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T. Duguet

Publications and source records attributed to T. Duguet.

At least 37 records · Page 2Linked to original sources
arXiv2021

Investigation of the ground-state spin inversion in the neutron-rich 47,49Cl isotopes

A first gamma-ray study of 47,49Cl spectroscopy was performed at the Radioactive Isotope Beam Factory with 50Ar projectiles at 217 MeV/nucleon, impinging on the liquid hydrogen target of the MINOS device. Prompt de-excitation gamma-rays were measured with the NaI(Tl) array DALI2+. Through the one-proton knockout reaction 50Ar(p,2p), a spin assignment could be determined for the low-lying states of 49Cl from the momentum distribution obtained with the SAMURAI spectrometer. A spin-parity J = 3/2+ is deduced for the ground state of 49Cl, similar to the recently studied N = 32 isotope 51K.

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arXiv2021

ADG: Automated generation and evaluation of many-body diagrams III. Bogoliubov in-medium similarity renormalization group formalism

The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This generalization of standard single-reference IMSRG theory for closed-shell systems parallels the recent extensions of coupled cluster, self-consistent Green's function or many-body perturbation theory. Within the realm of IMSRG theories, BIMSRG provides an interesting alternative to the already existing multi-reference IMSRG (MR-IMSRG) method applicable to open-shell nuclei. The algebraic equations for low-order approximations, i.e., BIMSRG(1) and BIMSRG(2), can be derived manually without much difficulty. However, such a methodology becomes already impractical and error prone for the derivation of the BIMSRG(3) equations, which are eventually needed to reach high accuracy. Based on a diagrammatic formulation of BIMSRG theory, the second objective of the present paper is thus to describe the third version (v3.0.0) of the ADG code that automatically (1) generates all valid BIMSRG(n) diagrams and (2) evaluates their algebraic expressions in a matter of seconds. This is achieved in such a way that equations can easily be retrieved for both the flow equation and the Magnus expansion formulations of BIMSRG. Expanding on this work, the first future objective is to numerically implement BIMSRG(2) (eventually BIMSRG(3)) equations and perform ab initio calculations of mid-mass open-shell nuclei.

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arXiv2020

ADG: Automated generation and evaluation of many-body diagrams II. Particle-number projected Bogoliubov many-body perturbation theory

We describe the second version (v2.0.0) of the code ADG that automatically (1) generates all valid off-diagonal Bogoliubov many-body perturbation theory diagrams at play in particle-number projected Bogoliubov many-body perturbation theory (PNP-BMBPT) and (2) evaluates their algebraic expression to be implemented for numerical applications. This is achieved at any perturbative order $p$ for a Hamiltonian containing both two-body (four-legs) and three-body (six-legs) interactions (vertices). All valid off-diagonal BMBPT diagrams of order $p$ are systematically generated from the set of diagonal, i.e., unprojected, BMBPT diagrams. The production of the latter were described at length in https://doi.org/10.1016/j.cpc.2018.11.023 dealing with the first version of ADG. The automated evaluation of off-diagonal BMBPT diagrams relies both on the application of algebraic Feynman's rules and on the identification of a powerful diagrammatic rule providing the result of the remaining $p$-tuple time integral. The new diagrammatic rule generalizes the one already identified in https://doi.org/10.1016/j.cpc.2018.11.023 to evaluate diagonal BMBPT diagrams independently of their perturbative order and topology. The code ADG is written in Python3 and uses the graph manipulation package NetworkX. The code is kept flexible enough to be further expanded throughout the years to tackle the diagrammatics at play in various many-body formalisms that already exist or are yet to be formulated.

