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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistate method that incorporates state interaction in order to accurately model the potential energy surface at all nuclear coordinates. The recently developed linearized pair-density functional theory (L-PDFT) is a multistate extension of multiconfiguration PDFT, and it has been shown to be a cost-effective post-MCSCF method (as compared to more traditional and expensive multireference many-body perturbation methods or multireference configuration interaction methods) that can accurately model potential energy surfaces in regions of strong nuclear–electronic coupling in addition to accurately predicting Franck–Condon vertical excitations. Here, in this paper, we report the derivation of analytic gradients for L-PDFT and their implementation in the PySCF-forge software, and we illustrate the utility of these gradients for predicting ground- and excited-state equilibrium geometries and adiabatic excitation energies for formaldehyde, s-trans-butadiene, phenol, and cytosine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Measurement of Ionization Produced by 254 eVnr Nuclear Recoils in Germanium

Ionization produced by low-energy nuclear recoils is among the primary direct signatures of dark matter interactions. Despite the urgency of dark matter detection and the recent measurements of coherent elastic neutrino-nucleus scattering, detector response to nuclear recoils is not well characterized in the keVnr and sub-keVnr regime across a variety of materials. We have re-performed a measurement of the ionization produced by monoenergetic 254 eVnr nuclear recoils in Ge with improved digital electronics and additional systematic studies. Our results indicate an ionization yield of 64 +/- 8 eVee corresponding to a quenching factor of 25 +/- 3%, greater than the 14% predicted by the Lindhard model. This ionization enhancement could greatly improve the sensitivity of high-purity Ge detectors in dark matter detection and measurement of neutrinos via coherent scattering.

Kavner, Alexander R.↗
DOE OSTI2026

Neural-network quantum states for the nuclear many-body problem

A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the nuclear quantum many-body problem with high accuracy across a wide range of length scales and density regimes. In this review, we discuss how artificial neural network representations of the nuclear many-body wave function have significantly extended the capabilities of continuum quantum Monte Carlo methods. In particular, neural network quantum states enable calculations of larger systems than were previously accessible and provide a flexible framework for capturing phenomena that challenge conventional approaches, including the emergence of nuclear clusters and superfluid phases in dense matter. We highlight recent applications to finite nuclei, infinite nuclear and neutron matter, and dynamical processes relevant to lepton-nucleus and nucleus-nucleus scattering. We also discuss conceptual and methodological connections with condensed matter physics, emphasizing developments in neural network quantum states that bridge strongly correlated systems across disciplines. Together, these developments demonstrate how neural-network methods open new avenues toward unified and accurate descriptions of nuclear structure, matter, and reactions.

Lovato, Alessandro [Argonne; TIFPA-INFN, Trento; V↗
DOE OSTI2026

Bound states of Ω baryons in light nuclei

Here, we investigate bound states of light Ω 3⁢𝑥 clusters (𝑥=𝑠,𝑐), motivated by the Ω 3⁢𝑠 ⁢𝑁 potential recently developed by the HAL QCD collaboration. To regularize this potential, we remove the deeply attractive core at 𝑟 < 0.4 fm and parametrize the long-range component (𝑟 > 0.4 fm) using a two-range Gaussian form. This procedure preserves the relevant two-body bound-state energy while having a negligible effect on the Ω 3⁢𝑠⁢ 𝑁⁢𝑁 and Ω 3⁢𝑠⁢ Ω 3⁢𝑠 ⁢𝑁 systems. An effective Ω 3⁢𝑠 ⁢𝛼 potential is then constructed by fitting a two-range Gaussian function to the long-range component of the folding potential, enabling calculations of the bound-state energies of the Ω 3⁢𝑠⁢ 𝛼, Ω 3⁢𝑠⁢ 𝛼⁢𝛼, and Ω 3⁢𝑠 ⁢Ω 3⁢𝑠 ⁢𝛼 systems. The regularization procedure leads to a substantial reduction in bound-state energies compared to those obtained with the original potential. We further extend the analysis to Ω 3⁢𝑐 -cluster systems by introducing an Ω 3⁢𝑐 ⁢𝑁 interaction, derived by comparing the existing Ω 3⁢𝑠⁢ Ω 3⁢𝑠 and Ω 3⁢𝑐 ⁢Ω 3⁢𝑐 potentials. Our results suggest that several parametrizations predict bound states in Ω 3⁢𝑐 -containing clusters. Finally, the Ω 3⁢𝑠 ⁢Ω 3⁢𝑠 interaction is described using a contactlike potential approach, motivated by the effective field theory.

