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arXiv:1712.01673

Richardson-Gaudin Configuration-Interaction for nuclear pairing correlations

Stijn De Baerdemacker, Pieter W. Claeys, Jean-Sébastien Caux, Dimitri Van Neck, Paul W. Ayers

Published Dec 5, 2017• 2 citations
arXivHTMLPDF

Abstract

Background: The nuclear many-body system is a strongly correlated quantum system, posing serious challenges for perturbative approaches starting from uncorrelated reference states. The last decade has witnessed considerable progress in the accurate treatment of pairing correlations, one of the major components in medium-sized nuclei, reaching accuracies below the 1% level of the correlation energy. Purpose: Development of a quantum many-body method for pairing correlations that is (a) competitive in the 1% error range, and (b) can be systematically improved with a fast (exponential) convergence rate. Method: The present paper capitalizes upon ideas from Richardson-Gaudin integrability. The proposed method is a two-step approach. The first step consists of the optimization of a Richardson-Gaudin ground state as variational trial state. At the second step, the complete set of excited states on top of this Richardson-Gaudin ground state is used as an optimal basis for a Configuration Interaction method in an increasingly large effective Hilbert space. Results: The performance of the variational Richardson-Gaudin (varRG) and Richardson-Gaudin Configuration Interaction (RGCI) method is benchmarked against exact results using an effective $G$-matrix interaction for the Sn region. The varRG already reaches accuracies around the 1% level of the correlation energies, and the RGCI step sees an additional improvement scaling exponentially with the size of the effective Hilbert space. Conclusions: The Richardson-Gaudin models of integrability provide an optimized complete basis set for pairing correlations.

DOI
10.48550/arxiv.1712.01673

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We present a variational method for approximating the ground state of spin models close to (Richardson-Gaudin) integrability. This is done by variationally optimizing eigenstates of integrable Richardson-Gaudin models, where the toolbox of integrability allows for an efficient evaluation and minimization of the energy functional. The method is shown to return exact results for integrable models and improve substantially on perturbation theory for models close to integrability. For large integrability-breaking interactions, it is shown how (avoided) level crossings necessitate the use of excited states of integrable Hamiltonians in order to accurately describe the ground states of general nonintegrable models.
In recent years, reduced-basis methods (RBMs) have been adapted to the many-body eigenvalue problem and they have been used, largely in nuclear physics, as fast emulators able to bypass expensive direct computations while still providing highly accurate results. This work is meant to show that the RBM is an efficient and accurate emulator for the strong correlations induced by the pairing interaction in a variety of finite systems like ultrasmall superconducting grains, interacting topological superfluids, and mesoscopic hybrid superconductor-semiconductor devices, all of which require an expensive, beyond-mean-field, particle-number conserving description. These systems are modeled by the number-conserving Richardson pairing Hamiltonian and its appropriate generalizations. Their ground state is solved for exactly using the density matrix renormalization group. The reduced basis is assembled iteratively from a small number of exact ground-state vectors, well-chosen from across the relevant parameter space using a fast estimate of the emulation error and a greedy local optimization algorithm. The RBM emulation is found to accurately describe the weak-to-strong pairing crossover in small grains, the third-order topological phase transition of the interacting Richardson-Kitaev chain, and the complex charge stability diagram of a hybrid quantum dot--superconductor device. For all considered systems the emulation error decreases exponentially with the reduced-basis dimensionality. The number of basis vectors necessary to reach a fixed emulation accuracy only shows a modest linear growth with increasing system size. RBMs are confirmed to be cheap and accurate emulators for the widely encountered superconducting phenomena. Capable of providing orders of magnitude computational speedup with respect to approaches based only on traditional many-body solvers, they open new possibilities in building and solving models of interacting many-body systems and in better interfacing them with experimental design and data analysis.
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.
Richardson-Gaudin states provide a basis of the Hilbert space for strongly correlated electrons. In this study, optimal expressions for the transition density matrix elements between Richardson-Gaudin states are obtained with a cost comparable with the corresponding reduced density matrix elements. Analogues of the Slater-Condon rules are identified based on the number of near-zero singular values of the RG state overlap matrix. Finally, a perturbative approach is shown to be close in quality to a configuration interaction of Richardson-Gaudin states while being feasible to compute.
Integrable systems take a special niche in quantum many-body systems. Due to the underlying algebraic structure, it is possible to capture all the quantum correlations exactly within a Bethe Ansatz wavefunction at a favourably scaling computational cost. Richardson [1] and Gaudin [2] have shown that the reduced Bardeen-Cooper-Schrieffer (BCS) Hamiltonian of superconductivity [3] is integrable and that the Bethe Ansatz state corresponds to a product wave function of generalized Cooper pairs [4]. In this formulation, the Bethe ansatz state is equivalent to a non-orthogonal geminal, which is widely used in quantum chemistry to describe electron pair correlations in atoms and molecules [5]. Inspired by Richardson-Gaudin integrable systems, it is possible to construct classes of non-orthogonal geminals, allowing for an accurate description of realistic and non-integrable strongly correlated atoms and molecules, while retaining the favorable computational scaling [6, 7]. In this contribution, I will discuss Richardson-Gaudin integrability and why it is useful for strongly correlated systems.