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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

From closed shells to open shells: Coupled-cluster calculations of atomic nuclei

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segrè chart. While coupled-cluster computations are especially efficient at shell closures, extensions have been developed to tackle open-shell nuclei, by exploiting the equation-of-motion method or by expanding the coupled-cluster wave function on top of a symmetry-breaking (either deformed or superfluid) reference state. In this study, we provide a comprehensive comparison of these different formulations applied to the calcium and nickel isotopes using nuclear two-and three-body interactions from chiral effective field theory. Here, based on ground-state energies, two-neutron separation energies, and two-neutron shell gaps, different coupled-cluster computations—based on symmetry-broken reference states and equationof-motion techniques— offer consistent descriptions of bulk properties across medium-mass isotopic chains.

Marino, Francesco [Johannes Gutenberg-Universität ↗
NASA NTRS2019

PSR J0030+0451 Mass and Radius from NICER Data and Implications for the Properties of Neutron Star Matter

Neutron stars are not only of astrophysical interest, but are also of great interest to nuclear physicists because their attributes can be used to determine the properties of the dense matter in their cores. One of the most informative approaches for determining the equation of state (EoS) of this dense matter is to measure both a star’s equatorial circumferential radius Re and its gravitational mass M. Here we report estimates of the mass and radius of the isolated 205.53 Hz millisecond pulsar PSRJ0030+0451 obtained using a Bayesian inference approach to analyze its energy-dependent thermal X-ray waveform, which was observed using the Neutron Star Interior Composition Explorer (NICER). This approach is thought to be less subject to systematic errors than other approaches for estimating neutron star radii. We explored a variety of emission patterns on the stellar surface. Our best-fit model has three oval, uniform-temperature emitting spots and provides an excellent description of the pulse waveform observed using NICER. The radius and mass estimates given by this model are Re = 13.02+1.24-1.06 km andM = 1.44+0.15-0.14 Mmoon (68%). The independent analysis reported in the companion paper by Riley et al. explores different emitting spot models, but finds spot shapes and locations and estimates of Re and M that are consistent with those found in this work. We show that our measurements of Re and M for PSRJ0030+0451 improve the astrophysical constraints on the EoS of cold, catalyzed matter above nuclear saturation density.

M C Miller↗
DOE OSTI2021

Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels

We report artificial neural networks (ANNs) have become important in quantum chemistry. Herein, applications to nuclear quantum effects, such as zero-point energy, vibrationally excited states, and hydrogen tunneling, are explored. ANNs are used to solve the time-independent Schrödinger equation for single- and double-well potentials representing hydrogen-bonded molecular systems capable of proton transfer. ANN mappings are trained to predict the lowest five proton vibrational energies, wave functions, and densities from the proton potentials and to predict the excited state proton vibrational energies and densities from the proton ground state density. For the inverse problem, ANN mappings are trained to predict the proton potential from the proton vibrational energy levels or the proton ground state density. This latter mapping is theoretically justified by the first Hohenberg-Kohn theorem establishing a one-to-one correspondence between the external potential and the ground state density. ANNs for two- and three-dimensional systems are also presented to illustrate the straightforward extension to higher dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

QLBT: a linear Boltzmann transport model for heavy quarks in a quark-gluon plasma of quasi-particles

Abstract We develop a new heavy quark transport model, QLBT, to simulate the dynamical propagation of heavy quarks inside the quark-gluon plasma (QGP) created in relativistic heavy-ion collisions. Our QLBT model is based on the linear Boltzmann transport (LBT) model with the ideal QGP replaced by a collection of quasi-particles to account for the non-perturbative interactions among quarks and gluons of the hot QGP. The thermal masses of quasi-particles are fitted to the equation of state from lattice QCD simulations using the Bayesian statistical analysis method. Combining QLBT with our advanced hybrid fragmentation-coalescence hadronization approach, we calculate the nuclear modification factor $$R_\mathrm {AA}$$ R AA and the elliptic flow $$v_2$$ v 2 of D mesons at the Relativistic Heavy-Ion Collider and the Large Hadron Collider. By comparing our QLBT calculation to the experimental data on the D meson $$R_\mathrm {AA}$$ R AA and $$v_2$$ v 2 , we extract the heavy quark transport parameter $$\hat{q}$$ q ^ and diffusion coefficient $$D_\mathrm {s}$$ D s in the temperature range of $$1-4~T_\mathrm {c}$$ 1 - 4 T c , and compare them with the lattice QCD results and other phenomenological studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Quantum Monte Carlo calculations in configuration space with three-nucleon forces

