arXiv subjects

T. Papenbrock

Publications and source records attributed to T. Papenbrock.

At least 19 recordsLinked to original sources

arXiv2026

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. 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 equation-of-motion techniques - offer consistent descriptions of bulk properties across medium-mass isotopic chains.

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arXiv2026

NuLattice: Ab initio computations of atomic nuclei on lattices

We introduce NuLattice, a Python software package for ab initio computations of atomic nuclei on lattices. The computational tools consist of Hartree Fock, the coupled cluster method, the in-medium similarity renormalization group, and full configuration interaction. At present, the employed interactions are from pion-less effective field theory at leading order and consist of two-body and three-body contacts. We present results for light nuclei $^{2}$H, $^{3,4}$He, $^{8}$Be, $^{12}$C, and $^{16}$O. NuLattice algorithms exploit the sparsity and locality of lattice interactions, and as a result computations can be run on laptops.

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arXiv2025

The neutron dripline in calcium isotopes from a chiral interaction

Interactions derived from effective field theories of quantum chromodynamics have thus far failed to bind calcium nuclei beyond neutron number $N=40$, while nuclear density functionals typically place the neutron dripline near $^{70}$Ca, at $N=50$. We present the chiral interaction N$^3$LO$_{\rm Texas}$, a combination of two- and three-nucleon potentials at fourth and third chiral order, respectively, with low-energy constants optimized using emulator-accelerated fits to few- and many-body data. This interaction accurately reproduces binding energies and charge radii of key nuclei with mass number $A=3$ to $208$, important excited states, and nuclear matter near saturation. Using ab-initio methods, we find that the calcium two-neutron dripline extends to $^{71}$Ca.

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arXiv2025

A nuclear mass model rooted in chiral effective field theory

We develop a nuclear mass model that is based on chiral effective field theory at next-to-next-to leading order. Nuclear binding energies are computed via the Hartree-Fock method using a Hamiltonian from delta-full chiral effective field theory. We employ Hartree-Fock emulators to adjust $11$ low-energy constants in the chiral interaction to binding energies of $18$ even-even nuclei. When applied to $107$ even-even nuclei with mass numbers $16\leq A\leq 56$ the chiral mass model exhibits an overall root-mean-square deviation of $3.5$ MeV.

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arXiv2025

White Paper on Software Infrastructure for Advanced Nuclear Physics Computing

This White Paper documents the discussion and consensus conclusions of the workshop "Software Infrastructure for Advanced Nuclear Physics Computing" (SANPC 24), which was held at Jefferson Lab on June 20-22, 2024. The workshop brought together members of the US Nuclear Physics community with data scientists and funding agency representatives, to discuss the challenges and opportunities in advanced computing for Nuclear Physics in the coming decade. Opportunities for sustainable support and growth are identified, within the context of existing and currently planned DOE and NSF programs.

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arXiv2024

Effective field theories for collective excitations of atomic nuclei

Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes - rotations, pairing rotations, and vibrations - are separated in energy from non-collective excitations, making it possible to describe them in the framework of effective field theory. Rotations and pairing rotations are the remnants of Nambu-Goldstone modes from the emergent breaking of rotational symmetry and phase symmetries in finite deformed and finite superfluid nuclei, respectively. The symmetry breaking severely constrains the structure of low-energy Lagrangians and thereby clarifies what is essential and simplifies the description. The approach via effective field theories exposes the essence of nuclear collective excitations and is defined with a breakdown scale in mind. This permits one to make systematic improvements and to estimate and quantify uncertainties. Effective field theories of collective excitations have been used to compute spectra, transition rates, and other matrix elements of interest. In particular, predictions of the nuclear matrix element for neutrinoless double beta decay then come with quantified uncertainties. This review summarizes these results and also compares the approach via effective field theories to well-known models and ab initio computations.

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arXiv2024

Ab initio computations of atomic nuclei

Ab initio computations of atomic nuclei, based on Hamiltonians from effective field theories of quantum chromodynamics, are now routinely used to predict and describe properties of medium heavy nuclei, and even the heavy nucleus $^{208}$Pb has been reached. These lecture notes describe what are the central ideas and concepts behind the Hamiltonians and some of the methods that have enabled this progress.

