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# Signals of primordial phase transitions on CMB maps

## 1 Introduction

The models of structure formation assume the existence of primordial matter density perturbations, that at the decoupling are source of the temperature fluctuations in the Cosmic Microwave Background (CMB). Currently we have two sets of theories that can explain the formation of these initial perturbations. In the inflationary models with second order phase transition, the quantum fluctuations of the Inflaton field produce Gaussian and scale invariant density perturbations. On the other hand, in models with a transition of the first order, as topological defects and extended inflation, the perturbations are non-Gaussian and scale dependent. Therefore the statistical properties of the CMB anisotropies are a powerful tool in order to distinguish these models. In our study we analyse the non-Gaussianity produced by the relics of a first order phase transition in the context of a specific realization of the extended inflation, built on a non-minimal generalization of Quadratic Gravity1. These relics are bubbles of true vacuum that contribute together with the ordinary quantum perturbations to structure formation. In particular these spherical defects can explain the presence of voids observed in several galaxy surveys2. The parameters describing the void distribution are the central density contrast $`\delta `$ of the bubble, its radius $`R`$ and the fraction $`X`$ of the space filled by the voids. At the decoupling the bubbles leave a characteristic imprint on the CMB3. In fact solving the linearized Boltzmann-Einstein equation for a bubble perturbation, intersecting the last scattering surface, we have a signal that appear like a cold spot surrounded by an hot isothermal ring, on the scale of the sound horizon at the decoupling. Therefore the bubble imprint is a source of non-Gaussianity.

## 2 Non-Gaussian analysis

We studied the statistical properties of the bubble anisotropies with two different estimators, the three point collapsed function $`C_3(\alpha )`$ and the normalised bispectrum4 $`I_l^3`$. Both estimate the third order correlation of the CMB anisotropies, the former in the real space and the latter in the multipole space.
The $`C_3(\alpha )`$ has been used to compare the bubble non-Gaussianity with the cosmic variance of low resolution observations (COBE). Using the formalism of Magueijo5 for the texture-spot anisotropies we calculated an analytical formula of the 3-collapsed function for a possonian bubble distribution on the sky. We considered voids with a present radius of $`30`$ $`h^1Mpc`$ and with a filled space fraction $`X0.3,0.5`$, in agreement with the properties of the voids observed in the galaxy surveys. With these parameters the three collapsed function has been evaluated for different values of the bubble density contrast. Comparing the results with the COBE 4 YEARS data 6, we obtain an upper limit on $`\delta `$ 7. In particular from a chi-square analysis we have $`\delta 0.0017`$ and $`X0.54`$.
In high resolution experiments the bubble signal should be more evident. In order to detect it with a non-Gaussian analysis we used the $`I_l^3`$ bispectrum. This estimator is very efficient and not to depend on the cosmological model, being normalized with an appropriate power of the CMB spectrum. We inferred the probability distribution function of the bispectrum, in the range of multipoles $`l(150,250)`$, by Monte Carlo simulations of full CMB sky maps with a resolution of $`10^{}`$ arcmin. We have that the distributions obtained by the Gaussian simulations are different from those obtained by bubble ones. In particular the latter have a variance much larger than in the Gaussian case. On the contrary at low multipoles these probability functions become identical, as we expect from the Central Limit Theorem. Therefore, the next high resolution observations from Map and Planck could detect and distinguish the non-Gaussianity produced by primordial voids.


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# Exchange-correlation kernels for excited states in solids

## I Introduction

Exchange and correlation effects are crucial for understanding the properties of interacting many-electron systems but notoriously difficult to implement accurately in ab initio computational schemes. In the Kohn-Sham formulation of density-functional theory they are incorporated into the exchange-correlation potential, which is a functional of the electron density but in practice is not known exactly except for simple model systems. Hence approximations such as the local-density or generalized gradient approximations are needed. In many cases these yield accurate total energies and related ground-state quantities. However, the development of experimental devices that allow, in principle, to track a single electron and the emergence of new fields such as surface photochemistry place increasing emphasis on the study of excited states. Unfortunately its variational foundation prevents a straightforward application of the Kohn-Sham scheme to electronic excitations, for which numerically expensive Green function techniques or, in case of small systems, quantum-chemical methods were traditionally employed.

Time-dependent density-functional theory promises an appealing alternative. Originally designed to explore time-dependent phenomena, it was recently realized that it can also be exploited to investigate optical excitations, which involve the creation of electron-hole pairs. These are to be distinguished from photoemission states, which can be determined by calculating the self-energy correction to the quasiparticle band structure, for instance in the $`GW`$ approximation. The optical excitation energies correspond to the poles of the full linear density-response function, which can, in principle, be obtained exactly within time-dependent density-functional theory. This approach has since been applied to excited states not only in the context of quantum chemistry but also, more recently, in solid-state physics. The procedure starts from time-independent ground-state properties, such as the Kohn-Sham orbitals and eigenvalues, which are conveniently obtained by conventional means. However, besides static exchange and correlation embodied in the exchange-correlation potential, dynamic effects due to the time-dependent perturbation must also be accounted for. The latter are described by the so-called exchange-correlation kernel. Formally the kernel is a functional derivative of the exchange-correlation potential, evaluated at the unperturbed ground-state density, but as the exact potential is unknown and must in practice be approximated by a parameterization, independent expressions are often used for both quantities.

