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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Symmetry breaking in an extended O(2) model

Motivated by attempts to quantum simulate lattice models with continuous Abelian symmetries using discrete approximations, we study an extended-O(2) model in two dimensions that differs from the ordinary O(2) model by the addition of an explicit symmetry breaking term − h q cos ( q φ ) . Its coupling h q allows to smoothly interpolate between the O(2) model ( h q = 0 ) and a q -state clock model ( h q → ∞ ). In the latter case, a q -state clock model can also be defined for noninteger values of q . Thus, such a limit can also be considered as an analytic continuation of an ordinary q -state clock model to noninteger q . In previous work, we established the phase diagram for noninteger q in the infinite coupling limit ( h q → ∞ ). We showed that there is a second-order phase transition at low temperature and a crossover at high temperature. In this work, we seek to establish the phase diagram at finite values of the coupling using Monte Carlo and tensor methods. We show that for noninteger q , the second-order phase transition at low temperature and crossover at high temperature persist to finite coupling. For integer q = 2 , 3, 4, we know there is a second-order phase transition at infinite coupling (i.e. the well-known clock models). At finite coupling, we find that the critical exponents for q = 3 , 4 vary with the coupling, and for q = 4 the transition may turn into a Berezinskii-Kosterlitz-Thouless transition at small coupling. We comment on the similarities and differences of the phase diagrams with those of quantum simulators of the Abelian-Higgs model based on ladder-shaped arrays of Rydberg atoms. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2021

Section 110 Documentation of a Douglas AD-2 Skyraider Crash Site, Area 1, Nevada National Security Site, Nye County, Nevada

The National Nuclear Security Administration, Nevada Field Office has undertaken a Section 110 current condition assessment of the unanticipated discovery of an aviation crash site in Nye County, Nevada. Because no undertaking is planned, an area of potential effect (APE) was not defined. A study area of 0.55 acres was established to delineate the general extent of the debris scatter and establish a boundary for the cultural resource documentation of the site by Desert Research Institute (DRI). The Douglas AD-2 Skyraider drone crash site (26NY17011) is recommended eligible for the National Register of Historic Places (NRHP) under Significance Criterion A, as a physical remnant of Project 5.1 “Atomic Weapons Effects on AD Type Aircraft in Flight,” one of the series of military effects studies conducted as part of Shot Simon during Operation Upshot-Knothole in 1953. Furthermore, the site is eligible under Criterion D because closer examination of the debris could address research questions concerning the Type 1 Remote Control Equipment developed by the Naval Air Experimental Station that was onboard to remotely pilot the aircraft.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Advancements in NEAMS Tool Capabilities for Multiphysics Simulation of Fast Reactor Core Bowing and Identification of Validation Test Data

Under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves Multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. This report summarizes recent progress on developing a multiphysics, MOOSE-based workflow to predict core bowing and associated reactivity feedback. Last year, thermal fluids and mechanics were coupled on a multi-assembly benchmark problem based on ABR-1000 design. This year, the reactor physics code Griffin was assessed for readiness of core bowing calculations. Preliminary integration of Griffin’s ring-heterogeneous model with thermal fluids and thermal mechanics solvers was performed. Specifically, thermal-mechanics and reactor physics were coupled for single- and multi-assembly problems, and reactor physics and subchannel methods were coupled for a single assembly model. Finally, the workflow of all three physics was preliminarily demonstrated on a single assembly model. Caveats and future development needed have been identified. To supplement the multiphysics demonstration, verification and assessment efforts of thermos-mechanical capabilities for modeling thermo-mechanical core bowing behavior were continued by analyzing IAEA Verification Problem 5 which includes radiation swelling and creep. Additionally, a small core reactor physics benchmark defined by Japan Atomic Energy Agency (JAEA) was performed to assess neutronics models for estimating reactivity feedback. Finally, Fast Flux Test Facility (FFTF) validation test data for core bowing phenomena has been identified and summarized, with a recommended path forward for validation once this capability is mature.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Neural network representation of electronic structure from ab initio molecular dynamics

Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. Here we introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline materials. This predictive representation of ab initio electronic structure, combined with machine-learning boosted molecular dynamics, enables efficient and accurate electronic evolution and sampling. When it is applied to a one-dimension charge-density wave material, carbyne, we are able to compute the spectral function and optical conductivity in the canonical ensemble. The spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born–Oppenheimer limit. The availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties, paving the way to previously inaccessible or challenging avenues in materials modeling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Frequency reproducibility of solid-state thorium-229 nuclear clocks

Solid-state thorium-229 ( 229 Th) nuclear clocks are set to provide new opportunities for precision metrology and fundamental physics. Taking advantage of inherent low sensitivity of a nuclear transition to its environment, orders of magnitude more emitters can be hosted in a solid-state crystal compared with current optical lattice atomic clocks. Furthermore, solid-state systems needing only simple thermal control are key to the development of field-deployable compact clocks. Here we explore and characterize the frequency reproducibility of the 229 Th:CaF 2 nuclear clock transition, a key performance metric for all clocks. We measure the transition linewidth and centre frequency as a function of the doping concentration, temperature and time. We report the concentration-dependent inhomogeneous linewidth of the nuclear transition, limited by the intrinsic host crystal properties. We determine an optimal working temperature for the 229 Th:CaF 2 nuclear clock at 196(5) K, at which the first-order thermal sensitivity vanishes. This would enable in situ temperature co-sensing using different quadrupole-split lines, reducing the temperature-induced systematic shift below the 10 −18 fractional frequency uncertainty level. At 195 K, the reproducibility of the nuclear transition frequency is 220 Hz (fractionally 1.1 × 10 −13 ) for two differently doped 229 Th:CaF 2 crystals over 7 months. Furthermore, these results form the foundation for understanding, controlling and harnessing the coherent nuclear excitation of 229 Th in solid-state hosts and for their applications in constraining temporal variations of fundamental constants.

