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# Shape Coexistence in the Relativistic Hartree-Bogoliubov approach

## I Introduction

Nuclear structure models based on the relativistic mean-field approximation have been successfully employed in the description of ground-state properties of nuclei all over the periodic table. By adjusting a minimal set of model parameters, meson masses and coupling constants, to binding energies and radii of few spherical closed shell nuclei, it has been possible to perform detailed structure calculation of a large number of spherical and deformed nuclei . More recently, the relativistic mean-field framework has also been used in studies of nuclear structure phenomena in exotic nuclei far from the valley of $`\beta `$\- stability and of the physics of the drip lines. In particular, the Relativistic Hartree-Bogoliubov model encloses a unified description of mean-field and pairing correlations, and we have used this model to calculate ground-state properties of exotic nuclei with extreme isospin values: the halo phenomenon in light nuclei , properties of light neutron-rich nuclei , the reduction of the effective single-nucleon spin-orbit potential in nuclei close to the drip-lines , properties of neutron-rich Ni and Sn isotopes , the location of the proton drip-line from $`Z=31`$ to $`Z=73`$ and the phenomenon of ground-state proton radioactivity .

On the other hand, it is still an open problem how far from stability can one extrapolate the predictions of standard relativistic mean-field effective interactions. The question is how well can effective interactions, which are adjusted to global properties of spherical closed shell nuclei, describe the structure of nuclei far from stability, or predict new phenomena in nuclei with extreme isospin values. It is well known, for example, that various non-relativistic and relativistic mean-field models differ significantly in the prediction of the exact location of the neutron drip-line. This is, of course, related to different isovector properties of various effective interactions. In general, on cannot expect standard mean-field models to accurately describe the properties which crucially depend on the proton and neutron single-particle spectra. An important example is the suppression of shell effects and the related phenomenon of deformation and shape coexistence.

A number of theoretical analyses of shell quenching and shape coexistence phenomena have been performed in the relativistic mean-field framework. In Ref.  we have studied the dissolution of the spherical N=28 shell gap in neutron-rich nuclei. By performing constrained Relativistic Hartree-Bogoliubov calculations, we have shown how the strong reduction of the gap between the neutron $`1f_{7/2}`$ orbital and the $`2p_{3/2}`$, $`2p_{1/2}`$ levels results in deformed ground states and shape coexistence in neutron-rich Si, S and Ar isotopes, in excellent agreement with experimental data. On the proton-rich side, the relativistic mean-field model has been employed in studies of shape coexistence in neutron-deficient Pt, Hg and Pb isotopes . However, as has been pointed out in Ref. , the results of these studies were at variance with experimental data, especially their predictions of deformed ground states in Pb isotopes, and of prolate and superdeformed ground states in Hg isotopes. In a very recent analysis of the $`Z=82`$ shell closure in neutron-deficient Pb isotopes , relativistic mean-field calculations again predicted deformed ground-states in some Pb isotopes, in contradiction with experiment.

In this work we employ the Relativistic Hartree-Bogoliubov model in the analysis of shape coexistence phenomena in neutron-deficient Hg and Pb isotopes. Although standard relativistic mean-field forces do not reproduce the experimental data on ground state properties, it is indeed possible to construct effective interactions which consistently describe binding energies, radii and quadrupole deformations of neutron-deficient nuclei in this mass region. In addition to bulk properties, also the sizes of spherical gaps in the single-nucleon spectra have to be taken into account when adjusting the parameters of such an effective interaction. The spherical magic and semi-magic gaps determine the relative excitation energies of coexisting minima based on different intruder configurations.

Section II contains an outline of the Relativistic Hartree-Bogoliubov model. The problem of the relativistic effective interaction and shape coexistence in neutron deficient Hg and Pb isotopes is discussed in Section III. The results are summarized in Section IV.

## II Outline of the Relativistic Hartree-Bogoliubov Model

In the relativistic framework a nucleus is described as a collection of nucleons that interact by the exchange of effective mesons. The lowest order of the quantum field theory is the mean-field approximation: the meson field operators are replaced by their expectation values. The sources of the meson fields are defined by the nucleon densities and currents. The nucleons move independently in the mean-field potential which originates from the nucleon-nucleon interaction. The ground state of a nucleus corresponds to the stationary self-consistent solution of the coupled system of Dirac and Klein-Gordon equations

$$\left\{i𝜶\mathbf{}+\beta (m+g_\sigma \sigma )+g_\omega \omega ^0+g_\rho \tau _3\rho _3^0+e\frac{(1\tau _3)}{2}A^0\right\}\psi _i=\epsilon _i\psi _i.$$
(1)
$`\left[\mathrm{\Delta }+m_\sigma ^2\right]\sigma (𝐫)`$ $`=`$ $`g_\sigma \rho _s(𝐫)g_2\sigma ^2(𝐫)g_3\sigma ^3(𝐫)`$ (2)
$`\left[\mathrm{\Delta }+m_\omega ^2\right]\omega ^0(𝐫)`$ $`=`$ $`g_\omega \rho _v(𝐫)`$ (3)
$`\left[\mathrm{\Delta }+m_\rho ^2\right]\rho ^0(𝐫)`$ $`=`$ $`g_\rho \rho _3(𝐫)`$ (4)
$`\mathrm{\Delta }A^0(𝐫)`$ $`=`$ $`e\rho _p(𝐫),`$ (5)
The single-nucleon dynamics is described by the Dirac equation (1). $`\sigma `$, $`\omega `$, and $`\rho `$ are the meson fields, and $`A`$ denotes the electromagnetic potential. $`g_\sigma `$, $`g_\omega `$, and $`g_\rho `$ are the corresponding coupling constants for the mesons to the nucleon. $`g_2`$ and $`g_3`$ are the coefficients of the non-linear $`\sigma `$ terms which introduce an effective density dependence in the potential. Due to charge conservation, only the 3rd-component of the isovector rho meson contributes. The source terms in equations (2) to (5) are sums of bilinear products of baryon amplitudes with positive energy (no-sea approximation).