Chemical studies have repeatedly emphasized that an accurate description of the exchange-correlation potential is particularly important for excited-state calculations of atoms and molecules. Although the local-density and generalized gradient approximations often yield good total energies, the corresponding potentials fail to capture the correct Coulomb-like asymptotic behavior and instead decay exponentially. As a result, many unoccupied states that really should be bound are pushed to higher energies and merge with the continuum. The accessible excitation spectrum is then poorly rendered. Much effort is therefore invested into better expressions for the exchange-correlation potential. In comparison, the kernel is considered to be less important, and the adiabatic local-density approximation is often chosen for convenience.

It is not clear whether these findings apply equally to solids. First, the problem of possible unbound states becomes irrelevant in bulk materials. Second, nonlocal dynamic exchange and correlation effects, which are neglected in the adiabatic local-density approximation, naturally become more prominent in extended systems with delocalized wavefunctions. For solids the errors introduced by approximations for the potential and the kernel could therefore be of similar magnitude. However, although several new parameterizations for the kernel were recently proposed in the literature, these have not yet been systematically applied to solids, despite first encouraging attempts. In fact, almost all calculations reported so far, which focus either on the dielectric response of semiconductors or the plasmon dispersion in simple and noble metals, employ the local-density approximation both in the potential and the kernel. In contrast to atoms, this approach seems to work reasonably well for solids, but improvements are still desirable.

In order to understand and quantify the error introduced by approximations to the kernel, more detailed studies for solids are necessary. Lein and co-workers have recently compared the correlation energy of the homogeneous electron gas for different parameterizations, but the energy is an integrated quantity that principally reflects average weight distributions and is less sensitive to variations in the small-scale structure of the kernel. However, the latter have a significant influence on the excitation spectrum, which is given by the position of poles in the linear density-response function. In this paper we therefore concentrate on the dispersion relations for the plasmon frequency and lifetime, assessing the performance of several kernels currently circulated in the literature. By applying them to the homogeneous electron gas, where the exchange-correlation potential is a trivial constant, we are able to isolate the error due to the kernel and make a systematic comparison. Indeed, we find that the choice of parameterization plays an important role, and that inappropriate kernels optimized for atoms give rise to quantitative deviations that significantly exceed the experimental error bars for the plasmon dispersion in the alkali metals. We believe that the findings presented in this paper can not only be extended to plasmons in real materials but generally apply to excited states in solids that, like plasmons, are based on charge rearrangements. A prominent example are charge-transfer excitations in surface-adsorbate systems that occur during photoinduced reactions.

This paper is organized as follows. In Sec. II we give an outline of our computational method. The kernels considered here are listed in Sec. III, and in Sec. IV we present the numerical results together with a discussion. Finally, in Sec. V we summarize our conclusions. Rydberg atomic units are used throughout.

## II Computational method

Within linear response theory the true many-body density-density response function is defined as

$$\chi (𝐫,𝐫^{};tt^{})=\frac{\delta n(𝐫,t)}{\delta V^{\mathrm{ext}}(𝐫^{},t^{})},$$
(1)
where $`\delta n(𝐫,t)`$ indicates the density change induced by an external perturbation $`\delta V^{\mathrm{ext}}(𝐫^{},t^{})`$, and the functional derivative is evaluated at the static external potential corresponding to the unperturbed ground-state density. Likewise, the Kohn-Sham susceptibility

$$\chi ^0(𝐫,𝐫^{};tt^{})=\frac{\delta n(𝐫,t)}{\delta V^{\mathrm{eff}}(𝐫^{},t^{})},$$
(2)
describes the response of the associated noninteracting system with the same electron density due to a change $`\delta V^{\mathrm{eff}}(𝐫^{},t^{})=\delta V^{\mathrm{ext}}(𝐫^{},t^{})+\delta V^H(𝐫^{},t^{})+\delta V^{\mathrm{xc}}(𝐫^{},t^{})`$ in the effective potential, which includes the Hartree and exchange-correlation contributions. It can be calculated explicitly in frequency space according to

$$\chi ^0(𝐫,𝐫^{};\omega )=2\underset{\nu ,\nu ^{}}{}(f_\nu ^{}f_\nu )\frac{\phi _\nu (𝐫)\phi _\nu ^{}^{}(𝐫)\phi _\nu ^{}(𝐫^{})\phi _\nu ^{}(𝐫^{})}{\omega (ϵ_\nu ϵ_\nu ^{})+i\eta }$$
(3)
from the static Kohn-Sham orbitals $`\phi _\nu `$ and eigenvalues $`ϵ_\nu `$. The symbol $`f_\nu `$ indicates the Fermi occupation numbers and $`\eta `$ is a positive infinitesimal. The true density-density response function is obtained by relating it to the Kohn-Sham susceptibility through the chain rule for functional derivatives, which may be written in the form

$$d^3r^{\prime \prime }M(𝐫,𝐫^{\prime \prime };\omega )\chi (𝐫^{\prime \prime },𝐫^{};\omega )=\chi ^0(𝐫,𝐫^{};\omega ).$$
(4)
The operator

