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arXiv:2212.14313 · Physical review. B./Physical review. B

Reduced basis emulation of pairing in finite systems

V. Baran, D. Nichita

Published Apr 7, 2023• 10 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevb.107.144503

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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.
We present a methodology to investigate phase diagrams of quantum models based on the principle of the reduced basis method (RBM). The RBM is built from a few ground-state snapshots, i.e., lowest eigenvectors of the full system Hamiltonian computed at well-chosen points in the parameter space of interest. We put forward a greedy strategy to assemble such a small-dimensional basis, i.e., to select where to spend the numerical effort needed for the snapshots. Once the RBM is assembled, physical observables required for mapping out the phase diagram (e.g., structure factors) can be computed for any parameter value with a modest computational complexity, considerably lower than the one associated to the underlying Hilbert space dimension. We benchmark the method in two test cases, a chain of excited Rydberg atoms and a geometrically frustrated antiferromagnetic two-dimensional lattice model, and illustrate the accuracy of the approach. In particular, we find that the ground-state manifold can be approximated to sufficient accuracy with a moderate number of basis functions, which increases very mildly when the number of microscopic constituents grows-in stark contrast to the exponential growth of the Hilbert space needed to describe each of the few snapshots. A combination of the presented RBM approach with other numerical techniques circumventing even the latter big cost, e.g., tensor network methods, is a tantalizing outlook of this work.
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 GGG-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.
Reduced-basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced-basis methods have only been recently introduced into nuclear physics. In this Letter we build an emulator to study the single-particle structure of atomic nuclei. By scaling a suitable mean-field Hamiltonian, a ``universal'' reduced basis is constructed capable of accurately and efficiently reproduce the entire single-particle spectrum of a variety of nuclei. Indeed, the reduced-basis model reproduces both ground- and excited-state energies as well as the associated wave functions with remarkable accuracy. Our results bode well for more demanding applications that use Bayesian optimization to calibrate nuclear energy density functionals.
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test.Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme.Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total NNN-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1)\text{U}(1)U(1) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. 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 reproduces exact results for N=2N=2N=2 and N=4N=4N=4. For N=(8,16,20)N=(8,\phantom{\rule{0.16em}{0ex}}16,\phantom{\rule{0.16em}{0ex}}20)N=(8,16,20), the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of internucleon coupling defining the pairing Hamiltonian and driving the normal-to-superfluid quantum phase transition. The presently proposed method offers the advantage of automatic access to the low-lying spectroscopy, which it does with high accuracy.Conclusions: The numerical cost of the newly designed variational method is polynomial (N6{N}^{6}N6) in system size. This method achieves unprecedented accuracy for the ground-state correlation energy, effective pairing gap, and one-body entropy as well as for the excitation energy of low-lying states of the attractive pairing Hamiltonian. This constitutes a sufficiently strong 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.
Background: The quasiparticle random-phase approximation (QRPA) within nuclear density functional theory provides a powerful framework for describing collective excitations. Although the finite-amplitude method (FAM) efficiently solves the QRPA problem, repeated calculations for different external-field parameters remain computationally demanding. Purpose: We construct a reduced basis method (RBM)-based emulator for the FAM that treats the complex energy of the external field as a model parameter to efficiently reproduce FAM amplitudes and QRPA eigenmodes. Methods: High-fidelity FAM calculations are performed at a small set of training points in the complex-energy plane. The resulting FAM amplitudes form a non-orthogonal reduced basis. A variational equation yields an emulator that can predict the response at arbitrary complex energies and QRPA eigensolutions without additional full FAM calculations. Results: The RBM emulator accurately reproduces FAM strength distributions in both giant-resonance and low-energy regions when the relevant energy domain is covered by the training set. It also reproduces imaginary QRPA modes associated with shape instabilities of the HFB state. Applied to the Kπ=0+K^π=0^+Kπ=0+ mode of rare-earth Dy isotopes in a realistic model space, the emulator reproduces strength distributions and the lowest 0+0^+0+ collective states with precision comparable to full FAM calculations, reducing the computational cost by more than an order of magnitude. Conclusions: The RBM provides an efficient and accurate FAM emulator. Its ability to reproduce giant-resonance, low-energy, and imaginary-energy modes at drastically reduced computational cost makes it promising for density-functional optimization, calculations of collective inertia, and large-scale surveys of nuclear collective excitations.
Effective field theories have established themselves as key pillars of modern nuclear physics. They enable a quantitative understanding of the strong nuclear force, provided low-energy constants that parametrize short-distance physics can be determined from experimental data. This, however, often becomes prohibitively expensive due to a significant computational cost of solving the A-body problem. The computational challenge is particularly severe for three-body forces, which are at the frontier of nuclear and atomic physics and play an important role in the equation of state of neutron stars. Here we prove that for a parametric low-rank update of a Hamiltonian, the A-body problem at a fixed energy exactly reduces to a low-dimensional matrix equation regardless of the size of the Hilbert space. As a proof-of-principle, we present exact and computationally cheap snapshot-based emulators for few-body scattering and bound states. Unlike alternatives, our emulators can be used far away from the snapshot region without loss of precision and yield accurate results for parameter values not accessible using conventional solution techniques. Our approach is not restricted by the interaction type, number of particles, and methods for generating snapshots and can be applied to mitigate the computational burden of the A-body problem to a broad class of problems in nuclear, atomic, and molecular physics.