In addition to the self-consistent mean-field potential, pairing correlations have to be included in order to describe ground-state properties of open-shell nuclei. For spherical and deformed nuclei not too far from the stability line, pairing is often treated phenomenologically in the simple BCS approximation . However, the BCS model presents only a poor approximation for exotic nuclei far from the valley of $`\beta `$-stability . The structure of weakly bound nuclei necessitates a unified and self-consistent treatment of mean-field and pairing correlations. In particular, the Relativistic Hartree-Bogoliubov (RHB) model represents a relativistic extension of the Hartree-Fock-Bogoliubov (HFB) framework. In the RHB model the ground state of a nucleus $`|\mathrm{\Phi }>`$ is represented by the product of independent single-quasiparticle states. These states are eigenvectors of the generalized single-nucleon Hamiltonian which contains two average potentials: the self-consistent mean-field $`\widehat{\mathrm{\Gamma }}`$ which encloses all the long range particle-hole (ph) correlations, and a pairing field $`\widehat{\mathrm{\Delta }}`$ which sums up the particle-particle (pp) correlations. In the Hartree approximation for the self-consistent mean field, the relativistic Hartree-Bogoliubov equations read

$`\left(\begin{array}{cc}\widehat{h}_Dm\lambda & \widehat{\mathrm{\Delta }}\\ \widehat{\mathrm{\Delta }}^{}& \widehat{h}_D+m+\lambda \end{array}\right)\left(\begin{array}{c}U_k(𝐫)\\ V_k(𝐫)\end{array}\right)=E_k\left(\begin{array}{c}U_k(𝐫)\\ V_k(𝐫)\end{array}\right).`$ (6)
where $`\widehat{h}_D`$ is the single-nucleon Dirac Hamiltonian (1), and $`m`$ is the nucleon mass. The chemical potential $`\lambda `$ has to be determined by the particle number subsidiary condition in order that the expectation value of the particle number operator in the ground state equals the number of nucleons. $`\widehat{\mathrm{\Delta }}`$ is the pairing field. The column vectors denote the quasi-particle spinors and $`E_k`$ are the quasi-particle energies. In most applications of the RHB model a phenomenological pairing interaction has been used: the pairing part of the Gogny force

$$V^{pp}(1,2)=\underset{i=1,2}{}e^{((𝐫_1𝐫_2)/\mu _i)^2}(W_i+B_iP^\sigma H_iP^\tau M_iP^\sigma P^\tau ),$$
(7)
with the set D1S  for the parameters $`\mu _i`$, $`W_i`$, $`B_i`$, $`H_i`$ and $`M_i`$ $`(i=1,2)`$.

The RHB equations are solved self-consistently, with potentials determined in the mean-field approximation from solutions of Klein-Gordon equations for the meson fields. The Dirac-Hartree-Bogoliubov equations and the equations for the meson fields are solved by expanding the nucleon spinors $`U_k(𝐫)`$ and $`V_k(𝐫)`$, and the meson fields in terms of the eigenfunctions of a deformed axially symmetric oscillator potential. A detailed description of the Relativistic Hartree-Bogoliubov model for deformed nuclei can be found in Ref. .

## III Shape coexistence in neutron-deficient Hg and Pb isotopes

The light isotopes of Hg and Pb exhibit a variety of coexisting shapes . A systematic analysis of shape coexistence effects at $`I^\pi =0^+`$ in these nuclei has been performed by Nazarewicz , using the shell correction approach with the axial, reflection asymmetric Woods-Saxon model. A common feature is the competition of low-lying prolate and oblate shapes. The ground states of Hg isotopes are weakly oblate deformed (two-proton hole states). In 188Hg the oblate ground-state band is crossed by the intruding deformed band which corresponds to a prolate minimum ($`4p6h`$ proton excitations into the $`h_{9/2}`$ and $`f_{7/2}`$ orbits). The excitation energy of the prolate band is lowered with decreasing neutron number, and reaches a minimum in 182Hg. For lighter Hg isotopes the excitation energy of the prolate minimum increases, and the oblate ground state evolves toward a spherical shape. Experimental data on energy spectra and charge radii show that the ground states of Pb isotopes are spherical, but both oblate ($`2p2h`$ proton excitations) and prolate ($`4p4h`$ proton excitations) low-lying minima are observed for $`N<110`$. A beautiful example of oblate and prolate minima at almost identical excitation energies is found in 186Pb . A recent review of experimental data on intruder states in neutron deficient Hg, Pb and Po nuclei can be found in Ref. .

In Ref.  Bender et al. have used non-relativistic and relativistic self-consistent mean field models to analyze recent experimental data which seem to indicate a strong reduction of the $`Z=82`$ shell gap in neutron-deficient Pb isotopes. The systematics of differences between two-proton separation energies in adjacent even-even nuclei with the same neutron number (two-proton shell gaps) , $`Q_\alpha `$ values and $`\alpha `$ reduced widths  suggest a lessened magicity of the $`Z=82`$ shell when neutrons are midway between $`N=82`$ and $`N=126`$. However, in Ref.  it has been shown that the systematics of two-proton shell gaps can be described quantitatively in terms of deformed ground states of Hg and Po isotopes. The experimental $`Q_\alpha `$ values also reflect deformation effects, and the systematics of $`\alpha `$-decay hindrance factors is consistent with the stability of the $`Z=82`$ shell gap.

