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arXiv:2007.09157 · Physical Review C

Entanglement rearrangement in self-consistent nuclear structure calculations

Caroline Robin, Martin J. Savage A, N. Pillet

Published Mar 29, 2021• 98 citations
arXivHTMLPDF

Abstract

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy.Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement.Method: We explore the entanglement between single-particle states in $^{4}\mathrm{He}$ and $^{6}\mathrm{He}$. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied.Results: The entanglement structures in $^{4}\mathrm{He}$ and $^{6}\mathrm{He}$ are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of $^{6}\mathrm{He}$. The two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces.Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

DOI
10.1103/physrevc.103.034325

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Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy.Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement.Method: We explore the entanglement between single-particle states in 4He^{4}\mathrm{He}4He and 6He^{6}\mathrm{He}6He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied.Results: The entanglement structures in 4He^{4}\mathrm{He}4He and 6He^{6}\mathrm{He}6He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6He^{6}\mathrm{He}6He. The two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces.Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.
Abstract Quantum entanglement offers a unique perspective into the underlying structure of strongly-correlated systems such as atomic nuclei. In this paper, we use quantum information tools to analyze the structure of light and medium-mass berillyum, oxygen, neon and calcium isotopes within the nuclear shell model. We use different entanglement metrics, including single-orbital entanglement, mutual information, and von Neumann entropies for different equipartitions of the shell-model valence space and identify mode-entanglement patterns related to the energy, angular momentum and isospin of the nuclear single-particle orbitals. We observe that the single-orbital entanglement is directly related to the number of valence nucleons and the energy structure of the shell, while the mutual information highlights signatures of proton–proton and neutron–neutron pairing, as well as nuclear deformation. Proton and neutron orbitals are weakly entangled by all measures, and in fact have the lowest von Neumann entropies among all possible equipartitions of the valence space. In contrast, orbitals with opposite angular momentum projection have relatively large entropies, especially in spherical nuclei. This analysis provides a guide for designing more efficient quantum algorithms for the noisy intermediate-scale quantum era.
Background: The computational resources needed to generate the ab initio solution of the nuclear many-body problem for increasing mass number and/or accuracy necessitates innovative developments to improve upon (i) the storage of many-body operators and (ii) the scaling of many-body methods used to evaluate nuclear observables. The storing and efficient handling of many-body operators with high particle ranks is currently one of the major bottlenecks limiting the applicability range of ab initio studies with respect to mass number and accuracy. Recently, the application of tensor decomposition techniques to many-body tensors has proven highly beneficial to reduce the computational cost of ab initio calculations in quantum chemistry and solid-state physics.Purpose: The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input Hamiltonian on ground-state energies of closed-shell nuclei calculated via second-order many-body perturbation theory is benchmarked.Methods: The first proof-of-principles application of tensor-decomposition techniques to the nuclear Hamiltonian is performed. Two different tensor formats are investigated by systematically benchmarking the approximation error on matrix elements stored in various bases of interest. The analysis is achieved while including normal-ordered three-nucleon interactions that are nowadays used as input to the most advanced ab initio calculations in medium-mass nuclei. With the aid of the factorized Hamiltonian, the second-order perturbative correction to ground-state energies is decomposed and the scaling properties of the underlying tensor network are discussed.Results: The employed tensor formats are found to lead to an efficient data compression of two-body matrix elements of the nuclear Hamiltonian. In particular, the sophisticated tensor hypercontraction scheme yields low tensor ranks with respect to both harmonic-oscillator and Hartree-Fock single-particle bases. It is found that the tensor rank depends on the two-body total angular momentum JJJ for which one performs the decomposition, which is itself directly related to the sparsity of the corresponding tensor. Furthermore, including normal-ordered two-body contributions originating from three-body interactions does not compromise the efficient data compression. Ultimately, the use of factorized matrix elements authorizes controlled approximations of the exact second-order ground-state energy corrections. In particular, a small enough error is obtained from low-rank factorizations in 4He,16O^{4}\mathrm{He},^{16}\mathrm{O}4He,16O, and 40Ca^{40}\mathrm{Ca}40Ca.Conclusions: It is presently demonstrated that tensor-decomposition techniques can be efficiently applied to systematically approximate the nuclear many-body Hamiltonian in terms of lower-rank tensors. Beyond the input Hamiltonian, tensor-decomposition techniques can be envisioned to scale down the cost of state-of-the-art nonperturbative many-body methods in order to extend ab initio studies to (i) higher precisions, (ii) larger masses, and (iii) nuclei of doubly open-shell character.
Investigation of entanglement in N=ZN = ZN=Z nuclei within no-core shell model
