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Kyle Godbey

Publications and source records attributed to Kyle Godbey.

At least 19 recordsLinked to original sources

Bayesian Inference for Extracting Barrier Distributions from Fusion Excitation Functions

Barrier distributions encode rich information about the structure and dynamics of fusing nuclei, but extracting them from experimental fusion cross sections requires an estimate of the fusion excitation function's second derivative. In this work we approach the task of extracting barrier distributions with uncertainty estimates from sparse experimental measurements as a Bayesian inference problem. We introduce a method based on AutoBNN, an interpretable Bayesian machine learning framework, to provide a robust statistical approach for analyzing fusion excitation functions. Benchmarking against Gaussian process regression on simulated excitation functions that span a wide range of realistic experimental conditions, we find that AutoBNN more faithfully recovers the underlying barrier distribution and reports well-calibrated uncertainties. We then apply the AutoBNN method to four experimentally measured heavy-ion fusion reactions where it mitigates spurious above-barrier structure and constrains existing predictions. Alongside these results, we have developed a user-friendly software implementation of our method, facilitating its application to future heavy and light-ion fusion experiments.

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Emulating Density Functional Theory Calculations via Empirical Interpolation

Nuclear density functional theory (DFT) is a suitable tool for predicting nuclear ground-state and fission properties. Statistical uncertainty quantification is desirable to make those predictions reliable, especially for nuclei far from stability. However, the computational cost associated with describing deformed nuclei in DFT makes such uncertainty quantification a challenge. In many solvers, the main computational bottleneck is the transformation of the wavefunction-dependent operators from coordinate to configuration space. We explore the use of the empirical interpolation method (EIM) to speed up the coordinate-configuration transformations, effectively constructing DFT emulators for ground-state and fission properties. To train and test the emulator we vary the model parameters across their realistic posterior distribution. We consider both a simplified one-dimensional model, and realistic axially-deformed nuclei at the Hartree-Fock-Boguliubov (HFB) level. For realistic calculations, we consider sample nuclei from across the chart, from $A=60$ up to $A=254$, as well as a highly-deformed fission isomer. We construct one emulator for each case, and study the binding energy, quadrupole deformation, and excitation energy of the fission isomer. In all nuclei, for all observables considered, the EIM emulator agrees with the DFT value to the precision of the original DFT calculations, using as few as 100 HFB calculations to build the emulator. For a given nuclear ground state or isomer, the emulator is able to predict all observables simultaneously. The emulator provides an order-of-magnitude speedup over the original solver, making EIM a suitable emulation scheme for DFT, especially when high precision is desired as in model calibration and fission. Thus, the EIM helps make statistical uncertainty feasible, improving the reliability of future predictions.

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Angular and Kinetic Properties of Scission Neutrons within Time-dependent Density Functional Theory

Scission-neutron emission is investigated in $^{235}\mathrm{U}(\mathrm{n}_{\mathrm{th}},\mathrm{f})$, $^{239}\mathrm{Pu}(\mathrm{n}_{\mathrm{th}},\mathrm{f})$ and $^{252}\mathrm{Cf}(\mathrm{sf})$ within time-dependent density functional theory. Using a substantially larger simulation domain than in previous studies, the angular and energy distributions of emitted scission neutrons are extracted over a specific range of emission angles. At these angles, scission neutrons are absent below a threshold energy of roughly $1.5$--$2\,\mathrm{MeV}$, and instead contribute predominantly to the higher energy part of the prompt fission neutron spectrum. Combining the calculated scission-neutron spectrum with a Maxwellian model for the evaporated component, constrained by low-energy experimental data, reproduces the measured high-energy prompt-fission-neutron yield in both $^{239}\mathrm{Pu}(\mathrm{n}_{\mathrm{th}},\mathrm{f})$ and $^{252}\mathrm{Cf}(\mathrm{sf})$, whereas the evaporation-only model systematically underestimates it. This identifies a signature of scission neutrons already present in existing high-energy prompt fission neutron spectra and constitutes direct evidence for a non-negligible scission-neutron component in prompt fission neutron emission.