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arXiv2020

Zero-pairing limit of Hartree-Fock-Bogoliubov reference states

The variational Hartree-Fock-Bogoliubov (HFB) mean-field theory is the starting point of various (ab initio) many-body methods dedicated to superfluid systems. While taking the zero-pairing limit of HFB equations constitutes a text-book problem when the system is of closed-(sub)shell character, it is typically, although wrongly, thought to be ill-defined whenever the naive filling of single-particle levels corresponds to an open-shell system. The present work demonstrates that the zero-pairing limit of an HFB state is mathematically well-defined, independently of the closed- or open-shell character of the system in the limit. Still, the nature of the limit state strongly depends on the underlying shell structure and on the associated naive filling reached in the zero-pairing limit for the particle number A of interest. All the analytical findings are confirmed and illustrated numerically. While HFB theory has been intensively scrutinized formally and numerically over the last decades, it still uncovers unknown and somewhat unexpected features. From this general perspective, the present analysis demonstrates that HFB theory does not reduce to Hartree-Fock theory even when the pairing field is driven to zero in the HFB Hamiltonian matrix.

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arXiv2020

Novel chiral Hamiltonian and observables in light and medium-mass nuclei

A novel parameterisation of a Hamiltonian based on chiral effective field theory is introduced. Specifically, three-nucleon operators at next-to-next-to-leading order are combined with an existing (and successful) two-body interaction containing terms up to next-to-next-to-next-to-leading order. The resulting potential is labelled $N\!N\!$+$3N\text{(lnl)}$. The objective of the present work is to investigate the performance of this new Hamiltonian across light and medium-mass nuclei. Binding energies, nuclear radii and excitation spectra are computed using no-core shell model and self-consistent Green's function approaches. Calculations with $N\!N\!$+$3N\text{(lnl)}$ are compared to two other representative Hamiltonians currently in use, namely NNLO$_{\text{sat}}$ and the older $N\!N\!$+$3N(400)$. Overall, the performance of the novel interaction is very encouraging. In light nuclei, total energies are generally in good agreement with experimental data. Known spectra are also well reproduced with a few notable exceptions. The good description of ground-state energies carries on to heavier nuclei, all the way from oxygen to nickel isotopes. Except for those involving excitation processes across the $N=20$ gap, which is overestimated by the new interaction, spectra are of very good quality, in general superior to those obtained with NNLO$_{\text{sat}}$. Although largely improving on $N\!N\!$+$3N(400)$ results, charge radii calculated with $N\!N\!$+$3N\text{(lnl)}$ still underestimate experimental values, as opposed to the ones computed with NNLO$_{\text{sat}}$ that successfully reproduce available data on nickel. On the whole, the new two- plus three-nucleon Hamiltonian introduced in the present work represents a promising alternative to existing nuclear interactions.

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arXiv2019

Particle-number projected Bogoliubov coupled cluster theory. Application to the pairing Hamiltonian

While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be largely ameliorated by permitting the mean-field reference to break physical symmetries. Symmetry-broken coupled cluster, e.g. Bogoliubov coupled cluster, theory can indeed provide reasonably accurate energetic predictions, but the broken symmetry can compromise the quality of the resulting wave function and predictions of observables other than the energy. Merging symmetry projection and coupled cluster theory is therefore an appealing way to describe strongly correlated systems. Independently, two different but related formalisms have been recently proposed to achieve this goal. The two formalisms are contrasted in this manuscript, with results tested on the Richardson pairing Hamiltonian. Both formalisms are based on the disentangled cluster representation of the symmetry-rotated coupled cluster wavefunction. However, they differ in the way that the disentangled clusters are solved. One approach sets up angle-dependent coupled cluster equations, while the other involves first-order ordinary differential equations. The latter approach yields energies and occupation probabilities significantly better than those of number-projected BCS and BCS coupled cluster and, when the disentangled clusters are truncated at low excitation levels, has a computational cost not too much larger than that of BCS coupled cluster. The high quality of results presented in this manuscript indicates that symmetry-projected coupled cluster is a promising method that can accurately describe both weakly and strongly correlated finite many-fermion systems.