$`M(𝐫,𝐫^{};\omega )`$ $`=`$ $`\delta (𝐫𝐫^{}){\displaystyle d^3r^{\prime \prime }\chi ^0(𝐫,𝐫^{\prime \prime };\omega )}`$ (6)
$`\times \left({\displaystyle \frac{1}{|𝐫^{\prime \prime }𝐫^{}|}}+f^{\mathrm{xc}}(𝐫^{\prime \prime },𝐫^{};\omega )\right)`$
is related to the dielectric function and the exchange-correlation kernel is defined as

$$f^{\mathrm{xc}}(𝐫,𝐫^{};tt^{})=\frac{\delta V^{\mathrm{xc}}(𝐫,t)}{\delta n(𝐫^{},t^{})},$$
(7)
where the functional derivative is evaluated at the unperturbed ground-state density.

The many-body density-density response function has poles at the exact excitation energies of the interacting electron system. On the other hand, $`\chi ^0`$ has poles at the excitation energies of the corresponding Kohn-Sham system, which are in general different. Hence the singularities of $`\chi `$ in Eq. (4) must be cancelled by zeroes of the operator $`M`$. Independent of the system characteristics and the nature of the excited states, this provides a convenient starting point for calculating the excitation spectrum. For atoms it is possible to expand all quantities in a Laurent series around a particular Kohn-Sham energy difference $`ϵ_\nu ϵ_\nu ^{}`$, which leads to an explicit expression for low-order corrections to the transition energy. This procedure is not appropriate for solids, however, because in infinite systems the Kohn-Sham transition energies form a continuum. Although the resulting structure of $`\chi ^0`$ can still be described in terms of effective poles, these are located off the real axis and no longer correspond to individual energy differences in the denominator of Eq. (3). For the homogeneous electron gas we therefore determine the plasmon dispersion $`\mathrm{\Omega }(q)`$ by a direct search for the zeroes of

$$M(q,\omega )=1\chi ^0(q,\omega )\left[v(q)+f^{\mathrm{xc}}(q,\omega )\right]$$
(8)
in reciprocal space, which is also the most accurate procedure. The Fourier transform of the Coulomb potential is $`v(q)=4\pi /q^2`$, and the Kohn-Sham susceptibility $`\chi ^0`$ is given analytically by the dynamic Lindhard function.

In our implementation we generally calculate the zeroes of $`M`$ in the complex frequency plane, which allows us to obtain both the plasmon dispersion and the corresponding lifetimes. This approach requires the simultaneous solution of a set of two nonlinear equations for the real and the imaginary part, for which we employ an iterative procedure. At $`q=0`$ the classical plasma frequency $`\omega _p=(4\pi n)^{1/2}`$ forms a convenient starting point, while for finite $`q`$ the previously calculated solution for a smaller wavevector is utilized. We have confirmed that the iteration is stable and convergent. Special attention must be paid at $`\mathrm{\Omega }(q)=\frac{1}{2}q^2+qk_F`$, however, where the structure of the excitation spectrum becomes very complicated and a bifurcation occurs. This bifurcation, illustrated in Fig. 1 for the random-phase approximation and $`r_s=4`$, where $`r_s`$ denotes the Wigner-Seitz radius, is due to the crossing of the plasmon dispersion with a satellite excitation. In order to discriminate between the principal resonance and its satellite, we examine the spectral function

$$S(q,\omega )=\frac{1}{nv(q)}\text{Im}\frac{1}{M(q,\omega )}$$
(9)
on the real frequency axis, where the plasmon peak can easily be identified as the dominant feature.

The imaginary part of $`\mathrm{\Omega }(q)`$ reflects the finite lifetime of plasmons in the homogeneous electron gas. The most important decay mechanism is scattering into electron-hole pairs, which dominates whenever energy and momentum conservation allow the promotion of an electron into a previously unoccupied state above the Fermi level. This region, bounded by the two lines $`\frac{1}{2}q^2\pm qk_F`$, where $`k_F`$ denotes the Fermi wavevector, is shown shaded in Fig. 1. Real solutions for the plasmon energy, suggesting an infinite lifetime, only exist for frequency-independent kernels outside the electron-hole pair continuum. This behavior, well known from the random-phase approximation, constitutes a physically implausible artefact that stems from the neglect of more intricate decay channels.

## III Exchange-correlation kernels

In this paper we have considered the following approximations for the exchange-correlation kernel.