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Wavefunction-Based Emulation of Coupled-Channels Scattering with Non-Affinely Parametrized Interactions

Physics based emulators offer a fast and reliable replacement for an exact solution of the scattering problem in nuclear physics. Previous work developed a reduced-basis emulator for single-channel elastic scattering using an optical potential. Since many reactions of interest can be cast as a coupled-channel problem, the purpose of this work is to extend the RBM to a coupled-channel framework (CC-RBM). Although the framework derived is general, in this work we apply it to reactions where the Hamiltonian coupling term comes from assuming a rotational structure model for the target. From a set of training coupled-channel wavefunctions, we perform a singular value decomposition to obtain a reduced set of basis wavefunctions, and then solve the extended (Petrov-)Galerkin equations. In addition, the empirical interpolation method is used to expand the potentials. We apply the CC-RBM method to elastic and inelastic scattering of neutrons on 48Ca including a quadrupole coupling to populate the first 2+ state, and neutrons on 208Pb, including an octupole coupling to populate its first 3- state. We demonstrate that the CC-RBM calculated cross sections match those obtained using traditional finite-difference methods. We show that the CC-RBM results can reliably reproduce the nuclear scattering cross sections at different energy regimes. The computational accuracy versus time plots demonstrate that the CC-RBM method efficiently increases precision with increasing basis size. Most importantly, for the precisions required in reaction calculations (a percent on the cross section), we find the CC-RBM method offers roughly one and a half orders of magnitude gain in computational speed compared to the traditional coupled-channels solver. However, we also discuss how this scaling becomes less favorable, the larger the number of channels included in the coupled-channel set.

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Pair Transfer and Reaction Dynamics in $^{40,48}$Ca + $^{96}$Zr Collisions Below the Coulomb Barrier

Sub-barrier fusion reactions are ideal for probing the effects of pairing correlations on simultaneous neutron transfer. Previous calculations using the BCS approximation showed an enhancement of pair transfer, relative to treatments with no pairing, but failed to reproduce the observed enhancement factor between one- and two-neutron transfer probabilities. This work aims to microscopically investigate the dynamics of $^{40,48}$Ca + $^{96}$Zr head-on collisions below the Coulomb barrier, focusing on the role of pairing correlations in neutron transfer. We employ time-dependent energy density functional theory extended to superfluid systems, TDSLDA. Transfer probabilities, including contributions to specific $K$-angular momentum projections, are extracted using projection operators and compared to results from calculations without pairing. Our calculations show that pairing is correlated to the dynamic deformability of the nucleus, which influences mean neutron transfer in sub-barrier reactions. We also show that TDSLDA reproduces the experimentally observed enhancement factor by significantly increasing the probability of transferring a neutron pair in the $K = 0$ spin channel. These results confirm the strong influence of pairing and structure on sub-barrier multi-nucleon transfer, and demonstrate that TDSLDA provides a reliable microscopic framework for describing the interplay between nuclear superfluidity and reaction dynamics.

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Finite-range pairing in nuclear density functional theory

Pairing correlations are ubiquitous in low-energy states of atomic nuclei. To incorporate them within nuclear density functional theory, often used for global computations of nuclear properties, pairing functionals that generate nucleonic pair densities and pairing fields are introduced. Many pairing functionals currently used can be traced back to zero-range nucleon-nucleon interactions. Unfortunately, such functionals are plagued by deficiencies that become apparent in large model spaces that contain unbound single-particle (continuum) states. In particular, the underlying computational schemes diverge as the single-particle space increases, and the results depend on how marginally occupied states are incorporated. These problems become more pronounced for pairing functionals that contain gradient-density dependence, such as in the Fayans functional. To remedy this, finite-range pairing functionals are introduced. In this study, this is done by folding the pair density with Gaussians. We show that a folding radius of about 1\,fm offers the best compromise between quality and stability, and substantially reduces the pathological behavior in different numerical applications.

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Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent A-body Schr\"odinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in $^4$He and $^{16}$O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in $^{16}$O and $^{24}$O. This method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

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The mass of $^{101}$Sn and Bayesian extrapolations to the proton drip line

The favorable energy configurations of nuclei at magic numbers of ${N}$ neutrons and ${Z}$ protons are fundamental for understanding the evolution of nuclear structure. The ${Z=50}$ (tin) isotopic chain is a frontier for such studies, with particular interest at and around the doubly-magic \textsuperscript{100}Sn isotope, for which the mass is a topic of debate. Precise mass values for neutron-deficient isotopes provide necessary anchor points for mass models to test extrapolations near the proton drip line, where experimental studies remain out of reach. In this work, we report the first Penning trap mass measurement of \textsuperscript{101}Sn. The determined mass excess of $-59\,889.89(96)$~keV for \textsuperscript{101}Sn represents a factor of 300 improvement over the current precision and indicates that \textsuperscript{101}Sn is less bound than previously thought. Mass predictions from a recently developed Bayesian model combination (BMC) framework employing statistical machine learning and nuclear masses computed within seven global models based on nuclear Density Functional Theory (DFT) agree within 1$\sigma$ with experimental masses from the $48 \le Z \le 52$ isotopic chains. The framework's resilience to new mass data gave confidence in the extrapolation of tin masses down to $N=46$. Our calculations suggest that \textsuperscript{96}Sn is a two-proton drip line nucleus and predict a mass excess of $-58\,090(800)$~keV for $^{100}$Sn, showing a preference within 1$\sigma$ for the mass of \textsuperscript{100}Sn derived from the $\beta$-delayed $Q$-value measured at GSI.