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arXiv2017

On the norm overlap between many-body states. I. Uncorrelated overlap between arbitrary Bogoliubov product states

State-of-the-art multi-reference energy density functional calculations require the computation of norm overlaps between different Bogoliubov quasiparticle many-body states. It is only recently that the efficient and unambiguous calculation of such norm kernels has become available under the form of Pfaffians~[L. M. Robledo, Phys. Rev. C79, 021302 (2009)]. The goals of this work is (i) to propose and implement an alternative to the Pfaffian method to compute unambiguously the norm overlap between arbitrary Bogoliubov quasiparticle states and (ii) to extend the first point to explicitly correlated norm kernels at play in recently developped particle-number-restored Bogoliubov coupled-cluster (PNR-BCC) and particle-number-restored many-body perturbation (PNR-BMBPT) ab initio theories~[T. Duguet and A. Signoracci, J. Phys. G44, 015103 (2017)]. Point (i) constitutes the purpose of the present paper while point (ii) is addressed in a forthcoming companion paper. We generalize the method used in~[T. Duguet and A. Signoracci, J. Phys. G44, 015103 (2017)] to obtain the norm overlap between arbitrary Bogoliubov product states under a closed-form expression. The formula is physically intuitive, accurate, versatile and relies on elementary linear algebra operations. It equally applies to norm overlaps between Bogoliubov states of even or odd number parity. Numerical applications illustrate these features and provide a transparent representation of the content of the norm overlaps. Furthermore, the closed-form expression extends naturally to correlated overlaps at play in PNR-BCC and PNR-BMBPT. As such, the straight overlap between Bogoliubov states is the zeroth-order reduction of more involved norm kernels to be studied in the forthcoming paper.

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arXiv2017

Calculating the norm matrix to solve the A-body Schrödinger equation within a set of non-orthogonal many-body states

There are efficient many-body methods, such as the (symmetry-restored) generator coordinate method in nuclear physics, that formulate the A-body Schrödinger equation within a set of nonorthogonal many-body states. Solving the corresponding secular equation requires the evaluation of the norm matrix and thus the capacity to compute its entries consistently and without any phase ambiguity. This is not always a trivial task, e.g. it remained a long-standing problem for methods based on general Bogoliubov product states. While a solution to this problem was found recently in Ref. [L. M. Robledo, Phys. Rev. C79, 021302 (2009)], the present work introduces an alternative method that can be generically applied to other classes of states of interest in many-body physics. The method is presently exemplified in the case of Bogoliubov states and numerically illustrated on the basis of a toy model.

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arXiv2016

Ab initio calculation of the potential bubble nucleus $^{34}$Si

The possibility that an unconventional depletion in the center of the charge density distribution of certain nuclei occurs due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. We report on ab initio self-consistent Green's function calculations of one of such candidates, $^{34}$Si, together with its Z+2 neighbour $^{36}$S. Binding energies, rms radii and density distributions of the two nuclei as well as low-lying spectroscopy of $^{35}$Si, $^{37}$S, $^{33}$Al and $^{35}$P are discussed. The interpretation of one-nucleon removal and addition spectra in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input inter-nucleon interactions. The prediction regarding the (non-)existence of the bubble structure in $^{34}$Si varies significantly with the nuclear Hamiltonian used. However, demanding that the experimental charge density distribution and the root mean square radius of $^{36}$S are well reproduced, along with $^{34}$Si and $^{36}$S binding energies, only leaves the NNLO$_{\text{sat}}$ Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of $^{34}$Si, is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1/2$^-$-3/2$^-$ splitting in the spectrum of $^{35}$Si as compared to $^{37}$S.