(a) In the random-phase approximation (RPA) all dynamic exchange-correlation effects are ignored by setting

$$f_{\mathrm{RPA}}^{\mathrm{xc}}=0.$$
(10)
(b) The adiabatic local-density approximation (ALDA) equals the long-wavelength limit

$$f_{\mathrm{ALDA}}^{\mathrm{xc}}=\underset{q0}{lim}f_{\mathrm{hom}}^{\mathrm{xc}}(q,\omega =0)$$
(11)
of the static exchange-correlation kernel of the homogeneous electron gas. It is readily expressed in terms of the exchange-correlation energy per particle $`ϵ_{\mathrm{hom}}^{\mathrm{xc}}`$ as

$$f_{\mathrm{ALDA}}^{\mathrm{xc}}=\frac{d^2}{dn^2}\left[nϵ_{\mathrm{hom}}^{\mathrm{xc}}(n)\right].$$
(12)
Owing to its computational simplicity, the ALDA has become the standard approximation in time-dependent density-functional theory. It has already been employed in calculations of the plasmon dispersion for solids.

(c) In their original application of time-dependent density-functional theory to excited states, Petersilka, Gossmann, and Gross (PGG) derived an approximate exchange-only kernel in the spirit of the optimized effective potential method. This approach has the advantage that the corresponding exchange potential has the proper Coulomb decay. The kernel is constructed from the Kohn-Sham orbitals and hence only depends implicitly on the density. Designed for small atoms, the PGG formula is identical to the exact exchange kernel for two-electron systems, but deviations are expected for extended systems. In particular, the frequency dependence of the exact exchange kernel, which, in principle, can also be calculated, is ignored. In momentum space the PGG kernel is given by

$`f_{\mathrm{PGG}}^{\mathrm{xc}}(q)`$ $`=`$ $`{\displaystyle \frac{3\pi }{10k_F^2}}\{11+2Q^2+({\displaystyle \frac{2}{Q}}10Q)\mathrm{ln}{\displaystyle \frac{1+Q}{|1Q|}}`$ (14)
$`+(2Q^410Q^2)\mathrm{ln}|1{\displaystyle \frac{1}{Q^2}}|\}`$
with $`Q=q/2k_F`$.

(d) Burke, Petersilka, and Gross (BPG) recently proposed a hybrid formula that was shown to improve the excitation spectra of small atoms. It combines expressions for symmetric and antisymmetric spin orientations from different approximations in a spin density-functional formalism. For the unpolarized homogeneous electron gas this kernel reduces to

$$f_{\mathrm{BPG}}^{\mathrm{xc}}(q)=\frac{1}{2}\left[f_{\mathrm{PGG},}^{\mathrm{xc}}(q)+f_{\mathrm{ALDA},}^{\mathrm{xc}}\right].$$
(15)
(e) An essentially exact parameterization of the static exchange-correlation kernel for the homogeneous electron gas was given by Corradini, Del Sole, Onida, and Palummo (CDOP), who used the Monte Carlo results of Moroni, Ceperley, and Senatore for the static local-field factor $`G(q)=f^{\mathrm{xc}}(q)/v(q)`$. Unlike the original data, the fit

$$f_{\mathrm{CDOP}}^{\mathrm{xc}}(q)=\frac{4\pi }{q^2}\left(CQ^2+\frac{BQ^2}{g+Q^2}+\alpha Q^4e^{\beta Q^2}\right)$$
(16)
with $`Q=q/k_F`$ is not restricted to metallic densities, because it incorporates the known asymptotic limits for high and low densities. The parameters $`\alpha `$, $`\beta `$, $`B`$, $`C`$, and $`g`$ depend on $`r_s`$ and are listed in Ref. . By construction, the CDOP kernel becomes identical to the ALDA in the long-wavelength limit.

(f) Finally we consider a parameterization of the dynamic local-field factor of the homogeneous electron gas proposed by Richardson and Ashcroft (RA), including the corrections given in Ref. , which stems from the summation of self-energy, exchange, and fluctuation terms in the diagrammatic expansion of the polarization function. It satisfies many important sum rules and includes exact asymptotic expressions for small and large wavevectors. At intermediate wavevectors and frequencies it provides a realistic description of the position and magnitude of extrema, which are related to the pair distribution function evaluated at zero separation. Because of this careful derivation we believe the RA expression to be very close to the exact dynamic exchange-correlation kernel of the homogeneous electron gas and give an accurate account of the plasmon dispersion. In the absence of experimental data we therefore use the RA results as a reference in order to assess the performance of simpler approximations. The parameterization

$$f_{\mathrm{RA}}^{\mathrm{xc}}(q,\omega )=\frac{4\pi }{q^2}\left[G_s(Q,U)+G_n(Q,U)\right]$$
(17)
with $`Q=q/2k_F`$ and $`U=\omega /4k_F^2`$ was originally given on the imaginary frequency axis, so we use a continuation to the full complex plane. The local-field factor $`G_s`$ describes screened exchange, fluctuation, and self-energy effects in the irreducible polarizability, while $`G_n`$ accounts for the change in occupation numbers due to correlation. The parameterized forms of both are listed in Ref. .