Atomic and molecular physics↗
DOE OSTI2023

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

$β$-delayed neutron emission studies of 137,138 I and 144,145 Cs performed with trapped ions

A detailed study of the β-delayed neutron emission properties of 137,138 I and 144,145 Cs has been performed by confining ions in the Beta-decay Paul Trap. The daughter ions following β decay emerge from the trapped-ion cloud with negligible scattering allowing reconstruction of the recoil-ion energy from the time of flight. From this information, the neutron-emission branching ratios and neutron-energy spectra were deduced. The results for the 137 I and 144,145 Cs decays are in agreement with previous results performed using direct neutron-detection techniques. In the case of 138 I, a branching ratio of 6.18(50)% is obtained, yielding a value consistent with the more recent results, which are a factor of two larger than measurements made prior to 1978.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Ab initio calculation of the β-decay spectrum of 6 He

Here, we calculate the β spectrum in the decay of 6 He using quantum Monte Carlo methods with nuclear interactions derived from chiral effective field theory and consistent weak vector and axial currents. We work at second order in the multipole expansion, retaining terms suppressed by O(q 2 /m$^{2}_{π}$), where q denotes low-energy scales such as the reaction’s Q value or the electron energy, and m π is the pion mass. We go beyond the impulse approximation by including the effects of two-body vector and axial currents. We estimate the theoretical error on the spectrum by using four potential models in the Norfolk family of local two- and three-nucleon interactions, which have different cutoffs, fit two-nucleon data up to different energies, and use different observables to determine the couplings in the three-body force. We find the theoretical uncertainty on the β spectrum, normalized by the total rate, to be well below the permille level, and to receive contributions of comparable size from first- and second-order corrections in the multipole expansion. We consider corrections to the β decay spectrum induced by beyond-standard-model charged-current interactions in the standard model effective field theory, with and without sterile neutrinos, and discuss the sensitivity of the next generation of experiments to these interactions.

6 ≤ A ≤ 19↗
DOE OSTI2020

Origin of the multiphoton-regime harmonic-generation plateau structure

A physical interpretation is provided for the formation of the multiphoton-regime plateau feature in the spectra of nonlinear and correlated process of high-order harmonic generation (HHG) of two-active-electron atoms interacting with an intense linearly polarized laser field. While in the strong-field tunneling regime the plateau feature is well known to be due to rescattering effects of the freed electron, its counterpart in the multiphoton regime is due to atomic resonance effects involving both singly excited states and doubly excited states. Here, we propose a strategy to uncover which kind of these states are responsible for this phenomenon. By studying the sensitivity of HHG to the initial state in helium, in this work we show that this multiphoton-regime plateau structure mostly originates from singly excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Coherent Reaction between Molecular and Atomic Bose-Einstein Condensates: Integrable Model

Here, we solve a model that describes a stimulated conversion between ultracold bosonic atoms and molecules. The reaction is triggered by a linearly time-dependent transition throughout the Feshbach resonance. Our solution predicts a dependence, with a dynamic phase transition, of the reaction efficiency on the transition rate for both atoms-to-molecule pairing and molecular dissociation processes. We find that for the latter process with a linear energy dispersion of atomic modes, the emerging phase can have a thermalized energy distribution of noninteracting bosons with the temperature defined by the rate of the transition. This provides a simple interpretation of the phase transition in terms of the creation of equilibrium Bose-Einstein condensate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Dramatic relativistic effects on the ns dipole angular distribution asymmetry parameter, β ns , of heavy and superheavy elements

A theoretical study of the dipole photoelectron angular distribution asymmetry parameter, β, of the 6s, 5s and 4s subshells has been conducted for a range of closed-shell heavy, Hg (Z = 80), Rn (Z = 86), Ra (Z = 88) and superheavy, No (Z = 102), Cn (Z = 112), Og (Z = 118), Ubn (Z = 120) elements to understand the deviation of β from the nonrelativistic value of 2 owing to relativistic effects. It was found that the deviation, strongest in Cooper minimum regions, persists over all energy for all ns subshells, and the deviations increase with Z. Furthermore, three levels of relativistic calculations were performed in order to pinpoint the particular interactions responsible for the details of the behavior of the ns β's as functions of energy, n, and Z and, in addition to the effects of the (relativistic) spin–orbit interaction, interchannel coupling was found to be of crucial importance in the determination of the β parameter in most of the situations studied.

74 ATOMIC AND MOLECULAR PHYSICS↗