The structure of coexisting minima in neutron-deficient Hg and Pb nuclei has also been analyzed in the relativistic mean-field framework. In Refs.  the RMF model, with the NL1  effective interaction, was used to calculate prolate, oblate and spherical solutions for neutron-deficient Pt, Hg and Pb isotopes. Pairing was treated in the BCS approximation with constant pairing gaps. Although the NL1 effective force strongly over binds these nuclei, i.e. the calculated binding energies are $`1012`$ MeV larger than the empirical ones, nevertheless detailed predictions were made for ground state deformations and relative positions of coexisting minima, including the excitation energies of superdeformed states. Most of these results, as pointed out in Ref. , contradict well established experimental data (wrong sign of the ground state deformations for Hg isotopes, calculated deformed ground states for some Pb nuclei, superdeformed ground states, etc.). The calculations were repeated in Ref.  with the NL-SH effective interaction , and the values of the pairing gaps were varied by as much as 50%, but the results remained essentially the same. Eventually, deformed RMF+BCS calculations with the NL1 effective interaction reproduced the experimental ground state oblate deformations of 180-188Hg . The differences of the intrinsic energies of the lowest prolate and oblate states were also in agreement with experimental data. The gap parameters were not kept constant in each nucleus, rather they were determined in a self-consistent way from a monopole force with constant strength parameter $`G`$. This leads to deformation dependent pairing gaps. In particular, for the oblate ground states the proton pairing gaps vanish, while the neutron pairing gap is a factor two larger than the average value $`12/\sqrt{A}`$. Since the calculated ground-state properties are very sensitive to both pairing and deformation effects, it was argued  that a unified and self-consistent framework, i.e. the relativistic Hartree-Bogoliubov model, might be more appropriate for the study of neutron-deficient nuclei in this mass region. It is not only the treatment of pairing which makes it difficult to assess the conclusions of Ref. , but also the large deviations of the calculated binding energies from the experimental values. The relative positions of prolate and oblate minima differ by only $`0.5`$ MeV in most cases, while the calculated binding energies are more than 10 MeV too large. This is, of course, caused by the well known fact that the parameter set NL1 fails to reproduce nuclear binding energies far from stability.

In this work we calculate ground state properties of neutron-deficient Hg and Pb nuclei in the relativistic Hartree-Bogoliubov framework. In most applications of the RHB model we have used the NL3 effective interaction  in the particle-hole channel, and pairing correlations were described by the pairing part of the finite range Gogny interaction D1S . This force has been very carefully adjusted to pairing properties of finite nuclei all over the periodic table. In particular, the basic advantage of the Gogny force is the finite range, which automatically guarantees a proper cut-off in momentum space. Properties calculated with NL3 indicate that this is probably the best effective relativistic interaction so far, both for nuclei at and away from the line of $`\beta `$-stability. A recent systematic theoretical study of ground-state properties of more than 1300 even-even isotopes has shown very good agreement with experimental data . However, in the analysis of the $`Z=82`$ shell closure in neutron-deficient Pb isotopes , it was noted that RMF+BCS calculations with the NL3 interaction predict deformed ground states for several Pb nuclei.

In Fig. 1 we display the calculated binding energy curves of even-A 184-198Pb isotopes as functions of the quadrupole deformation. The curves correspond to axially deformed RHB model solutions with constrained quadrupole deformation. The effective interaction is NL3 + Gogny D1S. 184Pb and 186Pb have spherical ground states, and we find low-lying oblate and prolate minima, in qualitative agreement with experimental data . With increasing neutron number, however, the oblate minimum is lowered in energy and the nuclei 188-194Pb have oblate ground states. This result, of course, contradicts experimental data. Only from $`A=196`$ the calculated Pb ground states become again spherical, but both for 196Pb and 198Pb the potential curves display wide and flat minima on the oblate side.

The RHB NL3+D1S binding energy curves of even-A 176-190Hg nuclei are shown in Fig. 2. Model calculations predict a spherical ground state for 176Hg and an almost spherical, but slightly oblate ground state for 178Hg. With increasing neutron number the spherical state evolves into an oblate minimum, and a pronounced minimum develops on the prolate side. The positions of the minima, $`\beta _20.15`$ on the oblate side, and $`\beta _20.3`$ for the prolate minimum, agree well with the values calculated by Nazarewicz  using the Nilsson-Strutinsky approach. The problem is, however, the relative excitation energies. For the NL3+D1S effective interaction the prolate minimum is the ground state for 180,182,184,186Hg. The calculated ground states are oblate for 188,190Hg. These results are at variance with experimental data: all Hg isotopes with $`A178`$ have oblate ground states, the prolate minimum is estimated at $`300800`$ keV above the ground state . If the NL1 effective interaction is used in the $`ph`$ channel, we find that the oblate minima are always lower, and this is similar to the result obtained with the RMF+BCS calculation of Ref. . The calculated binding energies, however, are on the average more than 10 MeV larger than the experimental ones.

Is it then possible to construct a relativistic effective interaction which will consistently describe the ground state properties of neutron-rich nuclei in this mass region? The motivation, of course, is not just to reproduce the experimental data. The real question is whether effective mean-field interactions can be accurately extrapolated from stable nuclei to isotopes with extreme isospin values and to the drip lines. In the particular example considered in the present study, the quantitative description of coexisting spherical, oblate and prolate minima is, of course, beyond the mean-field approach. A detailed analysis of coexisting shapes necessitates the use of models which can account for configuration mixing effects. However, a consistent description of ground states should be possible in the relativistic mean-field framework, even if their properties are affected by correlations not explicitly included in the model. In a series of recent papers (see, for example, Refs. ), Furnstahl and Serot have argued that relativistic mean-field models should be considered as approximate implementations of the Kohn-Sham density functional theory, with local scalar and vector fields appearing in the role of relativistic Kohn-Sham potentials. The mean-field models approximate the exact energy functional of the ground state density of a many-nucleon system, which includes all higher-order correlations, using powers of auxiliary meson fields or nucleon densities.