Whenever the exchange-correlation energy is needed as an input, we use the parameterization by Perdew and Wang of the Monte Carlo data by Ceperley and Alder. The pair-correlation function that enters the RA kernel is taken from the same authors.

## IV Results and Discussion

Before presenting our numerical results we first discuss what can be deduced from an analytic expansion of the plasmon dispersion $`\mathrm{\Omega }(q)`$. By solving $`M(q,\mathrm{\Omega }(q))=0`$ up to second order in $`q`$ we obtain the series

$$\mathrm{\Omega }(q)=\omega _p\left[1+\left(\frac{9}{10k_{\mathrm{TF}}^2}+\frac{f^{\mathrm{xc}}(0,\omega _p)}{8\pi }\right)q^2+\text{O}(q^4)\right],$$
(18)
where $`k_{\mathrm{TF}}`$ indicates the Thomas-Fermi wavevector. As long as $`f^{\mathrm{xc}}`$ does not diverge, all curves should approach the classical plasma frequency in the long-wavelength limit. The kernel only introduces corrections beyond the RPA in second order, where the element $`f^{\mathrm{xc}}(0,\omega _p)`$ appears. The ALDA evidently contains the right long-wavelength limit of the kernel, but its neglect of the frequency dependence still introduces an error in the parabolic term. By construction, the CDOP formula becomes identical to the ALDA in the long-wavelength limit and thus produces the same second-order term. Being static approximations, the PGG and BPG functionals are also evaluated at $`\omega =0`$ rather than the plasma frequency. However, they do not approach the correct long-wavelength limit of the homogeneous electron gas and therefore generate a different parabolic coefficient. The RA kernel, which incorporates the full frequency dependence, is the only parameterization that is formally exact beyond the trivial zeroth order.

The numerically calculated plasmon dispersions for $`r_s=4`$ are shown in Fig. 2. As predicted, all curves start at the classical plasma frequency. For small wavevectors only a small spread of the results is observed, because the factor $`9/10k_{\mathrm{TF}}^2`$ in Eq. (18) in general outweighs the contribution of the kernel. However, a slight downward shift compared to the RPA is clearly visible for all nontrivial approximations, because dynamic exchange and correlation effects combine to lower the energy of the electron system. The ALDA and the CDOP formula produce curves that are initially very close to the RA result we use for reference, indicating that the neglected frequency dependence is of little consequence as long as the correct long-wavelength limit is reproduced. This point is emphasized by the relatively large deviation for the static PGG kernel, which stems precisely from its incorrect behavior at $`q0`$. The BPG curve, as expected, lies between the ALDA and PGG results.

To demonstrate that these observations are representative, in Fig. 3 we show the behavior of the plasmon energy over a large density range. The curves are calculated for $`q=0.5q_c`$, where $`q_c`$ indicates the critical wavevector corresponding to the onset of damping due to electron-hole pair excitations in the RPA. Note that the results are scaled in units of the Fermi energy $`ϵ_F`$, which is itself a function of $`r_s`$. The RPA and ALDA curves are practically indistinguishable on the scale of the figure. In the high-density limit all parameterizations tend to the RPA result, which is the correct trend. The deviation between the RA dispersion and the other curves increases approximately linearly with $`r_s`$.

At larger wavevectors, where the parabolic expansion (18) is no longer valid, the differences between the considered approximations become more pronounced. The dispersion resulting from the static ALDA kernel remains close to the RPA at too high energies, while the CDOP result begins to deviate slightly from the RA curve after the onset of damping in the electron-hole pair continuum. This discrepancy must be attributed to the static nature of the CDOP kernel. Furthermore, it can be seen that the strong downward shift of the exchange-only PGG formula leads to an even larger error in absolute terms than the underestimation of dynamic exchange and correlation effects in both the ALDA and RPA. The hybrid BPG formula, which combines the PGG and ALDA parameterizations, profits from a partial cancellation of errors but improves only marginally upon PGG. In Fig. 4 we again show the plasmon energy as a function of the density for $`q=1.2q_c`$.

Due to decay into electron-hole pairs in the damped regime, the plasmon energy acquires a nonzero imaginary part, also displayed in Fig. 2, whose inverse is proportional to the lifetime. As a general rule we find that all kernels yield the same quality of approximation for the imaginary part as they do for the real part of the plasmon energy. At small wavevectors, as discussed above, static kernels predict a vanishing imaginary part, which corresponds to an unphysical infinite lifetime. This artefact results from modelling $`f^{\mathrm{xc}}`$ as a purely real quantity by evaluating it at $`\omega =0`$. In fact, the exact kernel has a finite imaginary part at nonzero frequencies, which for small wavevectors is related to the multi-pair component of the susceptibility according to

$$\text{Im}f^{\mathrm{xc}}(q,\omega )\frac{\omega ^4}{\omega _p^4}[v(q)]^2\text{Im}\chi ^{\mathrm{mp}}(q,\omega ).$$
(19)
Such multi-pair decay channels are ignored in the RPA and related schemes, which is ultimately the reason for their qualitatively wrong behavior. Mermin’s modification of the Lindhard dielectric function avoids the problem of infinite lifetimes, but the correction based on relaxation times is introduced in a phenomenological manner that makes it unsuitable for ab initio calculations. In this study only the dynamic RA parameterization correctly predicts a finite plasmon lifetime over the entire frequency range. However, outside the electron-hole pair continuum the imaginary part of the plasmon energy is several orders of magnitude smaller than the real part and hence not discernible in the plot.