binding energy & masses↗
DOE OSTI2026

Comparisons of triple-differential cross sections for quasielastic-like $ν_μ$-hydrocarbon interactions using $\langle E_ν\rangle \sim$ 3~GeV versus $\sim$ 6~GeV beams in MINERvA

Neutrino charged-current quasielastic-like scattering, a reaction category extensively used in neutrino oscillation measurements, receives contributions from single nucleon knockout processes, multinucleon processes, and inelastic scattering with subsequent rescattering or absorption in the nucleus to produce only nucleons in the final state. In this article, comparisons are presented of the same measurement in two different wideband neutrino beams: one beam peaks near 3 GeV with few neutrinos above 6 GeV; the other peaks near 6 GeV with few neutrinos above 10 GeV. Comparisons of differential cross sections in muon and proton kinematics for these two exposures probe deviations from free-neutron scattering that arise from the processes involving the nuclear medium, and provide a test of neutrino interaction models used to infer neutrino energies in oscillation experiments. Discrepancies are observed between the data and predictions that point to overestimates of the final state interactions of both protons and charged pions in quasielastic-like events.

Ruterbories, D. [Rochester U.]↗
DOE OSTI2023

Electron-nuclear decoupling at a spin clock transition

The ability to design quantum systems that decouple from environmental noise sources is highly desirable for development of quantum technologies with optimal coherence. The chemical tunability of electronic states in magnetic molecules combined with advanced electron spin resonance techniques provides excellent opportunities to address this problem. Indeed, so-called clock transitions have been shown to protect molecular spin qubits from magnetic noise, giving rise to significantly enhanced coherence. Here we conduct a spectroscopic and computational investigation of this physics, focusing on the role of the nuclear bath. Away from the clock transition, linear coupling to the nuclear degrees of freedom causes a modulation and decay of electronic coherence, as quantified via electron spin echo signals generated experimentally and in silico. Meanwhile, the effective hyperfine interaction vanishes at the clock transition, resulting in electron-nuclear decoupling and an absence of quantum information leakage to the nuclear bath, providing opportunities to characterize other decoherence sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Effective electric field: Quantifying the sensitivity of searches for new -odd physics with EuCl 3 ∙ 6H 2 O

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Noncentrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose interactions violate the discrete parity and time-reversal symmetries. One example is the cosmic axion spin precession experiment (CASPEr), which can be sensitive to the defining interaction of the quantum chromodynamics (QCD) axion dark matter with gluons in atomic nuclei. The effective electric field is the parameter that quantifies the sensitivity of such experiments to new physics. We describe the theoretical approach to calculating the effective electric field for noncentrosymmetric sites in ionic insulating solids. We consider the specific example of the crystal, which is a particularly promising material. The optimistic estimate of the effective electric field for the isotope in this crystal is . The calculation uncertainty is estimated to be two orders of magnitude, dominated by the evaluation of the europium nuclear Schiff moment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The design, implementation, and performance of the LZ calibration systems

LUX-ZEPLIN (LZ) is a tonne-scale experiment searching for direct dark matter interactions and other rare events. It is located at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, USA. The core of the LZ detector is a dual-phase xenon time projection chamber (TPC), designed with the primary goal of detecting Weakly Interacting Massive Particles (WIMPs) via their induced low energy nuclear recoils. Surrounding the TPC, two veto detectors immersed in an ultra-pure water tank enable reducing background events to enhance the discovery potential. Intricate calibration systems are purposely designed to precisely understand the responses of these three detector volumes to various types of particle interactions and to demonstrate LZ's ability to discriminate between signals and backgrounds. In this paper, we present a comprehensive discussion of the key features, requirements, and performance of the LZ calibration systems, which play a crucial role in enabling LZ's WIMP-search and its broad science program. The thorough description of these calibration systems, with an emphasis on their novel aspects, is valuable for future calibration efforts in direct dark matter and other rare-event search experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Recent advances in chiral EFT based nuclear forces and their applications

During the past two decades, chiral effective field theory has evolved into a powerful tool to derive nuclear forces from first principles. Nearly all two-nucleon interactions have been worked out up to sixth order of chiral perturbation theory, while, with few exceptions, three-nucleon forces, which play a subtle, but crucial role in microscopic nuclear structure calculations, have been derived up to fifth order. We review the current status of these forces as well as their applications in nuclear many-body systems. While the ab initio description of light nuclei is generally very successful, we point out and analyze problems encountered with medium-mass nuclei. We also survey the construction of equations of state for symmetric nuclear matter and neutron-rich matter based on chiral forces. A focal point is the symmetry energy and its impact on neutron skins and systems of astrophysical relevance. The physics of neutron-rich systems, from nuclei to compact stars, is essentially determined by the density dependence of the symmetry energy. Here, we review the status of predictions in comparison with latest empirical constraints, with particular attention to those extracted from parity-violating electron scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Ab initio calculations of monopole sum rules: From finite nuclei to infinite nuclear matter