In the recent analysis of the phenomenon of shape coexistence within the non-relativistic self-consistent Hartree-Fock method and the nuclear shell model , it was emphasized that the sizes of spherical magic and semi-magic gaps in the single-nucleon spectrum determine the relative positions of many-particle many-hole intruder configurations with respect to the ground state. The spherical gaps are the main factor that determines the relative excitation energies of coexisting minima based on different intruder configurations. The relative distance between the individual shells also determines the effective strength of the quadrupole field . The spherical proton $`Z=82`$ shell closure is illustrated in Fig. 3, where we display the last four occupied and the first three unoccupied proton single-particle states in 208Pb. The experimental levels in the first column are from Ref. . The levels in the second, third and fourth columns are calculated in the RHB model with the effective interactions NL1, NL-SC, and NL3, respectively. Comparing the magic gaps $`E(h_{9/2})E(s_{1/2})`$, one notices that the value calculated with the NL3 effective interaction is much smaller than the empirical gap. This explains why several neutron-deficient Pb isotopes, calculated with the NL3 interaction, have deformed ground states. The magic gap in the proton spectrum calculated with NL1, on the other hand, is somewhat larger than the empirical value. The spectrum of proton occupied states is, however, more bound and the total binding energies calculated with NL1 do not compare well with the experimental masses of lighter Pb isotopes. We have tried, therefore, to construct a new effective interaction which, on one hand, preserves the good properties of NL3 (binding energies, charge radii, isotopic shifts), but at the same time takes into account the gap between the last occupied and the first unoccupied major spherical shells. The result is shown in the third column NL-SC of Fig. 3 (SC for shape coexistence). There are several comments which should be made at this point.

First, the NL-SC interaction has been constructed by starting from the standard NL1 parameterization, and changing the parameters towards NL3. While the masses and coupling constants of the $`\sigma `$ and $`\omega `$ mesons are those of NL1, the parameters of the non-linear $`\sigma `$-terms and, especially important for the binding energies of isotopes with small N/Z, the coupling constant of the $`\rho `$ meson, are very close to the NL3 parameter set. It should also be emphasized that, although in the construction of the NL-SC interaction we paid particular attention to the Pt-Hg-Pb region, the parameters were, as usual, checked to reproduce a set of ground state data of about ten spherical nuclei from different mass regions. For nuclei with $`A>100`$ the calculated $`\chi ^2`$ per datum is comparable to the one obtained with the standard NL3 interaction. The ground state properties of light nuclei calculated with NL-SC, on the other hand, are not as good as with NL3 and therefore we do not regard NL-SC as a new general effective relativistic mean field interaction. NL-SC has been specifically tailored to illustrate the problem considered in the present analysis.

Second, the construction of the NL-SC interaction goes beyond the standard mean-field approach, in the sense that the parameters of the mean-field functional depend not only on the ground-state density, i.e. on the occupied states, but implicitly also on the relative position of the unoccupied spherical shells. In order to be consistent with the mean field approach, the calculated spherical gap should be larger than the empirical value. It is well known that the coupling of single particle states to collective vibrations increases the effective mass in the vicinity of the Fermi level, and this effect decreases the gap between occupied and unoccupied shells. We have recently shown how to include the particle-vibration coupling in the self-consistent relativistic mean-field framework , but the present analysis does not consider this effect. In Ref.  it was emphasized that the proper treatment of pairing and zero-point correlations, vibrational and rotational, is crucial for detailed predictions of shape coexistence effects. And while we treat pairing and mean-field correlations in the unified Hartree-Bogoliubov framework, no attempt is made to explicitly include zero-point energy corrections. Since in the analysis of Ref.  it was shown that the sum of rotational and vibrational zero-point energy corrections is approximately constant as function of deformation for a given nucleus, we assume that these corrections can be absorbed in the parameters of an effective interaction adjusted to reproduce binding energies, at least in a limited mass region. In any case, since the effective interaction NL-SC is adjusted to reproduce the spherical proton shell gap at $`Z=82`$, one cannot really expect that it accurately describes the ground state shapes of nuclei in other (Z,N) regions characterized by shape coexistence.

In Figs. 4 and 5 we display the binding energies per nucleon of even-A Hg and Pb isotopes, respectively, calculated in the RHB model with the mean-field effective interactions NL1, NL3, and NL-SC, and with the Gogny D1S interaction in the pairing channel. The theoretical binding energies are compared with the empirical values from Ref. . Both the NL3 and the NL-SC interactions reproduce in detail the mass dependence of the binding energies of Pb isotopes, while the NL1 interaction strongly over binds the nuclei below 208Pb. The reason is the much larger value of the $`\rho `$ meson coupling constant. Essentially identical binding energies are calculated with all three forces for nuclei above 208Pb. A similar effect is observed for the Hg isotopes in Fig. 4. While NL3 and NL-SC reproduce much better the empirical data for the neutron-deficient Hg isotopes, comparable results are obtained with all three interactions for $`A100`$.

A remarkable success of relativistic mean field models was the realization that, because of the intrinsic isospin dependence of the effective single-nucleon spin-orbit potential, they naturally reproduce the anomalous charge isotope shifts . The well known example of the anomalous kink in the isotope shifts of Pb isotopes is shown in Fig. 6. The results of RHB calculations with the NL1, NL3, and NL-SC effective interactions, and with the Gogny D1S interaction in the pairing channel, are compared with experimental data from Ref. . While all three forces reproduce the general trend of isotope shifts and the kink at 208Pb, this effect is more pronounced for NL1 and NL3. The experimental data are best reproduced by the NL-SC interaction. The RHB theoretical values for the charge isotope shifts of even-A Hg isotopes are compared with the experimental data  in Fig. 7. The large discrepancy between data and the values calculated with NL3 for $`A<188`$, simply reflects the fact that this interaction predicts the wrong sign for the ground state deformations of neutron-deficient Hg nuclei. The interactions NL1 and NL-SC reproduce the experimental data, although the agreement is not as good as in the case of Pb isotopes.

