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# 1 Introduction

## 1 Introduction

The generation of a spectrum of primordial fluctuations in the very Early Universe is the crucial ingredient of all inflationary scenarios. These fluctuations can explain the generation of all (classical) inhomogeneities that can be seen in our universe, from the Cosmic Microwave Background (CMB) anisotropies to the Large Scale Structures (LSS) in the form of galaxies and clusters of galaxies. The inflationary paradigm therefore reconciles Big Bang cosmology with the appearance of an inhomogeneous universe . In addition, each inflationary scenario makes accurate predictions allowing for the observations of ever increasing variety and quality to discriminate between the various model candidates. One such prediction is the possible formation of Primordial Black Holes (PBH). Indeed, it was realized already some time ago that a spectrum of primordial fluctuations would lead to the production of PBH . For this generation mechanism to be efficient, one typically needs a “blue” spectrum . In this way, one can hope that the density contrast averaged over the Hubble radius is sufficiently large that the resulting PBH production is not unsignificant and can be used as a powerful constraint on the spectrum of inflationary primordial fluctuations and the underlying high-energy physics model . The production of PBH takes place on scales much smaller than those probed by the CMB anisotropy and LSS formation. In this sense, it is analogous if less spectacular, to the generation of a primordial gravitational wave background in inflationary models. Of course in the latter case, its discovery would be a remarkable prediction of inflation while the existence of PBH is a confirmation of the existence of the primordial fluctuations spectrum itself, irrespective of the way it was generated. In a recent paper , it was shown that the mass variance $`\sigma _H(t_k)`$ at the PBH formation time $`t_k`$, was significantly overestimated due essentially to an incorrect relationship between $`\sigma _H(t_k)`$ and $`\delta _H(t_k)`$ or equivalently $`k^{\frac{3}{2}}\mathrm{\Phi }(k,t_k)`$ which quantifies the power at Hubble radius scale (these quantities will be carefully introduced below). This must be corrected if one is to make accurate predictions. In , only a critical density universe was considered and expressions were derived for scalefree powerlaw spectra. Recent Supernovae observations strongly suggest that we live in a presently accelerating universe with $`\mathrm{\Omega }_{m,0}0.3,\mathrm{\Omega }_{\mathrm{\Lambda },0}0.7`$, the inclusion of a(n effective) cosmological constant seems further to make all observations converge into a consistent picture. Hence, it is important to derive general expressions in our formalism valid for a flat universe with an effective cosmological constant like in quintessence models. In the particular important case of a pure cosmological constant $`\mathrm{\Lambda }`$, also considered in , the dependence on $`\mathrm{\Lambda }`$ can be quantified accurately and the relative decrease we find is in agreement with part of the analysis done in . Finally we also generalize our results to primordial perturbations spectra which are not scalefree, an interesting possibility to consider in view of the wide range of scales probed by PBH formation. We first review the formalism describing PBH formation.

## 2 PBH formation

We assume for simplicity that a PBH is formed when the density contrast averaged over a volume of the (linear) size of the Hubble radius satisfies $`\delta _{min}\delta \delta _{max}`$, and further that the PBH mass, $`M_{PBH}`$, is of the order of the “horizon mass” $`M_H`$, the mass contained inside the Hubble volume. Relyimg on semianalytic considerations it is common to take $`\delta _{min}=\frac{1}{3},\delta _{max}=1`$ but recent numerical simulations suggest rather $`\delta _{min}0.7`$  and show that $`M_{PBH}`$ can span a certain range, around $`M_H`$ though, at a given formation time. More accurately, when some scale defined by the wavenumber $`k`$ reenters the Hubble radius after inflation at some time $`t_k`$ with $`k=(aH)|_{t_k}`$, it can lead to the production of PBH with $`M_{PBH}M_H(t_k)`$. Obviously, there is a one-to-one correspondence between $`\frac{a(t_k)}{k},M_H(t_k)`$, and $`k`$.