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Nuclear Beavers

Nuclear physics is a very abstract field with little accessibility for wider audiences, and yet it is a field of physics with far reaching implications for everyday life. The Nuclear Beavers demonstration is a hands-on experience that offers an intuitive lens into nuclear structure and decay. We aim to provide a more accessible entry point for students and educators by substituting complex nuclear structures and interactions with tactile building blocks following well-defined rules, thereby opening nuclear physics concepts to the general public.

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Spherical and Deformed Shell Effect Competition in Quasifission of Superheavy Nuclei

Quasifission, along with fusion-fission, represent the two most likely reaction outcomes to occur post-capture in collisions leading to superheavy nuclei. As such, understanding these mechanisms and how they relate to one another is key to understanding the intricate dynamics that drive the formation (or dissociation) of the nascent compound nuclei formed in fusion reactions. This understanding directly translates to a more informed picture of suitable reaction partners and can provide vital information for experimental efforts to study the physics and chemistry of superheavy elements. In this work we report results from time-dependent simulations of $^{48}$Ca + $^{238}$U and $^{50}$Ti + $^{236}$Th reactions at incident energies just above the Coulomb barrier with a focus on the quasifission process that prevent the formation of a fully equilibrated $^{286}$Cn compound nucleus. We study these reactions systematically and consider a wide range of initial configurations to extract a robust estimate of primary fragment yields for the quasifission process. Multiple preferred exit channels are observed, with both spherical and deformed shell effects in the heavy and light fragments driving contributions to the production yields depending on the initial configuration of the system. Orientation effects of the deformed actinide targets are found to be a primary driver of which exit channels are populated. Furthermore, the impact of moving away from a doubly-magic projectile is explored with implications towards the reactions considered for current and future superheavy searches.

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Emulators for Scarce and Noisy Data: Application to Auxiliary-Field Diffusion Monte Carlo for Neutron Matter

Understanding the equation of state (EOS) of pure neutron matter is necessary for interpreting multimessenger observations of neutron stars. Reliable data analyses of these observations require well-quantified uncertainties for the EOS input, ideally propagating uncertainties from nuclear interactions directly to the EOS. This, however, requires calculations of the EOS for a prohibitively large number of nuclear Hamiltonians, solving the nuclear many-body problem for each one. Quantum Monte Carlo methods, such as auxiliary-field diffusion Monte Carlo (AFDMC), provide precise and accurate results for the neutron matter EOS, but they are very computationally expensive, making them unsuitable for the fast evaluations necessary for uncertainty propagation. Here, we employ parametric matrix models to develop fast emulators for AFDMC calculations of neutron matter and use them to directly propagate uncertainties of coupling constants in the Hamiltonian to the EOS. As these uncertainties include estimates of the effective field theory truncation uncertainty, this approach provides robust uncertainty estimates for use in astrophysical data analyses. This Letter will enable novel applications such as using astrophysical observations to put constraints on coupling constants for nuclear interactions.

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Community detection by simulated bifurcation

Community detection, also known as graph partitioning, is a well-known NP-hard combinatorial optimization problem with applications in diverse fields such as complex network theory, transportation, and smart power grids. The problem's solution space grows drastically with the number of vertices and subgroups, making efficient algorithms crucial. In recent years, quantum computing has emerged as a promising approach to tackling NP-hard problems. This study explores the use of a quantum-inspired algorithm, Simulated Bifurcation (SB), for community detection. Modularity is employed as both the objective function and a metric to evaluate the solutions. The community detection problem is formulated as a Quadratic Unconstrained Binary Optimization (QUBO) problem, enabling seamless integration with the SB algorithm. Experimental results demonstrate that SB effectively identifies community structures in benchmark networks such as Zachary's Karate Club and the IEEE 33-bus system. Remarkably, SB achieved the highest modularity, matching the performance of Fujitsu's Digital Annealer, while surpassing results obtained from two quantum machines, D-Wave and IBM. These findings highlight the potential of Simulated Bifurcation as a powerful tool for solving community detection problems.