Neutron matter, through its connection to neutron stars as well as systems like cold atom gases, is one of the most interesting yet computationally accessible systems in nuclear physics. The Configuration-Interaction Monte Carlo (CIMC) method is a stochastic many-body technique allowing to tackle strongly coupled systems. In contrast to other Quantum Monte Carlo methods employed in nuclear physics, the CIMC method can be formulated directly in momentum space allowing for an efficient use of non-local interactions. In this work we extend CIMC method to include three-nucleon interactions through the normal-ordered two-body approximation. Here, we present results for the equation of state of neutron matter in line with other many-body calculations that employ low resolution chiral interactions, and provide predictions for the momentum distribution and the static structure factor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Enhancement of PyARC for Westinghouse Electric Company’s Lead Fast Reactor Design and Modeling (Final TCF Report)

Westinghouse Electric Company is a nuclear reactor vendor headquartered in the U.S. that is developing advanced reactor technology for the U.S. and global markets. Westinghouse has been relying on the neutronics Argonne Reactor Codes (ARC) executed through the NEAMS Workbench and its PyARC module that are developed under the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Reactor Technology (ART) – Fast Reactor programs. Through this user experience, Westinghouse identified several enhancements that would benefit the ARC codes’ usability by the US industry and therefore its commercialization potential. The enhancements were proposed to deliver both improvements in workflow and analysis capabilities to better support effective fast reactor core design and analysis to the nuclear industry. The PyARC workflow was extended in this project by integrating non-neutronic ARC codes DASSH and NUBOW-3D. The Ducted Assembly Steady-State Heat equation (DASSH) code is developed at ANL to perform steady-state thermal hydraulic sub-channel analysis in liquid metal fast reactor assemblies to determine optimized coolant flow and temperature distributions, which in this project was updated and validated for lead fast reactor (LFR) applications. The interface between REBUS and NUBOW-3D were improved in this project to assess the impact of the core restraint design and thermal induced expansion effects on the reactivity of the core, and to model the deformations of the fuel assemblies induced by temperature and irradiation. Finally, the ARC models that were extensively verified and validated through various SFR-based modeling benchmarks are extended in this project through code-to-code comparison on relevant LFR-specific neutronics benchmarks against Monte-Carlo neutronic solutions. Overall, this work enables verification of the capability of the ARC codes for a wide range of Generation-IV reactor designs. The outcome of this project is the release of a comprehensive modeling toolkit of validated, robust and efficient codes, as well as their user interface, that enables industry to perform a wide range of fast reactor analyses for design and licensing of their concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Complex paths around the sign problem

The Monte Carlo evaluation of path integrals is one of a few general purpose methods to approach strongly coupled systems. It is used in all branches of physics, from QCD and nuclear physics to the correlated electron systems. However, many systems of great importance (dense matter inside neutron stars, the repulsive Hubbard model away from half filling, and dynamical and nonequilibrium observables) are not amenable to the Monte Carlo method as it currently stands due to the so-called sign problem. Here, a new set of ideas recently developed to tackle the sign problem based on the complexification of field space and the Picard-Lefshetz theory accompanying it is reviewed. The mathematical ideas underpinning this approach, as well as the algorithms developed thus far, are described together with nontrivial examples where the method has already been proved successful. Directions of future work, including the burgeoning use of machine learning techniques, are delineated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Distribution function of nuclei from $\mathcal{e}^±$ scattering in the presence of a strong primordial magnetic field

The amplitude of the primordial magnetic field (PMF) is constrained from observational limits on primordial nuclear abundances. Within this constraint, it is possible that nuclear motion is regulated by Coulomb scattering with electrons and positrons (e ± s), while e ± s are affected by a PMF rather than collisions. For example, at a temperature of 10 9 K, thermal nuclei typically experience ~ 10 21 scatterings per second that are dominated by very small angle scattering leading to minuscule changes in the nuclear kinetic energy of order $\mathcal{O}$(1) eV. In this paper the upper limit on the effects of a possible discretization of the e ± momenta by the PMF on the nuclear momentum distribution is estimated under the extreme assumptions that the momentum of the e ± is relaxed before and after Coulomb scattering to Landau levels, and that during Coulomb scattering the PMF is neglected. This assumption explicitly breaks the time reversal invariance of Coulomb scattering, and the Maxwell-Boltzmann distribution is not a trivial steady state solution of the Boltzmann equation under these assumptions. Here we numerically evaluate the collision terms in the Boltzmann equation, and show that the introduction of a special direction in the e ± distribution by the PMF generates no directional dependence of the collisional destruction term of nuclei. Large anisotropies in the nuclear distribution function are then constrained from big bang nucleosynthesis. Ultimately, we conclude that a PMF does not significantly affect the isotropy or big bang nucleosynthesis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Role of momentum in the generator-coordinate method applied to barrier penetration

