Ab Initio Nuclear Structure Calculations Research Articles

Impact of correlations on nuclear binding energies

A strong effort will be dedicated in the coming years to extend the reach of ab initio nuclear-structure calculations to heavy doubly open-shell nuclei. In order to do so, the most efficient strategies to incorporate dominant many-body correlations at play in such nuclei must be identified. With this motivation in mind, the present work analyses the step-by-step inclusion of many-body correlations and their impact on binding energies of Calcium and Chromium isotopes. Employing an empirically-optimal Hamiltonian built from chiral effective field theory, binding energies along both isotopic chains are studied via a hierarchy of approximations based on polynomially-scaling expansion many-body methods. More specifically, calculations are performed based on (i) the spherical Hartree–Fock–Bogoliubov mean-field approximation plus correlations from second-order Bogoliubov many-body perturbation theory or Bogoliubov coupled cluster with singles and doubles on top of it, along with (ii) the axially-deformed Hartree–Fock–Bogoliubov mean-field approximation plus correlations from second-order Bogoliubov many-body perturbation theory built on it. The corresponding results are compared to experimental data and to those obtained via valence-space in-medium similarity renormalization group calculations at the normal-ordered two-body level that act as a reference in the present study. The spherical mean-field approximation is shown to display specific shortcomings in Ca isotopes that can be understood analytically and that are efficiently corrected via the consistent addition of low-order dynamical correlations on top of it. While the same setting cannot appropriately reproduce binding energies in doubly open-shell Cr isotopes, allowing the unperturbed mean-field state to break rotational symmetry permits to efficiently capture the static correlations responsible for the phenomenological differences observed between the two isotopic chains. Eventually, the present work demonstrates that polynomially-scaling expansion methods based on unperturbed states that possibly break (and restore) symmetries constitute an optimal route to extend ab initio calculations to heavy closed- and open-shell nuclei.

Towards heavy-mass ab initio nuclear structure: Open-shell Ca, Ni and Sn isotopes from Bogoliubov coupled-cluster theory

Recent developments in nuclear many-body theory enabled the description of open-shell medium-mass nuclei from first principles by exploiting the spontaneous breaking of symmetries within correlation expansion methods. Once combined with systematically improvable inter-nucleon interactions consistently derived from chiral effective field theory, modern ab initio nuclear structure calculations provide a powerful framework to deliver first-principle predictions accompanied with theoretical uncertainties. In this Letter, controlled ab initio Bogoliubov coupled cluster (BCC) calculations are performed for the first time, targeting the ground-state of all calcium, nickel and tin isotopes up to mass A≈180. While showing good agreement with available experimental data, the shell structure evolution in neutron-rich isotopes and the location of the neutron drip-lines are predicted. The BCC approach constitutes a key development towards reliable first-principles simulations of heavy-mass open-shell nuclei.

Uncertainties in ab initio nuclear structure calculations with chiral interactions

We present theoretical ground state energies and their uncertainties for p-shell nuclei obtained from chiral effective field theory internucleon interactions as a function of chiral order, fitted to two- and three-body data only. We apply a Similary Renormalization Group transformation to improve the numerical convergence of the many-body calculations, and discuss both the numerical uncertainties arising from basis truncations and those from omitted induced many-body forces, as well as chiral truncation uncertainties. With complete Next-to-Next-to-Leading (N2LO) order two- and three-body interactions, we find significant overbinding for the ground states in the upper p-shell, but using higher-order two-body potentials, in combination with N2LO three-body forces, our predictions agree with experiment throughout the p-shell to within our combined estimated uncertainties. The uncertainties due to chiral order truncation are noticeably larger than the numerical uncertainties, but they are expected to become comparable to the numerical uncertainties at complete N3LO.

Machine learning for the prediction of converged energies from ab initio nuclear structure calculations

The prediction of nuclear observables beyond the finite model spaces that are accessible through modern ab initio methods, such as the no-core shell model, poses a challenging task in nuclear structure theory. It requires reliable tools for the extrapolation of observables to infinite many-body Hilbert spaces along with reliable uncertainty estimates. In this work we present a universal machine learning tool capable of capturing observable-specific convergence patterns independent of nucleus and interaction. We show that, once trained on few-body systems, artificial neural networks can produce accurate predictions for a broad range of light nuclei. In particular, we discuss neural-network predictions of ground-state energies from no-core shell model calculations for ▪, ▪ and ▪ based on training data for ▪, ▪ and ▪ and compare them to classical extrapolations.