We compute moments of the isoscalar monopole response of 𝑁 = 𝑍 closed-shell nuclei based on chiral nucleon-nucleon plus three-nucleon interactions. We employ the random-phase approximation (RPA) and two ab initio many-body approaches, the in-medium similarity renormalization group (IMSRG) and coupled-cluster theory (CC). In the IMSRG framework, the moments are obtained as ground-state expectation values, whereas in the CC approach, they are evaluated through excited-state calculations. We find good agreement between the IMSRG and CC results across all nuclei studied. RPA provides a reasonable approximation to the correlated methods if the interaction is soft. From the calculated moments, we extract average energies of the monopole response, compute finite-nucleus incompressibilities, and estimate the incompressibility of symmetric nuclear matter by a fit to a leptodermous expansion. Our extrapolated values are lower than those obtained in nuclear-matter calculations with the same interactions, but the values are consistent with phenomenological ranges.

Bonaiti, Francesca [Michigan State Univ., East Lan↗
DOE OSTI2023

Auxiliary field diffusion Monte Carlo calculations of magnetic moments of light nuclei with chiral effective field theory interactions

We calculate the magnetic moments of light nuclei $( A < 20 )$ using the auxiliary field diffusion Monte Carlo method and local two- and three-nucleon forces with electromagnetic currents from chiral effective field theory. For all nuclei under consideration, we also calculate the ground-state energies and charge radii. We generally find a good agreement with experimental values for all of these observables. For the electromagnetic currents, we explore the impact of employing two different power counting schemes, and study theoretical uncertainties stemming from the truncation of the chiral expansion order by order for select nuclei within these two approaches. In conclusion, we find that it is crucial to employ consistent power counting schemes for interactions and currents to achieve a systematic order-by-order convergence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Probing Nuclear Gluons with Heavy Flavor Production at EIC

The nuclear modifications of the parton densities in different regions of x (EMC effect, antishadowing, shadowing) reveal aspects of the fundamental QCD substructure of nucleon interactions in the nucleus. Here, we study the feasibility of measuring nuclear gluon densities at large x using open heavy flavor production (charm, beauty) in DIS at EIC. This in- cludes (a) charm production rates and kinematic dependences; (b) charm reconstruction at large x B using exclusive and inclusive modes, enabled by particle identification and vertex detection; (c) impact of inclusive charm data on nuclear gluon density.

EMC effect↗
DOE OSTI2025

A simple and highly efficient protocol for 13 C-labeling of plant cell wall for structural and quantitative analyses via solid-state nuclear magnetic resonance

Plant cell walls are made of a complex network of interacting polymers that play a critical role in plant development and responses to environmental changes. Thus, improving plant biomass and fitness requires the elucidation of the structural organization of plant cell walls in their native environment. The 13 C-based multi-dimensional solid-state nuclear magnetic resonance (ssNMR) has been instrumental in revealing the structural information of plant cell walls through 2D and 3D correlation spectral analyses. However, the requirement of enriching plants with 13 C limits the applicability of this method. To our knowledge, there is only a very limited set of methods currently available that achieve high levels of 13 C-labeling of plant materials using 13 CO 2 , and most of them require large amounts of 13 CO 2 in larger growth chambers. In this study, a simplified protocol for 13C-labeling of plant materials is introduced that allows ca 60% labeling of the cell walls, as quantified by comparison with commercially labeled samples. This level of 13 C-enrichment is sufficient for all conventional 2D and 3D correlation ssNMR experiments for detailed analysis of plant cell wall structure. The protocol is based on a convenient and easy setup to supply both 13 C-labeled glucose and 13 CO 2 using a vacuum-desiccator. The protocol does not require large amounts of 13 CO 2 . This study shows that our 13 C-labeling of plant materials can make the accessibility to ssNMR technique easy and affordable. The derived high-resolution 2D and 3D correlation spectra are used to extract structural information of plant cell walls. This helps to better understand the influence of polysaccharide-polysaccharide interaction on plant performance and allows for a more precise parametrization of plant cell wall models.