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Motivations for Early High-Profile FRIB Experiments

This white paper is the result of a collaboration by those that attended a workshop at the Facility for Rare Isotope Beams (FRIB), organized by the FRIB Theory Alliance (FRIB-TA), on Theoretical Justifications and Motivations for Early High-Profile FRIB Experiments. It covers a wide range of topics related to the science that will be explored at FRIB. After a brief introduction, the sections address: (II) Overview of theoretical methods, (III) Experimental capabilities, (IV) Structure, (V) Near-threshold Physics, (VI) Reaction mechanisms, (VII) Nuclear equations of state, (VIII) Nuclear astrophysics, (IX) Fundamental symmetries, and (X) Experimental design and uncertainty quantification.

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Quantum Entanglement in Nuclear Fission

Nuclear fission presents a unique example of quantum entanglement in strongly interacting many-body systems. A heavy nucleus can split into hundreds of combinations of two complementary fragments in the fission process. The entanglement of fragment wave functions is persistent even after separation and impacts the partition of particles and energies between fragments. Based on microscopic dynamical calculations of the fission of $^{240}$Pu, this work finds that quantum entanglement is indispensable in the appearance of sawtooth distributions of average excitation energies of fragments and thus neutron multiplicities, but not in average neuron excess of fragments. Both sawtooth slopes from particle-number projections are found to be steep -- a feature which can be alleviated by random fluctuations. These findings may impact the understanding of quantum entanglement more broadly in mesoscopic systems.

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Genetic Programming for the Nuclear Many-Body Problem: a Guide

Genetic Programming is an evolutionary algorithm that generates computer programs, or mathematical expressions, to solve complex problems. In this Guide, we demonstrate how to use Genetic Programming to develop surrogate models to mitigate the computational costs of modeling atomic nuclei with ever increasing complexity. The computational burden escalates when uncertainty quantification is pursued, or when observables must be globally computed for thousands of nuclei. By studying three models in which the mean field depends on the total particle density self-consistently, we show that by constructing reduced order models supported by Genetic Programming one can speed up many-body computations by several orders of magnitude with a negligible loss in accuracy

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Barrier distribution extraction via Gaussian process regression

This work presents a novel method for extracting potential barrier distributions from experimental fusion cross sections. We utilize a simple Gaussian process regression (GPR) framework to model the observed cross sections as a function of energy for three nuclear systems. The GPR approach offers a flexible way to represent the experimental data, accommodating potentially complex behavior without introducing strong prior assumptions. This method is applied directly to experimental data and is compared to the traditional direct extraction technique. We discuss the advantages of GPR-based barrier distribution extraction, including the capability to quantify uncertainties and robustness to noise in the experimental data.

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Model orthogonalization and Bayesian forecast mixing via Principal Component Analysis

One can improve predictability in the unknown domain by combining forecasts of imperfect complex computational models using a Bayesian statistical machine learning framework. In many cases, however, the models used in the mixing process are similar. In addition to contaminating the model space, the existence of such similar, or even redundant, models during the multimodeling process can result in misinterpretation of results and deterioration of predictive performance. In this work we describe a method based on the Principal Component Analysis that eliminates model redundancy. We show that by adding model orthogonalization to the proposed Bayesian Model Combination framework, one can arrive at better prediction accuracy and reach excellent uncertainty quantification performance.

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Emulators for scarce and noisy data: application to auxiliary field diffusion Monte Carlo for the deuteron

The validation, verification, and uncertainty quantification of computationally expensive theoretical models of quantum many-body systems require the construction of fast and accurate emulators. In this work, we develop emulators for auxiliary field diffusion Monte Carlo (AFDMC), a powerful many-body method for nuclear systems. We introduce a reduced-basis method (RBM) emulator for AFDMC and study it in the simple case of the deuteron. Furthermore, we compare our RBM emulator with the recently proposed parametric matrix model (PMM) that combines elements of RBMs with machine learning. We contrast these two approaches with a traditional Gaussian Process emulator. All three emulators constructed here are based on a very limited set of 5 training points, as expected for realistic AFDMC calculations, but validated against $\mathcal{O}(10^3)$ exact solutions. We find that the PMM, with emulator errors of only $\approx 0.1 \%$ and speed-up factors of $\approx 10^7$, outperforms our implementation of the other two emulators when applied to AFDMC.

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