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arXiv:1610.04063 · Physical Review C

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

J. Ripoche, Denis Lacroix A, D. Gambacurta, J.-P. Ebran, T. Duguet

Published Jan 24, 2017• 21 citations
arXivHTMLPDF

Abstract

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 $N$-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks $\text{U}(1)$ 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 $N=2$ and $N=4$. For $N=(8,\phantom{\rule{0.16em}{0ex}}16,\phantom{\rule{0.16em}{0ex}}20)$, 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 (${N}^{6}$) 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.

DOI
10.1103/physrevc.95.014326

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Background: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further addressed by implementing variants based on the concept of spontaneous symmetry breaking (and restoration). These methods typically access ground states properties and some restricted aspects of spectroscopy.Purpose: In order to access the spectroscopy of open-shell nuclei more systematically while controlling the numerical cost, we design a novel many-body method that combines the merit of breaking and restoring symmetries with those brought about by low-rank individual excitations.Methods: The recently proposed truncated configuration-interaction method based on optimized symmetry-broken and -restored states is extended to the $\text{SU}(2)$ group associated with total angular momentum. Dealing more specifically with the Lipkin Hamiltonian, the present study focuses on the breaking and the restoration of the $z$-signature symmetry associated with a discrete subgroup of $\text{SU}(2)$. The highly-truncated $N$-body Hilbert subspace within which the Hamiltonian is diagonalized is spanned by a $z$-signature broken and restored Slater determinant vacuum and associated low-rank, e.g., one-particle/one-hole and two-particle/two-hole, excitations. Furthermore, the extent by which the symmetry-unrestricted vacuum breaks $z$-signature symmetry is optimized in the presence of projected low-rank particle-hole excitations. The quality of the method is gauged against exact ground- and excited-state eigenenergies for a large range of values of the two-body interaction strength. Furthermore, results are compared to those obtained from the generator coordinate method, the random-phase approximation, and the self-consistent (second) random-phase approximation.Results: The proposed method provides an excellent reproduction of the ground-state energy and of low-lying excitation energies of various $z$ signatures and total angular momenta across the full range of internucleon coupling defining the Lipkin Hamiltonian and driving the normal-to-deformed quantum phase transition. In doing so, the successive benefits of (i) breaking the symmetry, (ii) restoring the symmetry, (iii) including low-rank particle-hole excitations, and (iv) optimizing the amount by which the underlying vacuum breaks the symmetry are illustrated. While the generator coordinate method, built on the same deformed vacua, provides results of similar quality, this is not the case for the symmetry-restricted random-phase and self-consistent (second) random-phase approximations in the strongly interacting regime.Conclusions: The numerical cost of the newly designed variational method is polynomial with respect to the system size. It achieves a good accuracy on the ground-state energy and the low-lying spectroscopy for both weakly and strongly interacting systems. The present study confirms the results obtained previously for the attractive pairing Hamiltonian in connection with the breaking and restoration of $\text{U}(1)$ global gauge symmetry. These two studies constitute a strong motivation to apply this method to realistic nuclear Hamiltonians in view of providing a complementary, accurate and versatile ab initio description of mid-mass open-shell nuclei.

arXiv:1712.03101•Physical Review C•Jun 21, 2018•10 citations

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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 ${N}_{\text{max}}=6$ spherical harmonic oscillator basis for $^{16,18}\mathrm{O}$ and $^{18}\mathrm{Ne}$ in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while $^{20}\mathrm{O}$ and $^{20}\mathrm{Mg}$ 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.

arXiv:1412.2696•Physical Review C•Jun 29, 2015•96 citations

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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.

arXiv:1712.01673•Dec 5, 2017•2 citations

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Ripoche, J., A. Tichai, T. Duguet

The reach of ab initio many-body theories is rapidly extending over the nuclear chart. However, dealing fully with three-nucleon, possibly four-nucleon, interactions makes the solving of the A-body Schrodinger equation particularly cumbersome, if not impossible beyond a certain nuclear mass. Consequently, ab initio calculations of mid-mass nuclei are typically performed on the basis of the so-called normal-ordered two-body (NO2B) approximation that captures dominant effects of three-nucleon forces while effectively working with two-nucleon operators. A powerful idea currently employed to extend ab initio calculations to open-shell nuclei consists of expanding the exact solution of the A-body Schrodinger equation while authorizing the approximate solution to break symmetries of the Hamiltonian. In this context, operators are normal ordered with respect to a symmetry-breaking reference state such that proceeding to a naive truncation may lead to symmetry-breaking approximate operators. The purpose of the present work is to design a normal-ordering approximation of operators that is consistent with the symmetries of the Hamiltonian while working in the context of symmetry broken (and potentially restored) methods. Focusing on many-body formalisms in which U(1) global-gauge symmetry associated with particle-number conservation is broken (and potentially restored), a particle-number-conserving normal-orderedk-body (PNOkB) approximation of an arbitrary N-body operator is designed on the basis of Bogoliubov reference states. A numerical test based on particle-number-projected Hartree-Fock-Bogoliubov calculations permits to check the particle-number conserving/violating character of a given approximation to a particle-number conserving operator. The PNOkB approximation of an arbitrary N-body operator is formulated. Based on this systematic approach, it is demonstrated that naive extensions of the normal-ordered two-body (NO2B) approximation employed so far on the basis of symmetry-conserving reference states lead to particle non-conserving operators. Alternatively, the PNOkB procedure is now available to generate particle-number-conserving approximate operators. The formal analysis is validated numerically. Using the presently proposed PNOkB approximation, ab initio calculations based on symmetry-breaking and restored formalisms can be safely performed. The future formulation of an angular-momentum-conserving normal-ordered k-body approximation based on deformed Slater determinant or Bogoliubov reference states is envisioned.