The good agreement between the static CDOP parameterization on the one hand and the dynamic RA result on the other over a large wavevector and density interval indicates that the frequency dependence of the kernel plays a weak role for the plasmon dispersion. In contrast, the significant discrepancy between static approximations like ALDA that contain the correct long-wavelength limit and others such as PGG, which do not, suggests that a correct parameterization of the wavevector dependence is crucial. Similar conclusions concerning the relative importance of the frequency and wavevector dependence were recently also reported for the correlation energy. This was not entirely surprising, however, because a frequency analysis reveals that the dominant contribution to the energy in any case comes from the low-frequency limit, which is, by design, contained correctly in all static approximations.

To emphasize the error that may arise from an inappropriate kernel, in Fig. 5 we compare theoretical results for $`r_s=4.0`$ with experimental data for sodium from electron energy-loss spectroscopy. The theoretical curves have been shifted rigidly to the experimental value at $`q=0`$ in order to account for core-polarization effects not included in this electron-gas treatment. At small wavevectors the RA result is in excellent agreement with the experimental dispersion. Although the ALDA correctly reproduces the qualitative features, its growing deviation from the theoretical reference curve soon exceeds the experimental error bars and becomes quite pronounced at intermediate wavevectors. This is even more obvious in the case of PGG. Furthermore, for small wavevectors this parameterization incorrectly predicts a negative dispersion that is not observed in Na, although negative dispersion does occur in heavier alkali metals, such as Cs. The reasons for this anomalous behavior are still controversial. Obviously, in such situations a poor parameterization may become a serious obstacle for theoretical interpretations. After the onset of damping due to electron-hole pair excitations, the experimental dispersion flattens slightly. As shown in Fig. 2, the theoretical results exhibit the same effect, but the unshifted RA and ALDA curves only cross the border of the damped regime at larger critical wavevectors. Hence in Fig. 5 quantitative agreement cannot be expected for large wavevectors due to the different physical situations. The PGG curve, on the other hand, lies below the RA result and consequently enters the damped regime at a smaller critical wavevector, but the good agreement with the experimental dispersion for large wavevectors in Fig. 5 is clearly fortutious.

## V Summary

In this paper we have tested several common approximations for the exchange-correlation kernel by examining the plasmon dispersion of the homogeneous electron gas. First of all, we have found that the influence of the kernel is indeed significant, giving rise to large differences between the calculated dispersion curves. The ALDA performs reasonably well, although it underestimates dynamic exchange-correlation effects embodied in the kernel and improves only little upon the RPA. A better quantitative scheme is therefore desirable. In this respect our results, in particular the good agreement between the dynamic RA parameterization and the static CDOP kernel, both of which are presumed to be very accurate, suggest that the neglect of the frequency dependence is of little consequence, giving rise to small deviations only at large wavevectors in the electron-hole pair continuum. The error of the ALDA thus stems largely from its local nature, and extensions should focus on a better description of the wavevector dependence. The challenge of this task is illustrated by the fact that some of the explicitly nonlocal parameterizations we considered, notably PGG, actually lead to worse results although they are known to improve excitation spectra in small atoms. This apparent paradox may be understood by the significance of the long-wavelength limit for the homogeneous electron gas, which determines the leading order of the plasmon dispersion and is contained correctly in the ALDA but not in the PGG kernel. In localized systems such as atoms, on the other hand, the long-wavelength limit is less relevant, whereas dynamic exchange effects contained in the PGG kernel may play an important role. This lack of transferability should encourage specific approximations for solids. The CDOP kernel, which derives from the homogeneous electron gas, seems a step into the right direction, although its performance for real materials has not been fully explored yet. Finally, we demonstrated that exchange-correlation kernels optimized for small atoms may lead to quantitative, and occasionally qualitative, deviations in the plasmon dispersion for solids that significantly exceed the corresponding experimental error bars and may affect theoretical interpretations.

###### Acknowledgements.

This work was funded in part by the EU through the NANOPHASE Research Training Network (Contract No. HPRN-CT-2000-00167). We thank M. Fuchs for a careful reading of the manuscript.