Nuclear fission at barrier-top energies is conventionally modeled by a one-dimensional Schrödinger equation applied to internal fission channels, but that treatment is hard to justify in the configuration-interaction approach to nuclear Hamiltonians. Here we show that inclusion of states of finite momentum by the generator coordinate method (GCM) considerably extends the range of energies at which GCM-based Hamiltonians could reproduce the Schrödinger treatment. Furthermore, the transmission probabilities for crossing the barrier are calculated by a discrete version of Kohn's variational method, which may also be useful for other systems of interacting fermions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1971

Dynamic Nuclear Polarization in Samarium Doped Lanthanum Magnesium Nitrate

The dynamic nuclear polarization of hydrogen nuclei by the solid effect in single crystals of samarium doped lanthanum magnesium nitrate (Sm:LMN) was studied theoretically and experimentally. The equations of evolution governing the dynamic nuclear polarization by the solid effect were derived in detail using the spin temperature theory and the complete expression for the steady state enhancement of the nuclear polarization was calculated. Experimental enhancements of the proton polarization were obtained for eight crystals at 9.2 GHz and liquid helium temperatures. The samarium concentration ranged from 0.1 percent to 1.1 percent as determined by X-ray fluorescence. A peak enhancement of 181 was measured for a 1.1 percent Sm:LMN crystal at 3.0 K. The maximum enhancements extrapolated with the theory using the experimental data for peak enhancement versus microwave power and correcting for leakage, agree with the ideal enhancement (240 in this experiment) within experimental error for three of the crystals.

Byvik, C. E.↗
DOE OSTI2023

Tabulated equations of state from models informed by chiral effective field theory

Abstract We construct four equation of state (EoS) tables, tabulated over a range of temperatures, densities, and charge fractions, relevant for neutron star applications such as simulations of neutron star mergers. The EoS are computed from a relativistic mean-field theory constrained by the pure neutron matter EoS from chiral effective field theory, inferred properties of isospin-symmetric nuclear matter, and astrophysical observations of neutron star structure. To model nuclear matter at low densities, we attach an EoS that models inhomogeneous nuclear matter at arbitrary temperatures and charge fractions. The four EoS tables we develop are available from the CompOSE EoS repository https://compose.obspm.fr/eos/297 and gitlab.com/ahaber/qmc-rmf-tables .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Chiral three-nucleon force and continuum for dripline nuclei and beyond

Three-nucleon force and continuum play important roles in reproducing the properties of atomic nuclei around driplines. Therefore it is valuable to build up a theoretical framework where both effects can be taken into account to solve the nuclear Schrödinger equation. To this end, in this letter, we have expressed the chiral three-nucleon force within the continuum Berggren representation, so that bound, resonant and continuum states can be treated on an equal footing in the complex-momentum space. To reduce the model dimension and computational cost, the three-nucleon force is truncated at the normal-ordered two-body level and limited in the sd-shell model space, with the residual three-body term being neglected. We choose neutron-rich oxygen isotopes as the test ground because they have been well studied experimentally, with the neutron dripline determined. The calculations have been carried out within the Gamow shell model. The quality of our results in reproducing the properties of oxygen isotopes around the neutron dripline shows the relevance of the interplay between three-nucleon force and the coupling to continuum states. We also analyze the role played by the chiral three-nucleon force, by dissecting the contributions of the 2π exchange, 1π exchange and contact terms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Construction of a Code Verification Matrix for Heat Conduction With Finite Element Code Applications

When establishing the pedigree of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model. During this process, numerical results on various meshes are systematically compared to a reference analytic solution. The selection of analytic solutions can be a laborious process, as it is difficult to establish adequate code confidence without performing redundant work. In this report we address this issue by applying a physics-based process that establishes a set of reference problems. In this process, code simulation options are categorized and systematically tested, which ensures that gaps in testing are easily identified and addressed. The resulting problems are primarily intended for code verification analysis but may also be useful for comparison to other simulation codes, troubleshooting activities, or training exercises. The process is used to select fifteen code verification problems relevant for the one-dimensional steady-state heat conduction equation. These problems are applicable to a wide variety of simulation tools, but, in this work, a demonstration is performed using the finite element-based nuclear fuel performance code BISON. Convergence to the analytic solution at the theoretical rate is quantified for a selection of the problems, which establishes a baseline pedigree for the code. Not only can this standard set of conduction solutions be used for verification of other codes, but also the physics-based process for selecting problems can be utilized to quantify and expand testing for any simulation tool.