In Fig. 8 we plot the differences between the binding energies of prolate and oblate minima in even-A 180-188Hg isotopes. The values calculated with the NL1, NL3, and NL-SC effective interactions are shown in comparison with the empirical data . As it was already shown in Fig. 2, prolate ground states are calculated with the NL3 interaction. The NL1 and NL-SC interactions, on the other hand, reproduce the relative positions of the prolate and oblate minima. One has to keep in mind, however, that the total binding energies calculated with NL1 are, on the average, more than 10 MeV too large. The RHB model with the NL-SC interaction in the $`ph`$ channel and with the Gogny D1S interaction in the $`pp`$ channel, provides a consistent description for the ground state properties of neutron-deficient nuclei in the Pt-Hg-Pb region (binding energies, radii, ground state deformations). We should emphasize that NL-SC was not adjusted to reproduce the relative excitation energies of the prolate minima in Hg nuclei. However, the fact that the calculated relative positions of prolate and oblate minima agree with the empirical values, might indicate that configuration mixing effects are not very important in these nuclei.

## IV Conclusions

This work presents an analysis of ground-state properties of neutron-deficient Hg and Pb isotopes in the framework of the Relativistic Hartree-Bogoliubov (RHB) model. In the last couple of years this model has been very successfully applied in the description of nuclear structure phenomena in medium-heavy and heavy exotic nuclei far from the valley of $`\beta `$\- stability and of the physics of the drip lines. It is still a very much open problem, however, how far from stability can one apply relativistic effective interactions which have been adjusted to global properties of a small number of spherical closed shell nuclei. Can these interactions accurately describe experimentally known properties and predict new structure phenomena in exotic nuclei far from stability?

One of the testing grounds of nuclear structure models is their ability to describe shape coexistence phenomena in soft nuclei. In the present study, in particular, we have analyzed the results of relativistic mean-field calculations in the region of neutron deficient Pt-Hg-Pb nuclei. Standard relativistic interactions, adjusted to ground state properties of stable nuclei, do not reproduce the empirical ground state shapes of neutron deficient nuclei in this mass region. We have shown, however, that effective interactions can be constructed, which consistently describe binding energies, charge radii, ground state quadrupole deformations and, at least qualitatively, the relative positions of coexisting minima in Hg and Pb isotopic chains. In adjusting the parameters of such an interaction, in addition to the usual experimental data on ground states of stable nuclei, also the sizes of spherical gaps in the single-nucleon spectra have to be taken into account. The spherical magic and semi-magic gaps determine the relative excitation energies of coexisting minima based on different intruder configurations.

Although a quantitative analysis of shape coexistence phenomena goes beyond the mean-field approach, a consistent description of ground states is possible in the relativistic mean-field framework. We have shown that the RHB model with the NL-SC interaction in the $`ph`$ channel, adjusted to the $`Z=82`$ proton shell closure in 208Pb, and with the Gogny D1S interaction in the $`pp`$ channel, reproduces in detail the empirical ground state properties of neutron-deficient Hg and Pb nuclei.

The results of the present analysis suggest that, when constructing effective mean-field interactions to be used in regions of exotic nuclei far from stability, not only bulk properties of spherical nuclei, but also magic and semi-magic gaps in the single nucleon spectra must be taken into account.

ACKNOWLEDGMENTS

This work has been supported in part by the Bundesministerium für Bildung und Forschung under project 06 TM 979, and by the Gesellschaft für Schwerionenforschung (GSI) Darmstadt. T.N. and D.V. would like to acknowledge the support from the Alexander von Humboldt - Stiftung.


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# Efficient Classical Simulation of Optical Quantum Information Circuits

thanks: Published: Phys. Rev. Lett. 89, 207903 (2002) (October 30, 2002)

## Abstract

We identify a broad class of physical processes in an optical quantum circuit that can be efficiently simulated on a classical computer: this class includes unitary transformations, amplification, noise, and measurements. This simulatability result places powerful constraints on the capability to realize exponential quantum speedups as well as on inducing an optical nonlinear transformation via linear optics, photodetection-based measurement and classical feedforward of measurement results, optimal cloning, and a wide range of other processes.

Quantum mechanics enables information processing that could not be performed classically Nie00 ; examples include efficient factorization and secure communication. Optical realizations of quantum information processes are particularly appealing because of the robust nature of quantum states of light against the effects of decoherence. Both discrete-variable (qubit) Chu95 ; KLM01 ; Got01b  and continuous-variable (CV) Llo99  schemes offer significant potential for optical quantum information processing, especially if efficient processes can be performed that are not efficient on any classical device.

Advanced techniques in linear optics and squeezing, represented by unitary transformations of optical states, are known to be insufficient to implement arbitrary unitary transformations Llo99 ; Bar02b . In order to perform universal quantum computation Nie00 , optical nonlinear processes (such as a Kerr nonlinearity Wal94 ) have been identified as a necessary requirement both for qubit and CV schemes. Nonlinear transformations are also necessary for other optical quantum information processes such as the Bell state measurements employed in quantum teleportation Lut99 . Thus, the lack of a strong optical nonlinearity with low losses greatly restricts the type of quantum processes that can be performed in practice. Recently, however, nonunitary processes such as measurement have been identified as a means to implement nonlinear operations. Proposals for qubit-based quantum computation KLM01  and CV quantum computation Got01b  employ photon counting to induce nonlinear transformations in optical systems. Photon counting is an important example of a process that can be used to achieve nonlinear transformations via feedforward of measurement results. Such a nonunitary transformation appears to enable impressive capabilities equivalent to nonlinear transformations.