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arXiv2024

Structure of odd-mass Ne, Na, and Mg nuclei

The island of inversion is a region of neutron-rich nuclei that are deformed in their ground states. In this region, less is known about the energy levels of odd-mass nuclei, how they evolve with increasing neutron numbers, and how they can be organized into rotational bands. We perform {\it ab initio} coupled-cluster calculations of spectra in odd-mass Ne, Na, and Mg nuclei based on an interaction of chiral effective field theory. Our results confirm some tentative spin and parity assignments, predict the structure of nuclei near the neutron dripline, and inform us about rotational bands in this region of the nuclear table.

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arXiv2024

Ab initio computations from $^{78}$Ni towards $^{70}$Ca along neutron number $N=50$

We present coupled-cluster computations of nuclei with neutron number $N=50$ "south" of $^{78}$Ni using nucleon-nucleon and three-nucleon forces from chiral effective field theory. We find an erosion of the magic number $N=50$ toward $^{70}$Ca manifesting itself by an onset of deformation and increased complexity in the ground states. For $^{78}$Ni, we predict a low-lying rotational band consistent with recent data, which up until now has been a challenge for ab initio nuclear models. Ground states are deformed in $^{76}$Fe, $^{74}$Cr, and $^{72}$Ti, although the spherical states are too close in energy to unambiguously identify the shape of the ground state within the uncertainty estimates. In $^{70}$Ca, the potential energy landscape from quadrupole-constrained Hartree-Fock computations flattens, and the deformation becomes less rigid. We also compute the low-lying spectra and $B({\rm E2})$ values for these neutron-rich $N=50$ nuclei.

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arXiv2024

Magnetic dipole transition in $^{48}$Ca

The magnetic dipole transition strength $B(M1)$ of $^{48}$Ca is dominated by a single resonant state at an excitation energy of 10.23 MeV. Experiments disagree about $B(M1)$ and this impacts our understanding of spin flips in nuclei. We performed ab initio computations based on chiral effective field theory and found that $B(M1:0^+\rightarrow1^+)$ lies in the range from $7.0$ to $10.2~μ_N^2$. This is consistent with a $(γ,n)$ experiment but larger than results from $(e,e^\prime)$ and $(p,p')$ scattering. Two-body currents yield no quenching of the $B(M1)$ strength and continuum effects reduce it by about 10%. For a validation of our approach, we computed magnetic moments in $^{47,49}$Ca and performed benchmark calculations in light nuclei.

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arXiv2024

Ab initio computations of strongly deformed nuclei around $^{80}$Zr

Nuclei around $N\approx Z\approx 40$ are strongly deformed and exhibit coexistence of shapes. These phenomena have challenged nuclear models. Here we perform ab initio coupled-cluster computations of low-lying collective states and electromagnetic quadrupole transitions of the even-even nuclei $^{72}$Kr, $^{76,78}$Sr, $^{78,80}$Zr and $^{84}$Mo starting from chiral nucleon-nucleon and three-nucleon forces. Our calculations reproduce the coexistence of oblate and prolate shapes in these nuclei, yield rotational bands and strong electromagnetic transitions, but are not accurate for some observables and nuclei. These results highlight the advances and challenges of ab initio computations of heavy deformed nuclei.

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arXiv2024

Multiscale physics of atomic nuclei from first principles

Atomic nuclei exhibit multiple energy scales ranging from hundreds of MeV in binding energies to fractions of an MeV for low-lying collective excitations. As the limits of nuclear binding is approached near the neutron- and proton driplines, traditional shell-structure starts to melt with an onset of deformation and an emergence of coexisting shapes. It is a long-standing challenge to describe this multiscale physics starting from nuclear forces with roots in quantum chromodynamics. Here we achieve this within a unified and non-perturbative framework that captures both short- and long-range correlations starting from modern nucleon-nucleon and three-nucleon forces from chiral effective field theory. The short-range correlations which accounts for the bulk of the binding energy is included within a symmetry-breaking framework, while long-range correlations (and fine details about the collective structure) are included via symmetry projection. Our calculations accurately reproduce available experimental data for low-lying collective states and the electromagnetic quadrupole transitions in $^{20-30}$Ne. We also reveal coexisting spherical and deformed shapes in $^{30}$Ne, which indicates the breakdown of the magic neutron number $N=20$ as the key nucleus $^{28}$O is approached, and we predict that the dripline nuclei $^{32,34}$Ne are strongly deformed. By developing reduced-order-models for symmetry-projected states, we perform a global sensitivity analysis and find that the subleading singlet S-wave contact and a pion-nucleon coupling strongly impact nuclear deformation in chiral effective-field-theory. The techniques developed in this work clarify how microscopic nuclear forces generate the multiscale physics of nuclei spanning collective phenomena as well as short-range correlations and allow to capture emergent and dynamical phenomena in finite fermion systems.