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# Magellanic Clouds Planetary Nebulae: an updated view on stellar evolution and populations

## 0.1 Open questions on Planetary Nebula Morphology and Evolution

During the past decades, significant progress has been made toward the understanding of the late phases of stellar evolution of low- and intermediate-mass stars through the study of Galactic and Extra-galactic Planetary Nebulae (PNs). Planetary Nebulae are the gaseous relics of the evolution of stars in the 1–8 M mass range, and they carry a wealth of information on the physical status of their progenitors.

The morphology of PNs is an essential physical parameter to know in order to construct reliable models of nebulae and stars. Pioneering studies on the connections between PN morphology and the evolution of the stars, and the progenitor populations, started in the early 1970s with the work of Greig (1972), and continued with Peimbert (1978), and Peimbert and Torres–Peimbert (1983). The work done by the Peimbert’s group set the stage for more recent studies, by showing that PNs in the Galaxy are the progeny of different stellar populations, and that there is a connection between the scale height distribution of Galactic PNs and their chemical content. In fact, Peimbert (1978) found that PNs in the Galactic disk are underabundant in carbon, and overabundant in nitrogen, as expected from stellar evolution of stars more massive than about 2–3 M. Morphology is another link between Galactic spatial distribution and chemistry of PNs: the nitrogen overabundant PNs in the Galactic disk tend to be Bipolar in shape.

The early results have been later confirmed on the basis of larger databases. Stanghellini et al. (1993) suggested that the Bipolar nebulae host central stars with higher masses than those hosted by Elliptical and Round nebulae. Manchado et al. (2000) performed a similar analysis with data in the IAC catalog of northern PNs (Manchado et al. 1996). The analysis basically confirms the earlier results, (Manchado et al. 2000) with the added bonus of the reliability of a complete and homogeneous PN sample.

Despite the large amount of important work on planetary nebulae and their evolution, there are still fundamental questions that remain unanswered. The main question related to PN morphology is the quest for the mechanism(s) that produce symmetric or asymmetric PNs, and how the appropriate mechanisms can account for the observed scenarios. An excellent description of the present understanding of the link between morphology and evolution has been presented by Guillermo Garcia–Segura at this conference (Garcia–Segura et al., this volume). It is more and more evident that measuring absolute physical parameters of PNs is essential in order to constraint the models.

A thorough analysis and modeling of the Magellanic Cloud PNs is very important to achieve the next level of understanding of PNs and their environment. Toward this end, it is essential to minimize the distance (and stellar luminosity) uncertainties. Studies of PNs in the Magellanic Clouds are of fundamental importance in answering the next set of open questions:

1. Is PN morphology related to the progenitor Populations, and its chemistry?
2. How does PN morphology relate to the galaxian properties, such as metallicity, star formation history, and distribution of stellar populations?

## 0.2 The importance of Magellanic Cloud Planetary Nebulae

### 0.2.1 Background

The spatial resolution achieved with HST observations allows to explore Extra-galactic PN morphology, and its relations to the physics of the central stars and to nebular evolution. Planetary Nebulae in the Magellanic Clouds are exceptionally suited for this type of studies, for their known distances and their low field reddening.

Since the mid 1950s, planetary nebulae have been identified and confirmed spectroscopically in the Magellanic Clouds (e. g., Lindsay 1955; Webster 1969). The Magellanic Cloud (MC) PNs are typically spatially unresolved from the ground. For this reason, the earliy science results are mainly based on PN spectra, used to determine the nebular abundances, the plasma diagnostics, and the motion of the PNs within the host galaxies (Dopita et al. 1985; Aller & Keyes 1987; Peimbert 1987; Boroson & Liebert 1989; Barlow 1991; Torres-Peimbert 1993).

The inability to resolve the MC PNs spatially with ground-based astronomy did not prevent studying the correlations between the PNs and their central stars, using stellar physical parameters inferred from the physics of the host nebulae. Kaler & Jacoby (1990) found correlations between the central star masses and the N/O and C/O abundances of the PN shells in the MC. Their technique was to determine stellar temperature via the cross–over temperature method, then get the central star masses from their location on the HR diagram. Among other findings, this work revealed the nitrogen depletion of the low-mass central stars.

The availability of the HST imagery naturally induced a renassance of PN studies in the Magellanic Clouds. Even with the earlier, optically-aberrated HST observations, studies of LMC and SMC PNs led to morphological insight (Blades et al. 1992; Dopita et al. 1996; Vassiliadis et al. 1998; Stanghellini et al. 1999). As WFPC2 and STIS became available on HST, the level of accuracy of the morphological studies of MC PNs reached the level of detail of Galactic PN morphology via ground-based observations.

### 0.2.2 Our HST/STIS Morphological Program

In this paper, we show the early results of a large project on the morphology, evolution, and populations of the Magellanic Clouds PNs. Our project aims at studying the correlations between morphology and stellar evolution and populations in PNs in the Magellanic Clouds. To this end, we use our own HST observations, as well as data from the HST Data Archive. The archived data consists of MC PN images including 29 PNs. Most of these images are compromised by spherical aberration, thus their resolution is limited. Our own HST images are acquired within two HST snapshot programs: 8271 (LMC PNs) and 8663 (SMC PNs). The LMC program is complete with 29 PN observed to date. The SMC program is still active, counting so far about 20 PNs. Here we describe the results obtained from the LMC program, but the importance of the SMC PN observations and a preview of the early results is also discussed.