In-medium k-body reduction of n-body operators

The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending their reach beyond mid-mass nuclei. Consequently, state-of-the-art ab initio calculations are typically performed while approximating three-nucleon interactions in terms of effective, i.e. system-dependent, zero-, one- and two-nucleon operators. While straightforward in doubly closed-shell nuclei, existing approximation methods based on normal-ordering techniques involve either two- and three-body density matrices or a symmetry-breaking one-body density matrix in open-shell systems. In order to avoid such complications, a simple, flexible, universal and accurate approximation technique involving the convolution of the initial operator with a sole symmetry-invariant one-body matrix is presently formulated and tested numerically. Employed with a low-resolution Hamiltonian, the novel approximation method is shown to induce errors below $2-3\%$ across a large range of nuclei, observables and many-body methods.

Two-neutrino double- β decay in pionless effective field theory from a Euclidean finite-volume correlation function

Two-neutrino double-beta decay of certain nuclear isotopes is one of the rarest Standard Model processes observed in nature. Its neutrinoless counterpart is an exotic lepton-number nonconserving process that is widely searched for to determine if the neutrinos are Majorana fermions. In order to connect the rate of these processes to the Standard Model and beyond the Standard Model interactions, it is essential that the corresponding nuclear matrix elements are constrained reliably from theory. Lattice quantum chromodynamics (LQCD) and low-energy effective field theories (EFTs) are expected to play an essential role in constraining the matrix element of the two-nucleon subprocess, which could in turn provide the input into ab initio nuclear-structure calculations in larger isotopes. Focusing on the two-neutrino process $nn \to pp \, (ee \bar{\nu}_e\bar{\nu}_e)$, the amplitude is constructed in this work in pionless EFT at next-to-leading order, demonstrating the emergence of a renormalization-scale independent amplitude and the absence of any new low-energy constant at this order beyond those present in the single-weak process. Most importantly, it is shown how a LQCD four-point correlation function in Euclidean and finite-volume spacetime can be used to constrain the Minkowski infinite-volume amplitude in the EFT. The same formalism is provided for the related single-weak process, which is an input to the double-$\beta$ decay formalism. The LQCD-EFT matching procedure outlined for the double-weak amplitude paves the road toward constraining the two-nucleon matrix element entering the neutrinoless double-beta decay amplitude with a light Majorana neutrino.

Nuclear spin-dependent parity-violating effects in light polyatomic molecules

Measurements of nuclear spin-dependent parity-violating (NSD-PV) effects provide an excellent opportunity to test nuclear models and to search for physics beyond the Standard Model. Molecules possess closely-spaced states with opposite parity which may be easily tuned to degeneracy to greatly enhance the observed parity-violating effects. A high-sensitivity measurement of NSD-PV effects using light triatomic molecules is in preparation [E. B. Norrgard, et al., Commun. Phys. 2, 77 (2019)]. Importantly, by comparing these measurements in light nuclei with prior and ongoing measurements in heavier systems, the contribution to NSD-PV from $Z^0$-boson exchange between the electrons and the nuclei may be separated from the contribution of the nuclear anapole moment. Furthermore, light triatomic molecules offer the possibility to search for new particles, such as the postulated $Z^{\prime}$ boson. In this work, we detail a sensitive measurement scheme and present high-accuracy molecular and nuclear calculations needed for interpretation of NSD-PV experiments on triatomic molecules composed of light elements Be, Mg, N, and C. The ab initio nuclear structure calculations, performed within the No-Core Shell Model (NCSM) provide a reliable prediction of the magnitude of different contributions to the NSD-PV effects in the four nuclei. These results differ significantly from the predictions of the standard single-particle model and highlight the importance of including many-body effects in such calculations. In order to extract the NSD-PV contributions from measurements, a parity-violating interaction parameter $W_{\text{PV}}$, which depends on molecular structure, needs to be known with high accuracy. We have calculated these parameters for the triatomic molecules of interest using the relativistic coupled-cluster approach.

Ab initio calculations of p-shell nuclei up to N2LO in chiral Effective Field Theory

Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and improved computational algorithms. State-of-the-art two- and three-nucleon interactions obtained from chiral Effective Field Theory provide a theoretical foundation for nuclear theory with controlled approximations. With highly efficient numerical codes, tuned to the current generation of supercomputers, we can perform ab-initio nuclear structure calculations for a range of nuclei to a remarkable level of numerical accuracy, with quantifiable numerical uncertainties. Here we present an overview of recent results for No-Core Configuration Interaction calculations of p-shell nuclei using these chiral interactions up to next-to-next-to-leading order, including three-body forces. We show the dependence of the ground state energies on the chiral order; we also present excitation spectra for selected nuclei and compare the results with experimental data.

Nuclear Charge Radii of ^{10,11}B.