In order to implement powerful optical quantum information processing that cannot be performed classically, it is imperative to determine what type of processes (unitary transformations, projective measurements, interaction with a reservoir, etc.) can be used to implement nonlinear transformations and thus perform universal quantum computation. One approach is to identify classes of processes that can be efficiently simulated on a classical computer. Under the assumption that universal quantum computation is *not* efficiently simulatable classically, such processes are insufficient to implement optical nonlinear transformations. The Gottesman-Knill (GK) theorem Got99 ; Nie00  for qubits and the CV classical simulatability theorem of Bartlett *et al*. (BSBN) Bar02b  provide valuable tools for assessing the classical complexity of a restricted class of controlled unitary transformations.

To develop a theorem that includes measurement and feedforward of measurement results, positive operator-valued measures (POVMs) are employed. In related work, Knill Kni01  has incorporated certain projective measurements into a classical simulatibility result for fermionic systems by allowing non-Hermitian Hamiltonians. We place this result in a generalized and powerful setting: unitary transformations, POVMs and any other physical process can be described in the unified formalism of completely positive (CP) maps. We extend the definition of the Clifford group of unitary transformations used in the GK and BSBN theorems to the *Clifford semigroup*; this semigroup, expressed in the language of Gaussian CP maps, includes a general class of unitary transformations, noise processes, amplifiers, and measurements with feedforward. Our result is a theorem for efficient classical simulation of a broad class of optical quantum information processes (both qubit and CV), and thus a no-go theorem for universal optical quantum computation or inducing nonlinear transformations.

Consider an optical quantum information process involving $`n`$ coupled electromagnetic field modes, with a single mode described as a quantum harmonic oscillator. The two observables for the (complex) amplitudes of the field mode serve as canonical operators for this oscillator. For a system of $`n`$ coupled oscillators, the $`2n`$ canonical operators $`\{\widehat{q}_i,\widehat{p}_i,i=1,\mathrm{},n\}`$ satisfy $`[\widehat{q}_i,\widehat{p}_j]=i\mathrm{}\delta _{ij}\widehat{I}`$, with $`\widehat{I}`$ the identity. We express the $`2n`$ canonical operators in the form of phase space coordinates, defining $`\widehat{z}_i=\widehat{q}_i`$ and $`\widehat{z}_{n+i}=\widehat{p}_i`$ for $`i=1,\mathrm{},n`$. These operators satisfy $`[\widehat{z}_i,\widehat{z}_j]=i\mathrm{}\mathrm{\Sigma }_{ij}`$, with $`\mathrm{\Sigma }`$ the skew-symmetric $`2n\times 2n`$ matrix $`\mathrm{\Sigma }_{ij}=\delta _{i+n,j}\delta _{i,j+n}`$. For a state $`\rho `$, the *means* of the canonical operators are defined to be $`\xi _i=\mathrm{Tr}(\rho \widehat{z}_i)`$, and the *covariance matrix* is

$$\gamma _{ij}=\mathrm{Tr}\left(\rho (\widehat{z}_i\xi _i)(\widehat{z}_j\xi _j)\right)i\mathrm{\Sigma }_{ij}.$$
(1)
A *Gaussian state* (a state whose Wigner function is Gaussian and thus possesses a quasiclassical description) is completely characterized by its means and covariance matrix Lin00 . Coherent states, squeezed states, and position- and momentum-eigenstates are all examples of Gaussian states.

The Clifford group $`𝒞_n`$ Bar02b  is defined to be the group of linear transformations of the canonical operators $`\{\widehat{z}_i\}`$. For a system of $`n`$ oscillators, it is the unitary representation of the group ISp($`2n,`$) consisting of phase-space translations plus one- and two-mode squeezing Wun02 . A displacement $`X(\alpha )`$ with $`\alpha `$ a real $`2n`$-vector acts on the canonical operators in the Heisenberg picture as

$$X(\alpha ):\widehat{z}_i\widehat{z}_i^{}=\widehat{z}_i+\alpha _i\widehat{I}.$$
(2)
A symplectic transformation $`M(A)`$ acts as

$$M(A):\widehat{z}_i\widehat{z}_i^{}=\underset{k=1}{\overset{2n}{}}\widehat{z}_ka_{ki},$$
(3)
with $`A=(a_{ij})`$ a real matrix satisfying $`A^{}\mathrm{\Sigma }A=\mathrm{\Sigma }`$. A general element $`C𝒞_n`$ can be expressed as a product $`C(\alpha ,A)=X(\alpha )M(A)`$.

The Clifford group consists of unitary transformations that map Gaussian states to Gaussian states; however, unitary transformations do not describe all physical processes. We define the *Clifford semigroup*, denoted $`𝒦_n`$, to be the set of Gaussian CP maps Lin00  on $`n`$ modes: a Gaussian CP map takes any Gaussian state to a Gaussian state. Because Gaussian CP maps are closed under composition but are not necessarily invertible, they form a semigroup. A general element $`T𝒦_n`$ is defined by its action on the canonical operators as

$$T(\alpha ,A,G):\widehat{z}_i\widehat{z}_i^{}=\underset{k}{}\widehat{z}_ka_{ki}+\alpha _i\widehat{I}+\widehat{\eta }_i,$$
(4)
where $`\alpha `$ is a real $`2n`$-vector, $`G=(g_{ij})`$ is a $`2n\times 2n`$ real symmetric matrix, and $`A`$ is real but no longer required to be symplectic. Eq. (4) includes both transformations (2) and (3) plus additive noise processes Gar00  described by quantum stochastic noise operators $`\{\widehat{\eta }_i\}`$ with expectation values equal to zero and covariance matrix