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arXiv2016

Combining symmetry breaking and restoration with configuration interaction: a highly accurate many-body scheme applied to the pairing Hamiltonian

Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods. Methods: We formulate a truncated configuration interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two and four quasi-particle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1) symmetry is optimized in presence of the projected two and four quasi-particle excitations... The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduce exact results for N=2 and N=4. For N=(8,16,20) the error on the ground-state correlation energy is less than (0.006, 0.1, 0.15) % across the entire range of inter-nucleon coupling defining the pairing Hamiltonian and driving the normal-to-superfluid quantum phase transition. The presently proposed method offers the advantage to automatically access the low-lying spectroscopy, which it does with high accuracy. Conclusions: The numerical cost of the newly designed variational method is polynomial (N$^6$) in system size. It achieves an unprecedented accuracy on the ground-state correlation energy, effective pairing gap and one-body entropy as well as on the excitation energy of low-lying states of the attractive pairing Hamiltonian. This constitutes a strong enough motivation to envision its application to realistic nuclear Hamiltonians in view of providing a complementary, accurate and versatile ab initio description of mid-mass open-shell nuclei in the future.

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arXiv2015

Symmetry broken and restored coupled-cluster theory. II. Global gauge symmetry and particle number

We have recently extended many-body perturbation theory and coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the restoration of the angular momentum at any truncation order [T. Duguet, J. Phys. G: Nucl. Part. Phys. 42 (2015) 025107]. Following a similar route, we presently extend Bogoliubov many-body perturbation theory and Bogoliubov coupled cluster theory performed on top of a Bogoliubov reference state breaking global gauge symmetry to allow for the restoration of the particle number at any truncation order. Eventually, formalisms can be merged to handle $SU(2)$ and $U(1)$ symmetries at the same time. Several further extensions of the newly proposed many-body formalisms can be foreseen in the mid-term future. The long-term goal relates to the ab initio description of near-degenerate finite quantum systems with an open-shell character.

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arXiv2015

Non-observable nature of the nuclear shell structure. Meaning, illustrations and consequences

The concept of single-nucleon shells constitutes a basic pillar of our understanding of nuclear structure. Effective single-particle energies (ESPEs) introduced by French and Baranger represent the most appropriate tool to relate many-body observables to a single-nucleon shell structure. As briefly discussed in [T. Duguet, G. Hagen, Phys. Rev. C {\bf 85}, 034330 (2012)], the dependence of ESPEs on one-nucleon transfer probability matrices makes them purely theoretical quantities that "run" with the non-observable resolution scale $λ$ employed in the calculation. Given that ESPEs provide a way to interpret the many-body problem in terms of simpler theoretical ingredients, the goal is to specify the terms, i.e. the exact sense and conditions, in which this interpretation can be conducted meaningfully. State-of-the-art multi-reference in-medium similarity renormalization group and self-consistent Gorkov Green's function many-body calculations are employed to corroborate the formal analysis. This is done by comparing the behavior of several observables and of non-observable ESPEs (and spectroscopic factors) under (quasi) unitary similarity renormalization group transformations of the Hamiltonian parameterized by the resolution scale $λ$. The non-observable nature of the nuclear shell structure, i.e. the fact that it constitutes an intrinsically theoretical object with no counterpart in the empirical world, must be recognized and assimilated. Eventually, practitioners can refer to nuclear shells and spectroscopic factors in their analyses of nuclear phenomena if, and only if, they use consistent structure and reaction theoretical schemes based on a fixed resolution scale they have agreed on prior to performing their analysis and comparisons.

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arXiv2015

Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not strictly enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the {\it off-diagonal} energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking {\it and} restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

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arXiv2014

Symmetry broken and restored coupled-cluster theory I. Rotational symmetry and angular momentum

We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of near-degenerate finite quantum systems with an open-shell character. As such, the newly developed many-body formalism offers a wealth of potential applications and further extensions dedicated to the ab initio description of, e.g., doubly open-shell atomic nuclei and molecule dissociation. The formalism, which encompasses both single-reference coupled cluster theory and projected Hartree-Fock theory as particular cases, permits the computation of usual sets of connected diagrams while consistently incorporating static correlations through the highly non-perturbative restoration of rotational symmetry. Interestingly, the yrast spectroscopy of the system, i.e. the lowest energy associated with each angular momentum, is accessed within a single calculation. A key difficulty presently overcome relates to the necessity to handle generalized energy {\it and} norm kernels for which naturally terminating coupled-cluster expansions could be eventually obtained. The present work focuses on $SU(2)$ but can be extended to any (locally) compact Lie group and to discrete groups, such as most point groups. In particular, the formalism will be soon generalized to $U(1)$ symmetry associated with particle number conservation. This is relevant to Bogoliubov coupled cluster theory that was recently formulated and applied to singly open-shell nuclei.