The first laser spectroscopic determination of the change in the nuclear charge radius for a five-electron system is reported. This is achieved by combining high-accuracy abinitio mass-shift calculations and a high-accuracy measurement of the isotope shift in the 2s^{2}2p ^{2}P_{1/2}→2s^{2}3s ^{2}S_{1/2} ground state transition in boron atoms. Accuracy is increased by orders of magnitude for the stable isotopes ^{10,11}B and the results are used to extract their difference in the mean-square charge radius ⟨r_{c}^{2}⟩^{11}-⟨r_{c}^{2}⟩^{10}=-0.49(12) fm^{2}. The result is qualitatively explained by a possible cluster structure of the boron nuclei and quantitatively used to benchmark new abinitio nuclear structure calculations using the no-core shell model and Green's function MonteCarlo approaches. These results are the foundation for a laser spectroscopic determination of the charge radius of the proton-halo candidate ^{8}B.

Accelerating many-nucleon basis generation for high performance computing enabled ab initio nuclear structure studies

We present the problem of generating a many-nucleon basis in [Formula: see text]-scheme for ab initio nuclear structure calculations in a symmetry-adapted no-core shell model framework. We first discuss and analyze the basis construction algorithm whose baseline implementation quickly becomes a significant bottleneck for large model spaces and heavier nuclei. The outcomes of this analysis are utilized to propose a new scalable version of the algorithm. Its performance is consequently studied empirically using the Blue Waters supercomputer. The measurements show significant acceleration achieved with over two orders of magnitude speedups realized for larger model spaces.

Nucleus-Dependent Valence-Space Approach to Nuclear Structure.

We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled orbitals. Because the ensemble is used only as a reference, and not to represent physical states, no symmetry restoration is required. This allows us to capture three-nucleon (3N) forces among valence nucleons with a valence-space Hamiltonian specifically targeted to each nucleus of interest. Predicted ground-state energies from carbon through nickel agree with results of other large-space abinitio methods, generally to the 1% level. In addition, we show that this new approach is required in order to obtain convergence for nuclei in the upper p and sd shells. Finally, we address the 1^{+}/3^{+} inversion problem in ^{22}Na and ^{46}V. This approach extends the reach of abinitio nuclear structure calculations to essentially all light- and medium-mass nuclei.

Ground-state properties ofH5from theHe6(d,He3)H5reaction

We have studied the ground state of the unbound, very neutron-rich isotope of hydrogen $^{5}\mathrm{H}$, using the $^{6}\mathrm{He}(d,^{3}\mathrm{He})^{5}\mathrm{H}$ reaction in inverse kinematics at a bombarding energy of $E(^{6}\mathrm{He})=55A$ MeV. The present results suggest a ground-state resonance energy ${E}_{R}=2.4\ifmmode\pm\else\textpm\fi{}0.3$ MeV above the $^{3}\mathrm{H}+2n$ threshold, with an intrinsic width of $\mathrm{\ensuremath{\Gamma}}=5.3\ifmmode\pm\else\textpm\fi{}0.4$ MeV in the $^{5}\mathrm{H}$ system. Both the resonance energy and width are higher than those reported in some, but not all previous studies of $^{5}\mathrm{H}$. The previously unreported $^{6}\mathrm{He}(d,t)^{5}\mathrm{He}_{\mathrm{g}.\mathrm{s}.}$ reaction is observed in the same measurement, providing a check on the understanding of the response of the apparatus. The data are compared to expectations from direct two-neutron and dineutron decay. The possibility of excited states of $^{5}\mathrm{H}$ populated in this reaction is discussed using different calculations of the $^{6}\mathrm{He}\ensuremath{\rightarrow}^{5}\mathrm{H}+p$ spectroscopic overlaps from shell-model and ab initio nuclear-structure calculations.

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU3-selected subspaces. We demonstrate LSU3shell’s strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.

Open-shell nuclei and excited states from multireference normal-ordered Hamiltonians

We discuss the approximate inclusion of three-nucleon interactions into ab initio nuclear structure calculations using a multi-reference formulation of normal ordering and Wick's theorem. Following the successful application of single-reference normal ordering for the study of ground states of closed-shell nuclei, e.g., in coupled-cluster theory, multi-reference normal ordering opens a path to open-shell nuclei and excited states. Based on different multi-determinantal reference states we benchmark the truncation of the normal-ordered Hamiltonian at the two-body level in no-core shell-model calculations for p-shell nuclei, including 6-Li, 12-C, and 10-B. We find that this multi-reference normal-ordered two-body approximation is able to capture the effects of the 3N interaction with sufficient accuracy, both, for ground-state and excitation energies, at the computational cost of a two-body Hamiltonian. It is robust with respect to the choice of reference states and has a multitude of applications in ab initio nuclear structure calculations of open-shell nuclei and their excitations as well as in nuclear reaction studies.