42 ENGINEERING↗
DOE OSTI2025

Renormalization-group approach to Kohn-Luttinger superconductivity: Amplification of the pairing gap from ℓ 4 to ℓ

Here, we revisit the renormalization group (RG) analysis of the Kohn-Luttinger (KL) mechanism for superconductivity. The KL mechanism leads to superconductivity in a system with a repulsive bare interaction. The key ingredient is the screening effect that renders the induced interaction attractive in channels with nonzero angular momentum ℓ ≠ 0, thereby triggering the Bardeen-Cooper-Schrieffer (BCS) instability. According to the original argument, the resulting gap is exponentially small, with its exponent scaling as −ℓ 4 . However, the KL mechanism was originally formulated within perturbation theory, where the series is known to converge poorly in certain cases—most notably, for the 𝑝-wave paring gap induced by a repulsive 𝑠-wave contact interaction. This poor convergence may be attributed to a divergent integrand in a specific class of diagrams containing both the BCS logarithm and the Kohn anomaly, suggesting that one must resum the Kohn anomaly contributions separately from the BCS logarithm. In this work, we incorporate the Kohn anomaly contribution into the 𝛽 function of the RG equation governing the BCS instability near the Fermi surface. Our solution shows that the KL gap exponent is then proportional to −ℓ, indicating a significant enhancement of the KL mechanism beyond the previously known result. To illustrate this, we study the spin-triplet 𝑝-wave pairing gap arising from a repulsive 𝑠-wave contact interaction and compare our RG-based results with those obtained from the Bethe-Salpeter equation in perturbation theory.

nuclear matter in neutron stars↗
DOE OSTI2020

Spin-polarized Neutron Matter, the Maximum Mass of Neutron Stars, and GW170817

In this work, we investigate how a phase transition from neutron-star matter to spin-polarized neutron matter affects the equation of state and mass–radius relation of neutron stars. While general extension schemes for the equation of state allow for high pressures inside neutron stars, we find that a phase transition to spin-polarized neutron matter excludes extreme regimes. Hence, such a transition limits the maximum mass of neutron stars that lie below 2.6–2.9 M ⊙ , depending on the microscopic nuclear forces used, while significantly larger masses could be reached without these constraints. Furthermore, these limits are in good agreement with recent constraints extracted from the neutron-star merger GW170817 and its electromagnetic counterpart. Assuming the description in terms of spin-polarized neutron matter to be valid in the center of neutron stars, we find that stars with a large spin-polarized domain in their core are ruled out by GW170817.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Universal reduced basis for the calibration of covariant energy density functionals

The reduced basis method is used to construct a “universal” basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to the successful development of a reduced basis emulator for the nonrelativistic Schrödinger equation, the Dirac equation adds an extra layer of complexity due to the existence of negative energy states, which complicates building an efficient reduced basis. However, once this problem is mitigated, the resulting reduced basis is able to accurately and efficiently reproduce the high-fidelity model at a fraction of the computational cost. We are confident that the resulting reduced basis will serve as a foundational element in developing rapid and accurate emulators. In turn, these emulators will play a critical role in the Bayesian optimization of covariant energy density functionals.

Bayesian methods↗
NASA NTRS1979

Simplified model of a volumetric direct nuclear pumped He-3-Ar laser

A physical model for the volumetric nuclear pumped He-3-Ar laser is described and the source terms arising from the He-3(n, p)H-3 reaction as well as the rate equations are given. Steady state solutions are derived for the densities of the species vs the fraction of argon. The dominant pumping mechanism is found to be collisional radiative recombination of the argon atomic ions and subsequent cascading into the upper laser level. The reactions following recombination are described and an expression is derived for the difference in densities of the argon 3d and 4p levels. Comparison with experiments shows good agreement.

Harries, W. L.↗