For Gaussian primordial fluctuations, the probability density $`p_R(\delta )`$, where $`\delta `$ is the density contrast averaged over a sphere of radius $`R`$, is given by

$$p_R(\delta )=\frac{1}{\sqrt{2\pi }\sigma (R)}e^{\frac{\delta ^2}{2\sigma ^2(R)}}.$$
(1)
Here, the dispersion (mass variance) $`\sigma ^2(R)\left(\frac{\delta M}{M}\right)_R^2`$ is computed using a top-hat window function,

$$\sigma ^2(R)=\frac{1}{2\pi ^2}_0^{\mathrm{}}\text{d}kk^2W_{TH}^2(kR)P(k),$$
(2)
where $`P(k)`$ is the power spectrum (we assume isotropy of the ensemble). From a point of view of principles, the averages are quantum averages; however, an effective quantum-to-classical transition is achieved during inflation . For PBHs produced by inflationary perturbations, this quantum-to-classical transition is guaranteed for all masses of interest to us (see ).

The expression $`W_{TH}(kR)`$ stands for the Fourier transform of the top-hat window function divided by the probed volume $`V_W=\frac{4}{3}\pi R^3`$,

$$W_{TH}(kR)=\frac{3}{(kR)^3}\left(\mathrm{sin}kRkR\mathrm{cos}kR\right).$$
(3)
Hence the probability $`\beta (M_H)`$ that a region of comoving size $`R=\frac{H^1(t_k)}{a(t_k)}`$ has an averaged density contrast at horizon crossing $`t_k`$ in the range $`\delta _{min}\delta \delta _{max}`$, is given by

$$\beta (M_H)=\frac{1}{\sqrt{2\pi }\sigma _H(t_k)}_{\delta _{min}}^{\delta _{max}}e^{\frac{\delta ^2}{2\sigma _H^2(t_k)}}\text{d}\delta \frac{\sigma _H(t_k)}{\sqrt{2\pi }\delta _{min}}e^{\frac{\delta _{min}^2}{2\sigma _H^2(t_k)}},$$
(4)
where $`\sigma _H^2(t_k)\sigma ^2(R)|_{t_k}`$, and the last approximation is valid for $`\delta _{min}\sigma _H(t_k)`$, and $`(\delta _{max}\delta _{min})\sigma _H(t_k)`$.

Important conclusions can be drawn from (4). Let us consider first the value of $`\beta (M_H)`$ today. Today we have $`\sigma _H^2(t_0)10^8`$, so clearly the probability of forming a black hole today is extraordinarily small. This probability can increase in the primordial universe if the power is increased when we go backwards in time, but the probability will remain very small, $`\beta (M_H)1`$, at all times due to the magnitude of $`\delta _{min}^2/\sigma _H^2(t_k)1`$.

## 3 Mass variance in the presence of $`\mathrm{\Lambda }`$

When the universe contains a cosmological constant $`\mathrm{\Lambda }`$, this must be taken into account for a correct accurate calculation of the mass variance at early times. In this section, we will extend the formulas derived in . As stressed there, one should distinguish the behaviour of the quantity $`\sigma _H^2(t_k)`$, which is ultimately the quantity of interest, from the quantity $`k^3\varphi ^2(k,t_k)`$ or $`\delta _H^2(k,t_k)`$ with

$$\delta _H^2(k,t_k)\frac{k^3}{2\pi ^2}P(k,t_k)=\frac{2}{9\pi ^2}k^3\mathrm{\Phi }^2(k,t_k),$$
(5)
where $`t_k`$ is the PBH formation time of interest, deep in the radiation dominated stage. However, when dealing with a flat universe with $`\mathrm{\Omega }_{m,0}<1`$, we have today