Performance analysis of distributed symmetric sparse matrix vector multiplication algorithm for multi‐core architectures

SummarySparse matrix vector multiply (SpMVM) is an important kernel that frequently arises in high performance computing applications. Due to its low arithmetic intensity, several approaches have been proposed in literature to improve its scalability and efficiency in large scale computations. In this paper, our target systems are high end multi‐core architectures and we use messaging passing interface + open multiprocessing hybrid programming model for parallelism. We analyze the performance of recently proposed implementation of the distributed symmetric SpMVM, originally developed for large sparse symmetric matrices arising in ab initio nuclear structure calculations. We study important features of this implementation and compare with previously reported implementations that do not exploit underlying symmetry. Our SpMVM implementations leverage the hybrid paradigm to efficiently overlap expensive communications with computations. Our main comparison criterion is the ‘CPU core hours’ metric, which is the main measure of resource usage on supercomputers. We analyze the effects of topology‐aware mapping heuristic using simplified network load model. We have tested the different SpMVM implementations on two large clusters with 3D Torus and Dragonfly topology. Our results show that the distributed SpMVM implementation that exploits matrix symmetry and hides communication yields the best value for the ‘CPU core hours’ metric and significantly reduces data movement overheads. Copyright © 2015 John Wiley & Sons, Ltd.

Error analysis of nuclear forces and effective interactions

The nucleon–nucleon (NN) interaction is the starting point for ab initio nuclear structure and nuclear reactions calculations. These are effectively carried out via effective interactions fitting scattering data up to a maximal center of mass momentum. However, NN interactions are subjected to statistical and systematic uncertainties, which are expected to propagate and have some impact on the predictive power and accuracy of theoretical calculations, regardless on the numerical accuracy of the method used to solve the many body problem. We stress the necessary conditions required for a correct and self-consistent statistical interpretation of the discrepancies between theory and experiment which enable a subsequent statistical error propagation and correlation analysis. We comprehensively discuss a stringent and recently proposed tail-sensitive normality test and provide a simple recipe to implement it. As an application, we analyze the deduced uncertainties and correlations of effective interactions in terms of Moshinsky–Skyrme parameters and effective field theory counterterms as derived from the bare NN potential containing one-pion-exchange and chiral two-pion-exchange interactions inferred from scattering data.

Evolved chiralNN+3NHamiltonians forab initionuclear structure calculations

We discuss the building blocks for a consistent inclusion of chiral three-nucleon (3N) interactions into ab initio nuclear structure calculations beyond the lower p-shell. We highlight important technical developments, such as the similarity renormalization group (SRG) evolution in the 3N sector, a JT-coupled storage scheme for 3N matrix elements with efficient on-the-fly decoupling, and the importance truncated no-core shell model with 3N interactions. Together, these developments make converged ab initio calculations with explicit 3N interactions possible also beyond the lower p-shell. We analyze in detail the impact of various truncations of the SRG-evolved Hamiltonian, in particular the truncation of the harmonic-oscillator model space used for solving the SRG flow equations and the omission of the induced beyond-3N contributions of the evolved Hamiltonian. Both truncations lead to sizable effects in the upper p-shell and beyond and we present options to remedy these truncation effects. The analysis of the different truncations is a first step towards a systematic uncertainty quantification of all stages of the calculation.

No Core CI calculations for light nuclei with chiral 2- and 3-body forces

The atomic nucleus is a self-bound system of strongly interacting nucleons. In No-Core Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions (Configurations), and the many-body Schrödinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrices for a set of low-lying eigenvalues and eigenvectors on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab initio nuclear structure calculations that scales well to over 200,000 cores. We discuss how the similarity renormalization group can be used to improve the numerical convergence. We present results for excitation energies and other selected observables for 8Be and 12C using realistic 2- and 3-body forces obtained from chiral perturbation theory. Finally, we demonstrate that collective phenomena such as rotational band structures can emerge from these microscopic calculations.

Structure ofp-shell nuclei using three-nucleon interactions evolved with the similarity renormalization group

The similarity renormalization group (SRG) is used to soften interactions for ab initio nuclear structure calculations by decoupling low- and high-energy Hamiltonian matrix elements. The substantial contribution of both initial and SRG-induced three-nucleon forces requires their consistent evolution in a three-particle basis space before applying them to larger nuclei. While, in principle, the evolved Hamiltonians are unitarily equivalent, in practice the need for basis truncation introduces deviations, which must be monitored. Here we present benchmark no-core full configuration calculations with SRG-evolved interactions in $p$-shell nuclei over a wide range of softening. These calculations are used to assess convergence properties, extrapolation techniques, and the dependence of energies, including four-body contributions, on the SRG resolution scale.

Large-scale ab initio configuration interaction calculations for light nuclei

In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.