental work, and the motivation for a mid-scale stellarator experiment are: turbulence control, non-resonant divertor, MHD stability at large beta, confinement of fast particles, and coil simplification. A new mid-size quasi-symmetric stellarator, built as a user facility, would complement existing research at Wendelstein 7-X and LHD and strongly augment private industry. It would provide a program of innovative research, concept validation, theoretical advancement, and workforce development. Growing support and interest for stellarators by the fusion community and private industry affirms this rationale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Twentieth Exotic Beam Summer School (EBSS2023)

The study of unstable nuclei with unusual ratios of protons to neutrons is one of the frontiers of science. Investigating these rare isotopes is critical for understanding the synthesis of the chemical elements in stellar explosions as well as the fundamental nature of the nuclear forces that bind atomic nuclei together. Scientific progress in this field is driven by the development of exotic beams in present and next-generation rare-isotope beam facilities including the Facility for Rare Isotope Beams (FRIB). Nuclear physics is a broad discipline, influencing our knowledge on subjects as diverse as weakly-bound nuclei, many-body quantum theory, the super heavy elements, and the inner structure of neutron stars. Applications based on nuclear science and technologies include medical diagnostics and therapies, materials science, and national security. The major goal achieved in this project was to hold Exotic Beam Summer School 2023 (EBSS2023), the twentieth installment of EBSS series, July 9-15, 2023 at the Facility for Rare Isotope Beams on the campus of Michigan State University to educate and train the next generation of scientists that will drive research with rare-isotope beams. FRIB became operational in 2022 and is now providing beams of exotic nuclei that will ramp up to unmatched intensities, exceeding what is available today by orders of magnitude. Beams available at FRIB are facilitating a wide variety of studies in nuclear structure, astrophysics, fundamental symmetries and societal applications. There is a large community of scientists interested in working with rare isotope beams; for example, the FRIB User Organization currently has over 1,700 members. In order to maximize the scientific output of FRIB, there must be a workforce continuously trained in both the physics of exotic beams and in the practical techniques of carrying out an experiment. This summer school series is designed to specifically address this need - to ensure that new generations of scientists from a broad range of institutions and backgrounds is trained, motivated, and equipped to push the field forward to new and important breakthroughs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

CI-MBPT and Intensity-Based Lifetime Calculations for Th II

Lifetime calculations of Th II J = 1.5 and 2.5 odd states are performed with configuration–interaction many-body perturbation theory (CI-MBPT). For many J = 2.5 states, lifetimes are quite accurate, but two pairs of J = 2.5 odd states and many groups of J = 1.5 states are strongly mixed, making theoretical predictions unreliable. To solve this problem, a method based on intensities is used. To relate experimental intensities to lifetimes, two parameters, one an overall coefficient of proportionality for transition rates and one temperature of the Boltzmann distribution of populations, are introduced and fitted to minimize the deviation between theoretical and intensity-derived lifetimes. For strongly mixed groups of states, the averaged lifetimes obtained from averaged transition rates were used instead of individual lifetimes in the fit. Close agreement is obtained. Then intensity branching ratios are used to extract individual lifetimes for the strongly mixed states. The resulting lifetimes are compared to available directly measured lifetimes and reasonable agreement is found, considering limited accuracy of intensity measurements. The method of intensity-based lifetime calculations with fit to theoretical lifetimes is quite general and can be applied to many complex atoms where strong mixing between multiple states exists.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

K-shell Emission from O vi Near 19 Å

Abstract Laboratory measurements of O vi K-shell emission lines are presented that are situated near the O viii Ly α line at 19 Å. The data provide additional rest-frame references for velocity determinations based on absorption features in the spectra of warm absorbers in active galactic nuclei and other astrophysical objects. They also provide benchmarks for testing atomic structure calculations of energy levels with electrons in a high principal quantum number ( n = 3, 4). Excellent agreement is found with our calculations using the many-body perturbation theory method, and we provide a complete listing of the O vi energy levels calculated with this approach.

Beiersdorfer, Peter (ORCID:000000030127599X)↗
DOE OSTI2020

Relativistic MR-MP Energy Levels for K-like Fe

Relativistic Multi-Reference Møller-Plesset (MR-MP) many-body perturbation theory calculations are reported for the ground and excited states of Fe viii. Energies are provided for states coming from the configurations $3{s}^{m}3{p}^{n}3{d}^{p}4{l}^{q}$ (l = s, p, d, and f) with $m+n+p+q=9$, p ≤ 3, and q ≤ 1. The MR-MP results were compared with the recommended observed values in the CHIANTI-v8 database and with previous ab-initio calculations. The MR-MP calculations reproduce 90% of the available observed values within 3500 cm –1 . The previous accurate ab-initio calculations reproduce only 50% of the observed values within 3500 cm –1 . Furthermore, the electronic structure of Fe viii is very complex and our MR-MP results show that accurate calculations require the inclusion of not only 3s 2 –3d 2 , 3p 2 –3d 2 , and 3s3p–3d 2 promotions but also of all electron correlations via perturbation theory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Abstract Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Few-nucleon matrix elements in pionless effective field theory in a finite volume

Here, pionless effective field theory in a finite volume (FVEFT $\notπ$ ) is investigated as a framework for the analysis of multinucleon spectra and matrix elements calculated in lattice QCD (LQCD). By combining FVEFT π with the stochastic variational method, the spectra of nuclei with atomic number A ∈ {2, 3} are matched to existing finite-volume LQCD calculations at heavier-than-physical quark masses corresponding to a pion mass m $\notπ$ = 806 MeV , thereby enabling infinite-volume binding energies to be determined using infinite-volume variational calculations. Based on the variational wave functions that are constructed in this approach, the finite-volume matrix elements of various local operators are computed in FVEFT $\notπ$ and matched to LQCD calculations of the corresponding QCD operators in the same volume, thereby determining the relevant one- and two-body effective field theory counterterms and enabling an extrapolation of the LQCD matrix elements to infinite volume. As examples, the scalar, tensor, and axial matrix elements are considered, in addition to the magnetic moments and the isovector longitudinal momentum fraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2025

Studying electroweak few-body observables in chiral effective field theory

The use of nuclei to study electroweak probes is becoming increasingly relevant experimentally. The success of dark matter and neutrino experiments strongly depends on the ability to control nuclear effects in order to extract the fundamental parameters associated with external probes. Therefore, reliable theoretical calculations of nuclear structure and reactions, with well-controlled errors, are crucial for the success of experimental efforts. Currently, chiral effective field theory ($\chi$EFT) coupled with {\it ab-initio} methods represents one of the best approaches that fulfills these requirements. To use this approach as a tool for studying fundamental physics, it is essential to validate it against experimental data for which the calculations are well under control, such as the elastic scattering of electrons on nuclei. In this proceeding, I will present recent developments in the fitting of electromagnetic currents derived using $\chi$EFT and the calculation of electromagnetic form factors of light nuclei. The results of these calculations demonstrate the strength of the theory in describing the interaction of nuclei with electromagnetic probes over a broad range of momentum transfers and highlight the robustness of $\chi$EFT for analyzing future experimental data aimed at extracting fundamental parameters.

Gnech, Alex [Old Dominion Univ., Norfolk, VA (Unit↗