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≈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.
The last few decades in nuclear structure theory have seen a rapid expansion of ab initio theories, aiming at describing the properties of nuclei starting from the inter-nucleonic interaction. Such an expansion relied both on the tremendous growth of computing power and novel formal developments. This work focuses on the development of the recently proposed Bogoliubov Many-Body Perturbation Theory that relies on a particle-number-breaking reference state to tackle singly open-shell nuclei. The formalism is first described in details, and diagrammatic and algebraic contributions are derived up to second order. Its link to standard Many-Body Perturbation Theory is made explicit, as well as its connexion to Bogoliubov Coupled-Cluster theory. An automated extension to higher orders based on graph theory methods is then detailed, and the ADG numerical program generating and evaluating BMBPT diagrams at arbitrary order is introduced. Such a formal development carries implications that are not restricted to the present work, as the developed methods can be applied to other many-body methods. Finally, first numerical results obtained for oxygen, calcium and nickel isotopes are presented. They establish BMBPT as a method of interest for large-scale computations of isotopic or isotonic chains in the mid-mass sector of the nuclear chart.
Given elementary inter-nucleon interactions,the resolution of the A-body Schrödinger equation gives access to the properties of the nuclear eigenstates. Many-body perturbation theory (MBPT) based on a Hartree-Fock mean field allows one to treat the dynamical correlations at play in doubly-closed-shell nuclei. Beyond shell closures,breaking U(1) symmetry associated with the conservation of neutron and proton numbers further permits to capture static correlations at the meanfield level and to formulate the well-behaved Bogoliubov many-body perturbation theory (BMBPT).Nevertheless, BMBPT results show contaminations associated with the broken symmetry that is only emergent on finite quantum system such as theatomic nucleus. Thus, the restoration of U(1) symmetry beyond the mean field is necessary for acorrect description and gives rise to the projected BMBPT method (PBMBPT). The goal is to implement PBMBPT in order to perform ab initio calculations of singly-open-shell mid-mass nuclei.The present work provides systematic solutions to the formal and technical problems arising during the implementation of PBMBPT: an automatic and safe method to generate PBMBPT diagrams and associated expressions, a framework to calculate other observables than the energy, an extension of the normal ordering approximation to symmetry breaking methods as well as an automatic and safe tool for spherical reduction of tensor networks.
Background: The variational Hartree-Fock-Bogoliubov (HFB) mean-field theory is the starting point of various (ab initio) many-body methods dedicated to superfluid systems. In this context, pairing correlations may be driven towards zero either on purpose via HFB calculations constrained on, e.g., the particle-number variance or simply because internucleon interactions cannot sustain pairing correlations in the first place in, e.g., closed-shell systems. While taking this limit constitutes a text-book problem when the system is of closed-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.Purpose: The present work demonstrates that the zero-pairing limit of an HFB state is well-defined independently of the average particle number
A it is constrained to. Still, the nature of the limit state is shown to depend on the regime, i.e., on whether the nucleus characterizes as a closed-shell or an open-shell system when taking the limit. Finally, the consequences of the zero-pairing limit on Bogoliubov many-body perturbation theory (BMBPT) calculations performed on top of the HFB reference state are illustrated.Methods: The zero-pairing limit of a HFB state constrained to carry an arbitrary (integer) number of particles
A on average is worked out analytically and realized numerically using a two-nucleon interaction derived within the frame of chiral effective field theory.Results: The zero-pairing limit of the 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. First, the textbook situation is recovered for closed-shell systems, i.e., the limit state is reached for a finite value of the pairing strength (the well-known BardeenCooperSchrieffer (BCS) collapse) and takes the form of a single Slater determinant displaying (i) zero pairing energy, (ii) nondegenerate elementary excitations, and (iii) zero particle-number variance. Contrarily, a nonstandard situation is obtained for open-shell systems, i.e., the limit state is only reached for a zero value of the pairing interaction (no BCS collapse) and takes the form of a specific finite linear combination of Slater determinants displaying (a) a nonzero pairing energy, (b) degenerate elementary excitations, and (c) a nonzero particle-number variance for which an analytical formula is derived. This nonzero particle-number variance acts as a lower bound that depends in a specific way on the number of valence nucleons and on the degeneracy of the valence shell. All these findings are confirmed and illustrated numerically. Last but not least, BMBPT calculations of closed-shell (open-shell) nuclei are shown to be well-defined (ill-defined) in the zero-pairing limit.Conclusions: While HFB theory has been intensively scrutinized formally and numerically over the last decades, it still uncovers unknown and somewhat unexpected features. In the present paper, the zero-pairing limit of a HFB state carrying an arbitrary number of particles has been worked out and shown to lead to drastic differences and consequences depending on the closed-shell or open-shell nature of the system in that limit. From a general perspective, the present analysis demonstrates that HFB theory does not reduce to HF theory when the pairing field is driven to zero in the HFB Hamiltonian matrix.
Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass $A\ensuremath{\approx}130$ on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking.Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed within the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory.Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in
m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation.Results: Proof-of-principle calculations in an
Nmax=6 spherical harmonic oscillator basis for
16,18O and
18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while
20O and
20Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively constant for all five nuclei, in both the Hartree-Fock-Bogoliubov and BCCD approximations.Conclusions: The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e., potentially to reach several hundred additional midmass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei. Short-term goals include the implementation of three-nucleon forces at the normal-ordered two-body level. Midterm extensions include the approximate treatment of triples corrections and the development of the equation-of-motion methodology to treat both excited states and odd nuclei. Long-term extensions include exact restoration of U(1) and SU(2) symmetries.
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly efficient encoding scheme, based on collective like-nucleon pairing modes, reduces the qubit requirements by half and avoids the non-local operator strings of standard fermion-to-qubit mappings. While this quasiparticle framework provides accurate results for semimagic nuclei, it does not adequately describe open-shell systems where proton-neutron correlations become important. In this work, we apply Brillouin-Wigner perturbation theory to systematically improve the quasiparticle description of open-shell nuclei in the
sd shell, reaching an energy relative error below
0.2% compared to the nuclear shell model. Furthermore, to make the effective Hamiltonian suitable for quantum simulation, we introduce a mean-field Hartree-Fock approximation of the non-quasiparticle resolvent, achieving ground-state energies typically within
2% of the exact shell-model result. This represents a systematic improvement over the bare quasiparticle Hamiltonian while remaining within the reach of near-term quantum devices.