$$\delta _H^2(k_0,t_0)\frac{k_0^3}{2\pi ^2}P(k_0,t_0)=\frac{2}{9\pi ^2}\mathrm{\Omega }_{m,0}^2k_0^3\mathrm{\Phi }^2(k_0,t_0),$$
(6)
where $`f_0`$ stands for any quantity $`f`$ evaluated today (at time $`t_0`$), $`\mathrm{\Omega }_{m,0}=\frac{\rho _{m,0}}{\rho _{cr,0}}`$ is the present energy density of dust-like matter relative to the critical density and $`\mathrm{\Omega }_{\mathrm{\Lambda },0}\frac{\mathrm{\Lambda }}{3H_0^2}=1\mathrm{\Omega }_{m,0}`$. We first relate the quantities appearing in (5,6) at the formation time $`t_k`$ and at the present time $`t_0`$ for arbitrary evolution of the universe after radiation domination and for a scalefree powerlaw spectrum.

General expressions with powerlaw spectrum: assuming a scalefree powerlaw primordial spectrum of the type $`k^3\mathrm{\Phi }^2(k)=A(t)k^{n1}`$ on super Hubble radius (“superhorizon”) scales, we then have

$$k^3\mathrm{\Phi }^2(k,t_k)=\left(\frac{2}{3}\right)^2\left(1\frac{H}{a}_0^ta𝑑t^{}\right)_{t=t_0}^2k_0^3\mathrm{\Phi }^2(k_0,t_0)\left(\frac{k}{k_0}\right)^{n1},$$
(7)
and analogously

$$\delta _H^2(k,t_k)=\left(\frac{2}{3}\right)^2\left(1\frac{H}{a}_0^ta𝑑t^{}\right)_{t=t_0}^2\mathrm{\Omega }_{m,0}^2\delta _H^2(k_0,t_0)\left(\frac{k}{k_0}\right)^{n1}.$$
(8)
The lower limit of integration in (7,8) can be safely taken to be zero. In (7,8), we have used a radiation dominated stage followed by some arbitrary evolution of the scale factor. In earlier work, we considered a radiation dominated stage followed by a matter dominated stage which constitutes a special case of (7,8). An effective cosmological constant as in quintessence models would also be a particular case of (7,8). However, in contrast to a pure cosmological constant $`\mathrm{\Lambda }`$, the time evolution of the scale factor $`a(t)`$ is model-dependent and cannot be given in full generality. The quantity $`k_0^3\mathrm{\Phi }^2(k_0,t_0)`$, or equivalently $`\delta _H^2(k_0,t_0)`$, at the present Hubble radius scale can be derived using the large angular scale CMB anisotropy data. It is that quantity that comes from observations which fixes the overall amplitude of the fluctuations spectrum. The COBE data show that it is of the following order of magnitude

$$k_0^3\mathrm{\Phi }^2(k_0,t_0)=0.86\times 10^8A_0^2(\{n_i\}),$$
(9)
where $`A_0^2(\{n_i\})`$ parametrizes the amplitude variations and is chosen such that

$$A_0^2(n=1,\mathrm{\Omega }_{m,0}=0.3)1A_0^2(n=1,\mathrm{\Omega }_{m,0}=1)1.94.$$
(10)
The exact amplitude depends on the cosmological parameters $`\{n_i\}`$, referring to the background as well as to the inflationary perturbations, and this model dependence is encoded in the quantity of order unity $`A_0(\{n_i\})`$. Eq.(10) assumes a powerlaw spectrum with spectral index $`n`$ at least on large scales. For fixed $`n1`$, while the absolute values in (10) are modified, the ratio between them is unaltered . Note that for a quintessence model, $`A_0^2(\{n_i\})`$ is model dependent.