$$\mathrm{Tr}(\rho _R\widehat{\eta }_i\widehat{\eta }_j)i\mathrm{\Sigma }_{ij}=g_{ij}i\underset{kl}{}a_{ki}a_{lj}\mathrm{\Sigma }_{kl}.$$
(5)
Here, $`\rho _R`$ is a Gaussian ‘reservoir’ state which, in order to define a CP map, must be chosen such that the noise operators satisfy the canonical quantum uncertainty relations. This condition is satisfied if the noise operators define a positive definite density matrix,

$$G+i\mathrm{\Sigma }iA^{}\mathrm{\Sigma }A0.$$
(6)
The Clifford group transformations are recovered for $`G=0`$. (For further details of Gaussian CP maps, see Lin00 .)

The action of the Clifford semigroup on the means and covariance matrix is given by

$`T(\alpha ,A,G):\xi _i`$ $`\xi _i^{}={\displaystyle \underset{k}{}}\xi _ka_{ki}+\alpha _i`$
$`\gamma _{ij}`$ $`\gamma _{ij}^{}={\displaystyle \underset{kl}{}}a_{ki}\gamma _{kl}a_{lj}+g_{ij}.`$ (7)
Because the means and covariance matrix completely define a Gaussian state, the resulting action of the Clifford semigroup on Gaussian states can be easily calculated via this action.

The Clifford semigroup $`𝒦_n`$ represents a broad framework to describe several important types of processes in a quantum optical circuit, as follows.

*Linear optics and squeezing:* If $`G=0`$, then condition (6) demands that $`A`$ must be symplectic and the corresponding map $`T(\alpha ,A,0)`$ is $`C(\alpha ,A)𝒞_n`$. The map $`T(\alpha ,A,0)`$ is thus a unitary, invertible transformation in the Clifford group.

*Noise, amplification, and cloning:* The Clifford semigroup possesses an illustrative interpretation in terms of a linear coupling of the system’s degrees of freedom to a reservoir. Introduction of noise into the quantum circuit can be incorporated using Clifford semigroup maps with nonzero noise term $`G`$; such noise contributions can be viewed as a coupling of system modes to reservoir modes in Gaussian states via a beamsplitter or mode coupler. Linear amplifiers, including phase-insensitive and phase-sensitive amplifiers, are also describable in this context, with $`A`$ characterizing the amplifying term and $`G`$ the introduction of the associated noise Cav82 . Linear amplifiers can be used to perform optimal cloning of Gaussian states Lin00 ; Bra01 , describable using Gaussian CP maps Lin00 .

*Measurements in the Clifford semigroup:* The Clifford semigroup encompasses a broad class of measurement. Measurements as CP maps are most easily illustrated using the Kraus operator sum Kra83 . A general CP map $``$ is defined by its action on an $`n`$-mode state $`\rho `$ as $`(\rho )=_kO_k\rho O_k^{}`$, where $`\{O_k\}`$ are operators on the $`n`$-mode Hilbert space. For a measurement process, the operators $`\{O_k\}`$ are the elements of a POVM, and the index $`k`$ labels a specific measurement outcome. As an example, let the operators $`O_k`$ be projections $`|\alpha _k_i\alpha _k|`$ onto a complete set $`\{|\alpha _k_i\}`$ of coherent states for the $`i`$th mode. The properties of coherent states ensure that the resulting map is Gaussian CP. In the continuous limit where the sum $`_k`$ is replaced by the integral $`\mathrm{d}^2\alpha /\pi `$, it describes the projective measurements corresponding to eight-port homodyne detection Art65  on mode $`i`$. If the measurement result is discarded (i.e., the reservoir, describing the measurement apparatus, is not observed), this process is described by $``$ mapping a pure state to a mixture of possible measurement outcomes.

However, if the measurement outcome $`\alpha _k`$ is recorded, the corresponding CP map describing the measurement is different, because the density matrix is updated to reflect our informed knowledge of the measurement outcome. In our example, measuring a specific result $`\alpha _k`$ leads to

$$\rho \rho ^{}=\frac{|\alpha _k_i\alpha _k|\rho |\alpha _k_i\alpha _k|}{\mathrm{Tr}\left(|\alpha _k_i\alpha _k|\rho \right)}.$$
(8)
This map is also Gaussian CP. The $`i`$th mode is left in the known state $`|\alpha _k_i`$, and the remaining modes are collapsed into the corresponding multimode state, renormalized by the probability of the measurement outcome $`\alpha _k`$.

The projections need not be onto coherent states for the measurement to be in the Clifford semigroup; projections onto squeezed states are also Gaussian CP. In the limit of infinite squeezing, it could also be a projection onto quadrature-phase eigenstates via homodyne detection Yue80 . Projective measurements onto multimode entangled Gaussian states Wan02  (e.g., Einstein-Podolsky-Rosen (EPR) states) are also Gaussian CP. Furthermore, measurements need not be projective; Gaussian POVMs can be constructed by adding ancilla modes according to Neumark’s theorem Per93 . Finally, noisy measurement can be described using the Clifford semigroup by composition with a linear noise map as described previously.

*Conditional transformations:* Clifford semigroup maps conditioned on classical numbers or the outcome of such measurements can also be described using Gaussian CP maps. Because of the composition property of Clifford semigroup maps, any Gaussian CP map conditioned on the outcome of a Gaussian CP measurement will also be Gaussian CP.