In this work, we explore the entanglement structure of two N=ZN = ZN=Z nuclei, 20^{20}20Ne and 22^{22}22Na using single-orbital entanglement entropy within the No-Core Shell Model (NCSM) framework for two realistic interactions, INOY and N3^33LO. We begin with the determination of the optimal frequencies based on the variation of ground-state (g.s.) binding energy with NCSM parameters, NmaxN_{max}Nmax​ and ℏΩ\hbar ΩℏΩ, followed by an analysis of the total single-orbital entanglement entropy, StotS_{tot}Stot​, for the g.s. of 20^{20}20Ne and 22^{22}22Na. Our results show that StotS_{tot}Stot​ increases with NmaxN_{max}Nmax​ and decreases with ℏΩ\hbar ΩℏΩ after reaching a maximum. We use StotS_{tot}Stot​ to guide the selection of an additional set of optimal frequencies that can enhance electromagnetic transition strengths. We also calculate the low-energy spectra and StotS_{tot}Stot​ for four low-lying states of 20^{20}20Ne and six low-lying states of 22^{22}22Na. Finally, we calculate a few E2E2E2 and one M1M1M1 transition strengths, finding that N3^33LO provides better results for B(E2;51+→31+B(E2; 5^+_1 \to 3^+_1B(E2;51+​→31+​) and INOY performs well for the B(M1;01+→11+)B(M1; 0_1^+ \to 1_1^+)B(M1;01+​→11+​) transition in the 22^{22}22Na nucleus while considering the first set of optimal frequencies. We also observe that the second set of optimal frequencies enhances electromagnetic transition strengths, particularly for the states with large and comparable StotS_{tot}Stot​. Also, for both nuclei, the StotS_{tot}Stot​ for INOY and N3^33LO are close while considering the second set of optimal frequencies, suggesting that the calculated StotS_{tot}Stot​ are more dependent on ℏΩ\hbar ΩℏΩ than the interactions employed for the same model space defined by the NmaxN_{max}Nmax​ parameter.
The solution of the quantum many-body problem for medium-mass nuclei using realistic nuclear interactions poses a superbe challenge for nuclear structure research. Because an exact solution can only be provided for the lightest nuclei, one has to rely on approximate solutions when proceeding to heavier systems. Over the past years, tremendous progress has been made in the development and application of systematically improvable expansion methods and an accurate description of nuclear observables has become viable up to mass number A≈100A \approx 100A≈100. While closed-shell systems are consistently described via a plethora of different many-body methods, the extension to genuine open-shell systems still remains a major challenge and up to now there is no \textit{ab initio} many-body method which applies equally well to systems with even and odd mass numbers. The goal of this thesis is the development and implementation of innovative perturbative approaches with genuine open-shell capabilities. This requires the extension of well-known single-reference approaches to more general vacua. In this work we choose two complementary routes for the usage of generalized reference states. First, we derive a new \emph{ab initio} approach based on multi-configurational reference states that are conveniently derived from a prior no-core shell model calculation. Perturbative corrections are derived via second-order many-body perturbation theory, thus, merging configuration interaction and many-body perturbation theory. The generality of this ansatz enables for a treatment of medium-mass systems with arbitrary mass number, as well as the extension to low-lying excited states such that ground and excited states are treated on an equal footing. In a complementary approach, we use reference states that break a symmetry of the underlying Hamiltonian. In the simplest case this corresponds to the expansion around a particle-number-broken Hartree-Fock-Bogoliubov vacuum which is obtained from a mean-field calculation. Pairing correlations are already absorbed in the reference state. The mild scaling allows for investigations up to tin isotopic chains. All benchmarks were performed using state-of-the-art chiral two- plus three-nucleon interactions thus allowing for a universal description of nuclear observables in the medium-mass regime.
Quantum entanglement provides a unique perspective for probing nuclear structure. In this work, we employ quantum entanglement measures, including proton-neutron entanglement entropy, mutual information, and quantum relative entropy, to investigate the evolution of entanglement patterns as we approach neutron-rich nuclei. The study is carried out in the vicinity of the N=20N=20N=20 island of inversion region consisting of even-AAA Ne, Mg, and Si isotopes, and also for isotones corresponding to N=20N=20N=20. The state-of-the-art \textit{ab initio} valence space in-medium similarity renormalization group method has been used for this purpose. We have highlighted the role of proton-neutron entanglement entropy in the formation of the island of inversion region. Mutual information provides insight into the strength of correlations between proton-proton, neutron-neutron, and proton-neutron single-particle states. While these correlations are relatively weak between protons and neutrons in the ground states, they become comparable to like-particle correlations in excited states. The quantum relative entropy is also studied between 0+0^+0+ and 2+2^+2+ states of the Ne, Mg, and Si isotopes, as well as N=20N=20N=20 isotones, using the Kullback-Leibler divergence and Jensen-Shannon divergence. We have performed these calculations by expressing the nuclear wavefunctions in a Slater-determinant basis and analyzing them through complementary partitions, including proton-neutron and mode-resolved factorizations.
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While various options for the computational basis are available, perturbatively constructed natural orbitals recently have been shown to lead to significant improvement in many-body applications yielding faster model-space convergence and lower sensitivity to basis set parameters in large-scale no-core shell model diagonalizations. This work provides a detailed comparison of single-particle basis sets and a systematic benchmark of natural orbitals in nonperturbative many-body calculations using the in-medium similarity renormalization group approach. As a key outcome we find that the construction of natural orbitals in a large single-particle basis enables for performing the many-body calculation in a reduced space of much lower dimension, thus offering significant computational savings in practice that help extend the reach of ab initio methods towards heavier masses and higher accuracy.