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arXiv2023

Coupled-cluster theory for strong entanglement in nuclei

Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying single-reference coupled-cluster theory based on spherical and deformed reference states and the tailored coupled-cluster method. The latter combines configuration interaction to capture static correlations with coupled-cluster theory for dynamic correlations. We compute the atomic nuclei $^{12}$C, $^{28}$Si, and $^{56}$Ni and find that the tailored coupled-cluster method and the single-reference approach based on a deformed Hartree-Fock state yield the most accurate results.

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arXiv2023

How chiral forces shape neutron-rich Ne and Mg nuclei

We compute the structure of the exotic even nuclei $^{20-34}$Ne and $^{34-40}$Mg using interactions from chiral effective field theory (EFT). Our results for the ground-state rotational bands in $^{20-32}$Ne and $^{36-40}$Mg agree with data. We predict a well-deformed $^{34}$Ne and find that $^{40}$Mg exhibits an oblate deformed band close to the prolate ground-state, indicating the emergence of shape co-existence at the neutron dripline. A global sensitivity analysis shows that the subleading singlet $S$-wave contact and a pion-nucleon coupling strongly impact deformation in chiral EFT.

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arXiv2023

Entanglement entropy of nuclear systems

We study entanglement entropies between the single-particle states of the hole space and its complement in nuclear systems. Analytical results based on the coupled-cluster method show that entanglement entropies are proportional to the particle number fluctuation and the depletion number of the hole space for sufficiently weak interactions. General arguments also suggest that the entanglement entropy in nuclear systems fulfills a volume instead of an area law. We test and confirm these results by computing entanglement entropies of the pairing model and neutron matter, and the depletion number of finite nuclei.

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arXiv2023

What is ab initio in nuclear theory?

Ab initio has been used as a label in nuclear theory for over two decades. Its meaning has evolved and broadened over the years. We present our interpretation, briefly review its historical use, and discuss its present-day relation to theoretical uncertainty quantification.

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arXiv2022

Towards Precise and Accurate Calculations of Neutrinoless Double-Beta Decay: Project Scoping Workshop Report

We present the results of a National Science Foundation (NSF) Project Scoping Workshop, the purpose of which was to assess the current status of calculations for the nuclear matrix elements governing neutrinoless double-beta decay and determine if more work on them is required. After reviewing important recent progress in the application of effective field theory, lattice quantum chromodynamics, and ab initio nuclear-structure theory to double-beta decay, we discuss the state of the art in nuclear-physics uncertainty quantification and then construct a road map for work in all these areas to fully complement the increasingly sensitive experiments in operation and under development. The road map contains specific projects in theoretical and computational physics as well as an uncertainty-quantification plan that employs Bayesian Model Mixing and an analysis of correlations between double-beta-decay rates and other observables. The goal of this program is a set of accurate and precise matrix elements, in all nuclei of interest to experimentalists, delivered together with carefully assessed uncertainties. Such calculations will allow crisp conclusions from the observation or non-observation of neutrinoless double-beta decay, no matter what new physics is at play.

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arXiv2022

How to renormalize coupled cluster theory

Coupled cluster theory is an attractive tool to solve the quantum many-body problem because its singles and doubles (CCSD) approximation is computationally affordable and yields about 90% of the correlation energy. Capturing the remaining 10%, e.g. via including triples, is numerically expensive. Here we assume that short-range three-body correlations dominate and - following Lepage [How to renormalize the Schrödinger equation, arXiv:nucl-th/9706029] - that their effects can be included within CCSD by renormalizing the three-body contact interaction. We renormalize this contact in $^{16}$O and obtain accurate CCSD results for $^{24}$O, $^{20-34}$Ne, $^{40,48}$Ca, $^{78}$Ni, $^{90}$Zr, and $^{100}$Sn.

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