We now present the primary result of this paper, which is the capability to simulate processes in the Clifford semigroup efficiently on a classical machine. Recall that any Gaussian state is completely characterized by its means and covariance matrix. For any quantum information process that initiates in a Gaussian state and involves only Clifford semigroup maps, one can follow the evolution of the means and the covariance matrix rather than the quantum state itself. For a system of $`n`$ coupled oscillators, there are $`2n`$ independent means and $`2n^2+n`$ elements in the (symmetric) covariance matrix; thus, following the evolution of these values requires resources that are polynomial in the number of coupled systems.

Theorem: Any quantum information process that initiates in a Gaussian state and that performs only Clifford semigroup maps can be *efficiently* simulated using a classical computer. These maps include (i) unitary Clifford group transformations (displacements and squeezing), (ii) linear amplification (including phase-insensitive and phase-sensitive amplification and optimal cloning), linear loss mechanisms or additive noise, (iii) Clifford semigroup measurements including, but not limited to, projective measurements in the position/momentum eigenstate basis or coherent/squeezed state basis, with finite losses, and (iv) Clifford semigroup maps conditioned on classical numbers or the outcomes of Clifford semigroup measurements (classical feedforward).

This theorem extends beyond the simulatability results of GK and BSBN. Both of these previous theorems follow the evolution of the Pauli operators under unitary Clifford group transformations and projective measurements in the computational basis, allowing for the efficient simulation of processes initiated in the computational basis. By instead following the means and covariance matrix of Gaussian states, this new theorem allows for the simulation of a much broader class of initial states, nonunitary transformations and measurements to be included beyond that of GK and BSBN while still incorporating all of their results.

We now consider some of the key new results of this theorem in terms of known processes. One is that optimal cloning of Gaussian states cannot be used to advantage for any exponential quantum computational speedup. Also, any Clifford semigroup transformation conditioned on the measurement outcome of homodyne detection with finite losses using Gaussian states cannot be used to induce a nonlinear transformation, nor can a projection onto a multimode Gaussian state be used for this purpose. In terms of optical implementations of quantum computing, this theorem reveals why all previous schemes either propose some form of optical nonlinearity Chu95 ; KLM01 ; Got01b ; Llo99  or are not efficiently scalable Cer98 .

This theorem places severe constraints on the use of photodetection to perform nonlinear transformations in both qubit KLM01  and CV Got01b  realizations of optical quantum computing. For a threshold photodetector Bar02a  with perfect efficiency, the POVM is given by two elements, corresponding to “absorption” and “non-absorption” of light; these elements are

$$\mathrm{\Pi }_0=|00|,\mathrm{\Pi }_{>0}=\underset{n=1}{\overset{\mathrm{}}{}}|nn|,$$
(9)
where $`|n`$ are Fock states of definite photon number $`n`$. Photon counters are effectively constructed as arrays of such detectors Bar02a . The vacuum projection describes the non-absorption measurement, and the corresponding map describing this measurement result is Gaussian CP. However, the absorption outcome is not. As a result, $`𝒦_n`$ elements conditioned on the no-absorption outcome of a photodetection measurement are in $`𝒦_n`$, whereas transformations conditioned on the absorption outcome are not. Note that the same result holds for finite-efficiency photodetectors: such detectors can be modelled as perfect efficiency photodetectors with a linear loss mechanism Yue80  describable (see above) using the Clifford semigroup. Thus, the absorption outcome of photodetection and the feedforward of this measurement result is a key resource for optical quantum information processing.

As an example, consider the generation of single photon Fock states via parametric down conversion (PDC) Har96 . The transformation corresponding to PDC is two-mode squeezing; thus, the production of the squeezed vacuum is in the Clifford semigroup. The use of a photodetector in one mode (described by Eq. (9)) can be used to post-selectively create non-Gaussian states (approximately single photon states) in the other mode conditioned on the absorption measurement outcome; such a process, then, is not Gaussian CP. The no-absorption measurement is in the Clifford semigroup, which leaves the other mode in a Gaussian state (the vacuum). Thus, the creation or use of single-photon Fock states lies outside the domain of this theorem.

Schemes for employing photon counting for linear optical quantum computation are thus constrained by two results of this theorem. First, linear optics gates conditioned on the non-absorption measurement of a vacuum cannot be used to induce a nonlinear transformation. The other constraint is that any nonlinear gate employing linear optics and photon counting *must* be nondeterministic; a photon counting measurement of a Gaussian state could possibly result in an outcome of zero photons, and such a result corresponds to an efficiently classically simulatable process. (Note that nonlinear optics, in contrast, can be deterministic.)

The quantum search algorithm of Grover Gro97  does not yield an exponential speedup over classical search algorithms. It is nevertheless interesting to investigate if this algorithm can be efficiently simulated using the methods presented here. We note that linear optical implementations Kwi00  of Grover’s algorithm satisfy the conditions of our theorem and are thus simulatable; however, the resource requirements of these implementations are not scalable Blu02 . It is not known if a scalable optical realization would require extra resources (i.e., an optical nonlinearity).

Our theorem for efficient classical simulation provides a powerful tool in assessing whether a given optical process (such as photon counting) can enhance linear optics to perform nonlinear transformations or allow quantum processes that are exponentially faster than classical ones. Algorithms or circuits employing a large class of CP maps given by the Clifford semigroup can be efficiently simulated on a classical computer, and thus do not provide any sort of quantum exponential speedup Eis02 . Many quantum optics experiments can be described in terms of the Clifford semigroup; thus, the challenge is to develop and exploit techniques that lie outside the Clifford semigroup and may be used to realize powerful quantum information processes in an optical system.

###### Acknowledgements.

We acknowledge helpful discussions with S. L. Braunstein, J. Eisert, E. Knill, and M. B. Plenio. This project has been supported by an ARC Large Grant and a Macquarie University New Staff Grant.