•Feb 1, 2020•20 citations
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: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further addressed by implementing variants based on the concept of spontaneous symmetry breaking (and restoration). These methods typically access ground states properties and some restricted aspects of spectroscopy.Purpose: In order to access the spectroscopy of open-shell nuclei more systematically while controlling the numerical cost, we design a novel many-body method that combines the merit of breaking and restoring symmetries with those brought about by low-rank individual excitations.Methods: The recently proposed truncated configuration-interaction method based on optimized symmetry-broken and -restored states is extended to the SU(2)\text{SU}(2)SU(2) group associated with total angular momentum. Dealing more specifically with the Lipkin Hamiltonian, the present study focuses on the breaking and the restoration of the zzz-signature symmetry associated with a discrete subgroup of SU(2)\text{SU}(2)SU(2). The highly-truncated NNN-body Hilbert subspace within which the Hamiltonian is diagonalized is spanned by a zzz-signature broken and restored Slater determinant vacuum and associated low-rank, e.g., one-particle/one-hole and two-particle/two-hole, excitations. Furthermore, the extent by which the symmetry-unrestricted vacuum breaks zzz-signature symmetry is optimized in the presence of projected low-rank particle-hole excitations. The quality of the method is gauged against exact ground- and excited-state eigenenergies for a large range of values of the two-body interaction strength. Furthermore, results are compared to those obtained from the generator coordinate method, the random-phase approximation, and the self-consistent (second) random-phase approximation.Results: The proposed method provides an excellent reproduction of the ground-state energy and of low-lying excitation energies of various zzz signatures and total angular momenta across the full range of internucleon coupling defining the Lipkin Hamiltonian and driving the normal-to-deformed quantum phase transition. In doing so, the successive benefits of (i) breaking the symmetry, (ii) restoring the symmetry, (iii) including low-rank particle-hole excitations, and (iv) optimizing the amount by which the underlying vacuum breaks the symmetry are illustrated. While the generator coordinate method, built on the same deformed vacua, provides results of similar quality, this is not the case for the symmetry-restricted random-phase and self-consistent (second) random-phase approximations in the strongly interacting regime.Conclusions: The numerical cost of the newly designed variational method is polynomial with respect to the system size. It achieves a good accuracy on the ground-state energy and the low-lying spectroscopy for both weakly and strongly interacting systems. The present study confirms the results obtained previously for the attractive pairing Hamiltonian in connection with the breaking and restoration of U(1)\text{U}(1)U(1) global gauge symmetry. These two studies constitute a strong motivation to apply this method to realistic nuclear Hamiltonians in view of providing a complementary, accurate and versatile ab initio description of mid-mass open-shell nuclei.
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.
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 mmm 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{N}_{\text{max}}=6Nmax​=6 spherical harmonic oscillator basis for 16,18O^{16,18}\mathrm{O}16,18O and 18Ne^{18}\mathrm{Ne}18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20O^{20}\mathrm{O}20O and 20Mg^{20}\mathrm{Mg}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.
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.
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.
The reach of ab initio many-body theories is rapidly extending over the nuclear chart. However, dealing fully with three-nucleon, possibly four-nucleon, interactions makes the solving of the A-body Schrodinger equation particularly cumbersome, if not impossible beyond a certain nuclear mass. Consequently, ab initio calculations of mid-mass nuclei are typically performed on the basis of the so-called normal-ordered two-body (NO2B) approximation that captures dominant effects of three-nucleon forces while effectively working with two-nucleon operators. A powerful idea currently employed to extend ab initio calculations to open-shell nuclei consists of expanding the exact solution of the A-body Schrodinger equation while authorizing the approximate solution to break symmetries of the Hamiltonian. In this context, operators are normal ordered with respect to a symmetry-breaking reference state such that proceeding to a naive truncation may lead to symmetry-breaking approximate operators. The purpose of the present work is to design a normal-ordering approximation of operators that is consistent with the symmetries of the Hamiltonian while working in the context of symmetry broken (and potentially restored) methods. Focusing on many-body formalisms in which U(1) global-gauge symmetry associated with particle-number conservation is broken (and potentially restored), a particle-number-conserving normal-orderedk-body (PNOkB) approximation of an arbitrary N-body operator is designed on the basis of Bogoliubov reference states. A numerical test based on particle-number-projected Hartree-Fock-Bogoliubov calculations permits to check the particle-number conserving/violating character of a given approximation to a particle-number conserving operator. The PNOkB approximation of an arbitrary N-body operator is formulated. Based on this systematic approach, it is demonstrated that naive extensions of the normal-ordered two-body (NO2B) approximation employed so far on the basis of symmetry-conserving reference states lead to particle non-conserving operators. Alternatively, the PNOkB procedure is now available to generate particle-number-conserving approximate operators. The formal analysis is validated numerically. Using the presently proposed PNOkB approximation, ab initio calculations based on symmetry-breaking and restored formalisms can be safely performed. The future formulation of an angular-momentum-conserving normal-ordered k-body approximation based on deformed Slater determinant or Bogoliubov reference states is envisioned.