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arXiv2014

Shell structure of potassium isotopes deduced from their magnetic moments

\item[Background] Ground-state spins and magnetic moments are sensitive to the nuclear wave function, thus they are powerful probes to study the nuclear structure of isotopes far from stability. \item[Purpose] Extend our knowledge about the evolution of the $1/2^+$ and $3/2^+$ states for K isotopes beyond the $N = 28$ shell gap. \item[Method] High-resolution collinear laser spectroscopy on bunched atomic beams. \item[Results] From measured hyperfine structure spectra of K isotopes, nuclear spins and magnetic moments of the ground states were obtained for isotopes from $N = 19$ up to $N = 32$. In order to draw conclusions about the composition of the wave functions and the occupation of the levels, the experimental data were compared to shell-model calculations using SDPF-NR and SDPF-U effective interactions. In addition, a detailed discussion about the evolution of the gap between proton $1d_{3/2}$ and $2s_{1/2}$ in the shell model and {\it{ab initio}} framework is also presented. \item[Conclusions] The dominant component of the wave function for the odd-$A$ isotopes up to $^{45}$K is a $π1d_{3/2}^{-1}$ hole. For $^{47,49}$K, the main component originates from a $π2s_{1/2}^{-1}$ hole configuration and it inverts back to the $π1d_{3/2}^{-1}$ in $^{51}$K. For all even-$A$ isotopes, the dominant configuration arises from a $π1d_{3/2}^{-1}$ hole coupled to a neutron in the $ν1f_{7/2}$ or $ν2p_{3/2}$ orbitals. Only for $^{48}$K, a significant amount of mixing with $π2s_{1/2}^{-1} \otimes ν(pf)$ is observed leading to a $I^π=1^{-}$ ground state. For $^{50}$K, the ground-state spin-parity is $0^-$ with leading configuration $π1d_{3/2}^{-1} \otimes ν2p_{3/2}^{-1}$.

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arXiv2013

Leading chiral three-nucleon forces along isotope chains in the calcium region

Three-nucleon forces (3NFs), and in particular terms of the Fujita-Miyazawa type, strongly influence the structure of neutron-rich exotic isotopes. Ab-initio calculations have shown that chiral two- and three-nucleon interactions correctly reproduce binding energy systematics and neutron driplines of oxygen and nearby isotopes. Exploiting the novel self-consistent Gorkov-Green's function approach, we present the first investigation of Ar, K, Ca, Sc and Ti isotopic chains. Leading chiral 3N interactions are mandatory to reproduce the trend of binding energies throughout these chains and to obtain a good description of two-neutron separation energies. At the same time, nuclei in this mass region are systematically overbound by about 40 MeV and the $N=20$ magic gap is significantly overestimated. We conclude that ab-initio many-body calculations of mid-mass isotopic chains challenge modern theories of elementary nuclear interactions.

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arXiv2013

Ab-initio self-consistent Gorkov-Green's function calculations of semi-magic nuclei - II. Numerical implementation at second order with a two-nucleon interaction

The newly developed Gorkov-Green's function approach represents a promising path to the ab initio description of medium-mass open-shell nuclei. We discuss the implementation of the method at second order with a two-body interaction, with particular attention to the numerical solution of Gorkov's equation. Different sources of theoretical error and degrees of self-consistency are investigated. We show that Krylov projection techniques with a multi-pivot Lanczos algorithm efficiently handle the growth of poles in the one-body Green's function when Gorkov's equation is solved self-consistently. The end result is a tractable, accurate and gently scaling ab initio scheme applicable to full isotopic chains in the medium-mass region.

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