Finally, we must relate all our results to the quantity of interest for the computation of the PBH abundance, the mass variance $`\sigma _H^2(t_k)`$ on the Hubble radius scale at horizon crossing time $`t_k`$. As stressed in , one has (with $`k=(aH)|_{t_k}`$)

$$\sigma _H^2(t_k)\alpha ^2(k)\delta _H^2(k,t_k).$$
(11)
It is crucial to distinguish both quantities $`\sigma _H(t_k)`$ and $`\delta _H(k,t_k)`$. As seen from (11), the quantity $`\sigma _H^2(t_k)`$ which depends on the averaging procedure through eq.(2) is correctly related to the (non-averaged) quantity $`\delta _H^2(k,t_k)`$ in a non-trivial way. The quantity $`\delta _H(k,t_k)`$ can be reconstructed at the time $`t_k`$ from its present value $`\delta _H(k_0,t_0)`$ using (8). But this is not the case for the quantity $`\sigma _H(t_k)`$ because the deformation of the power spectrum is different at the time $`t_k`$ and today. In other words,

$$T(k^{},t_0)T(k^{},t_k),$$
(12)
where the transfer function $`T(k,t)`$ is defined through

$$P(k,t)=\frac{P(0,t)}{P(0,t_i)}P(k,t_i)T^2(k,t),T(k0,t)1.$$
(13)
Here, $`t_i`$ is some initial time when all scales are outside the Hubble radius, $`kaH`$, we can take for example $`t_i=t_e`$, the end of inflation. For a powerlaw scalefree spectrum we have

$$\alpha ^2(k)=_0^{\frac{k_e}{k}}x^{n+2}T^2(kx,t_k)W_{TH}^2(x)\text{d}x,$$
(14)
where $`k_e`$ corresponds to the shortest fluctuations wavelengths with the size of the Hubble radius at the end of inflation. The transfer function $`T(k^{},t)`$ in the integrand of (14) must be taken at the time $`t_k`$, not today. The accurate value of $`\alpha (k)`$ requires numerical calculations but estimates made in  show a significant overestimation of the mass variance $`\sigma _H(t_k)`$ when it is not computed correctly using the right quantity $`\alpha (k)`$. One then gets that $`(10/9)^2\alpha ^2(k)25`$ (the value usually taken in the literature for a critical density universe) for all the mass range of PBH produced in the radiation era. If one is willing to use PBH formation as a precision tool in cosmology, it is important to check in how far the presence of a cosmological constant with $`\mathrm{\Omega }_{\mathrm{\Lambda },0}=0.7`$ brings further modifications.

An important conclusion can be immediately drawn by inspection of the integrand in (14) without accurate knowledge of the transfer function at time $`t_k`$. Indeed, as we are interested in times $`t_kt_{eq}`$ and in universes where $`\mathrm{\Omega }_\mathrm{\Lambda }`$ domination occurs late, it is clear that at the time $`t_k`$, neither the long-wave nor the short-wave fluctuation modes are affected in any way by the presence of (an effective) $`\mathrm{\Lambda }`$. As can be seen from (13), this implies that the transfer function at time $`t_k`$ does not depend on $`\mathrm{\Lambda }`$ and the same must apply therefore to the quantity $`\alpha (k)`$. We conclude that the influence of a(n effective) cosmological constant on the probability $`\beta (M_H)`$ comes solely from its influence on the quantity $`\delta _H^2(k,t_k)`$, or $`k^3\mathrm{\Phi }^2(k,t_k)`$. It is this influence that we will quantify in the next subsection. We now consider a powerlaw spectrum and specialize to a universe with a cosmological constant $`\mathrm{\Lambda }`$.

Powerlaw spectrum with $`𝚲`$: in order to account for the presence of a cosmological constant $`\mathrm{\Lambda }`$, we must replace the evolution of the scale factor $`a(t)`$ after the radiation dominated stage. The scale factor for this stage of the universe evolution is very well approximated by

$$a(t)=a_1\mathrm{sinh}^{2/3}(\beta t),$$
(15)
where $`\frac{2}{3}\beta =\sqrt{\mathrm{\Lambda }/3}=H_0\sqrt{\mathrm{\Omega }_{\mathrm{\Lambda },0}}`$, $`a_1=`$const. The evolution (15) smoothly interpolates between a pure (flat) dust-like matter dominated stage, with $`a(t)t^{\frac{2}{3}}`$, for $`\beta t1`$ which is of course the case right after $`t_{eq}`$, and a $`\mathrm{\Lambda }`$ dominated universe in the asymptotic future. In particular for scales for which $`z_{eq}>z(t_k)1`$, $`a(t_k)t_k^{\frac{2}{3}}`$. It is this evolution (15) which must be used in (7,8). It is physically appealing to express the results in terms of the quantity $`M_H(t_k)`$. Then the following result is obtained