Our MC PNs are observed with STIS slitless spectroscopy (Shaw et al. 2001). This method produces a series of narrowband images in the prominent nebular lines, and achieve spatial and spectral resolution at once. Together with the slitless dispersion, a clear filter image is also taken for each nebula, as a reference for the general morphology and to locate the central star, if visible, and to determine its magnitude. The archived PN images, together with our newly observed images, where classified morphologically as Round (R), Elliptical (E), Bipolar (B), Bipolar Core (BC), Quadrupolar (Q), and Pointsymmetric (P). All types are discussed in Manchado et al. (1996), except the BC class, discussed by Stanghellini et al. (1999). The spatial resolution that we achieved with the STIS images of LMC PNs is as good as the typical ground based resolution for Galactic PNs that are 3 kpc away. This means that we can acquire a reliable morphological classification of our sample MC PNs. Nonetheless, it is impossible with the existing technology to detect the fine details in MC PNs. In particular, the pointsymmetry, when associated to the Bipolarity, can be hard to detect.

We found that the individual morphological types in LMC PNs are similar to those of Galactic PNs. In Figure 1 we show a sampler of LMC PNs from our survey. We show the images as observed through the clear filter, and the \[O III\] $`\lambda `$5007 Å contour plots. We found in our sample Round, Elliptical (e.g., SMP 4), Bipolar (e.g., SMP 16), Quadrupolar (e.g., SMP 27), and Pointsymmetric (e.g. SMP 10) PNs. The ratio of symmetric-to-asymmetric PNs111Symmetric PNs are Round and Elliptical PNs, Asymmetric PNs are Bipolar, Bipolar Core, and Quadrupolar PNs. We do not include Pointsymmetric PNs here, for homogeneity of the Galactic and Extra-Galactic samples. is higher in the Galaxy than in the LMC. This is an indication that morphology traces the metallicity of the PN progenitors.

In Figure 2 we show the \[O III\] $`\lambda `$5007Å surface brightness evolution, as a function of the physical radius. The LMC PNs are indicated with different symbols, depending on their shell morphology (see Figure legend). We can see a clear morphological separation accordingly to the evolutionary rates of the different types. Round PNs show a slow surface brightness decline, while Bipolar (and, in general, asymmetric) PNs evolve fast. This is true if the physical radius is a good measure of the dynamical time of the PNs. In effect, ther nebular evolution also depends moderately on the velocity of the shell expansion (see also Shaw et al. 2001).

By studying the chemical content of symmetric and asymmetric PNs in the LMC, Stanghellini et al. (2000) found that asymmetric PNs derive from the evolution of the youngest of the PN-producing stellar population. In Figure 3 we illustrate this point by showing the segregation of the LMC PN morphological types on the basis of their neon and sulphur abundances. The evolution of stars in the PN progenitor mass range do not alter the abundances of sulphur and neon, thus the plot clearly shows that there is a separation in the populations of the progenitors of the PNs with different morphological types. This finding bears on the question of formation mechanisms for asymmetric PNs: the genesis of PNs structure should relate strongly to the population type, and by inference the mass of the progenitor star, and less strongly on whether the central star is a member of a close binary system, as previously believed.

## 0.3 Summary, and Future Projects

Despite the large number of excellent studies of Galactic PNs, several questions on PN morphology and its formation still remain unanswered. The study of the Magellanmic Clouds PNs has the great advantage to produce absolute physical parameters, to constraint and probe the existing evolutionary and hydrodynamical models. Our program on LMC PNs has already shown that, indeed, there is population and mass segregation among planetary nebulae of different morphology, and that symmetric PNs seem to evolve slower than asymmetric PNs. Furthermore, there are hints that the overall morphological distribution in a galaxian PN population depends strongly on the galaxian type and metallicity. A follow up on these studies bears not only on the understanding of PN morphology and evolution, but also on the stellar populations in galaxies, and on the planetary nebula luminosity function as a secondary indicator of the Extra-galactic distance scale. We will strive to obtain quantitative results on solid statistical grounds to enlighten these astrophysical aspects.

A similar study in the Small Magellanic Cloud (SMC) is planned, to extend the metallicity baseline of the above findings. The LMC and SMC PN images acquired by Stanghellini and collaborators will form a database of Extra-galactic PN images that will far exceed in number the Galactic PNs observed with HST, providing an homogeneous sample for testing the implications of metallicity variations in stellar evolution.

###### Acknowledgements.

Thanks are due to J. Franco and the other organizers for the opportunity to participate to an important celebration for the Peimberts. It was a pleasure to be at the Conference, and to be able to discuss scientific and non-scientific issues with J. Franco, G. García-Segura, M. Dopita, S. Oey, M. Richer, and many others.