09 BIOMASS FUELS↗
DOE OSTI2021

Electric dipole moments of three-nucleon systems in the pionless effective field theory

We calculate the electric dipole moments (EDMs) of three-nucleon systems at leading order in pionless effective field theory. The one-body contributions that arise from permanent proton and neutron EDMs and the two-body contributions that arise from charge-parity-odd nucleon-nucleon interactions are taken into account. Neglecting the Coulomb interaction, we consider the triton and 3 He, and also investigate them in the Wigner-SU(4) symmetric limit. We also calculate the electric dipole form factor and find numerically that the momentum dependence of the electric dipole form factor in the Wigner limit is, up to an overall constant (and numerical accuracy), the same as the momentum dependence of the charge form factor. Finally, we study the cutoff dependence of these observables and find that they are properly renormalized.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Large- N c analysis of two-nucleon neutrinoless double-β decay and charge-independence-breaking contact terms

The interpretation of experiments that search for neutrinoless double- β decay relies on input from nuclear theory. Cirigliano et al. [Phys. Rev. Lett. 120, 202001 (2018)] recently showed that, for the light Majorana exchange formalism, effective field theory calculations require a nn → ppe - e - contact term at leading order. They estimated the size of this contribution by relating it to measured charge-independence-breaking (CIB) nucleon-nucleon interactions and making an assumption about the relative sizes of CIB operators. We show that the assumptions underlying this approximation are justified in the limit of the number of colors, N c , being large. Finally, we also obtain a large-N c hierarchy among CIB nucleon-nucleon interactions that is in agreement with phenomenological results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Elastic proton scattering off nonzero spin nuclei

In recent years, we constructed a microscopic optical potential (OP) for elastic nucleon-nucleus ( NA ) scattering using modern approaches based on chiral theories for the nucleon-nucleon ( NN ) interaction. The OP was derived at first order of the spectator expansion in Watson multiple scattering theory and its final expression was a folding integral between the NN t matrix and the nuclear density of the target. Two- and three-body forces are consistently included both in the target and in the projectile description. The purpose of this work is to apply our microscopic OP to nuclei characterized by a ground state of spin-parity quantum numbers J π ≠ 0 + . We extended our formalism to include the spin of the target nucleus. The full amplitudes of the NN reaction matrix are retained in the calculations starting from two- and three-body chiral forces. The microscopic OP can be applied in the energy range 100 ≤ E ≤ 350 MeV. Finally, we show a remarkable agreement with experimental data for the available observables and, simultaneously, provide reliable estimates for the theoretical uncertainties. This work paves the way toward a full microscopic approach to inelastic NA scattering, showing that the derivation of optical potentials between states with J π ≠ 0 + is completely under control.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Low-threshold response of a scintillating xenon bubble chamber to nuclear and electronic recoils

A device filled with pure xenon first demonstrated the ability to operate simultaneously as a bubble chamber and scintillation detector in 2017. Initial results from data taken at thermodynamic thresholds down to ∼4 keV showed sensitivity to ∼20 keV nuclear recoils with no observable bubble nucleation by 𝛾-ray interactions. Here, this paper presents results from further operation of the same device at thermodynamic thresholds as low as 0.50 keV, hardware limited. The bubble chamber has now been shown to have sensitivity to ∼1 keV nuclear recoils while remaining insensitive to bubble nucleation by 𝛾-rays. A data-driven calibration of the chamber’s nuclear recoil nucleation response, as a function of nuclear recoil energy and thermodynamic state, is presented. Stringent upper limits are established for the probability of bubble nucleation by 𝛾-ray-induced Auger cascades, with a limit of <1.1 ×10 −6 set at 0.50 keV, the lowest thermodynamic threshold explored.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Nuclear-Electronic Orbital Ehrenfest Dynamics

The recently developed real-time nuclear-electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically pro- tons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei, preventing a complete de- scription of the coupled nuclear-electronic dynamics and spectroscopy. In this work, we describe the dynamical interaction between the other nuclei and the electron-proton subsystem with the mixed quantum-classical Ehrenfest dynamics method. The NEO- Ehrenfest approach propagates the electrons and quantum protons in a time-dependent variational framework, while the remaining nuclei move classically on the correspond- ing average electron-proton vibronic surface. This approach includes the non-Born- Oppenheimer eects between the electrons and quantum protons with RT-NEO and between the classical nuclei and the electron-proton subsystem with Ehrenfest dynam- ics. Spectral features for vibrational modes involving both quantum and classical nuclei are resolved from the time-dependent dipole moments. Moreover, nuclear quantum ef- fects are included directly in nonadiabatic dynamics simulations. The excited state intramolecular proton transfer in the o-hydroxybenzaldehyde molecule is shown to be faster and to exhibit a larger kinetic isotope eect with NEO-Ehrenfest compared to classical Ehrenfest dynamics. This work shows that the NEO-Ehrenfest method is a powerful tool to study dynamical processes with coupled electronic and nuclear degrees of freedom.

Zhao, Luning↗