$`k^3\mathrm{\Phi }^2(k,t_k)`$ $`=`$ $`\left({\displaystyle \frac{2}{3}}\right)^2\left(1{\displaystyle \frac{H}{a}}{\displaystyle _0^t}a𝑑t^{}\right)_{t=t_0}^2k_0^3\mathrm{\Phi }^2(k_0,t_0)`$ (16)
$`\times `$ $`\left[{\displaystyle \frac{k_{eq}}{k_0}}\right]^{n1}\left[{\displaystyle \frac{M_H(t_{eq})}{M_H(t_k)}}\right]^{\frac{n1}{2}}.`$
The evolution (15) must now be substituted in (16). Actually it is slightly more accurate to write the quantity $`\frac{k}{k_0}`$ as

$$\frac{k}{k_0}M_H(t_k)^{\frac{1}{2}},t_kt_{eq}$$
(17)
where the proportionality constant is independent of $`\mathrm{\Omega }_{m,0}`$ (and $`\mathrm{\Omega }_{\mathrm{\Lambda },0}`$). We will take now the following quantities: $`\mathrm{\Omega }_{r,0}=9.81\times 10^5\frac{g_{eff}}{3.36}h_{65}^2(\frac{T_{\gamma ,0}}{2.726})^4`$ is the relative energy density of relativistic matter today, $`g_{eff}`$ is the present effective number of relativistic degrees of freedom, $`h_{65}\frac{H_0}{65}\mathrm{km}/\mathrm{s}/\mathrm{Mpc}`$, $`T_{\gamma ,0}`$ is the present temperature of the CMB. Using these quantities, eq.(16) finally becomes for $`\mathrm{\Omega }_{\mathrm{\Lambda },0}=0.7`$

$`k^3\mathrm{\Phi }^2(k,t_k)`$ $`=`$ $`1.75\times 10^8{\displaystyle \frac{0.219}{I^2(\mathrm{\Omega }_{\mathrm{\Lambda },0})}}A_0^2(\{n_i\})`$ (18)
$`\times `$ $`\left[9.75\times 10^{26}h_{65}^1\left({\displaystyle \frac{g_{eff}}{3.36}}\right)^{\frac{1}{4}}{\displaystyle \frac{T_{\gamma ,0}}{2.726^{}K}}\right]^{n1}\left[{\displaystyle \frac{\mathrm{g}}{M_H(t_k)}}\right]^{\frac{n1}{2}},`$
where $`M_H(t_k)`$ is expressed in grams. In deriving (18) we have used

$`I(\mathrm{\Omega }_{\mathrm{\Lambda },0})`$ $``$ $`1{\displaystyle \frac{H_0}{a_0}}{\displaystyle _0^{t_0}}a(t)𝑑t1{\displaystyle \frac{2}{3\sqrt{\mathrm{\Omega }_{\mathrm{\Lambda },0}}}}{\displaystyle _0^d}\left[{\displaystyle \frac{\mathrm{sinh}x}{\mathrm{sinh}d}}\right]^{\frac{2}{3}}𝑑x`$ (19)
$`d`$ $``$ $`{\displaystyle \frac{1}{2}}\mathrm{ln}{\displaystyle \frac{1+\sqrt{\mathrm{\Omega }_{\mathrm{\Lambda },0}}}{1\sqrt{\mathrm{\Omega }_{\mathrm{\Lambda },0}}}},`$ (20)
which gives the following numerical result substituted in (18)

$$I(0.7)=0.468.$$
(21)
Hence, $`I^2(0.7)=4.57`$ gives an increase of $`64\%`$ compared to the value $`25/9=2.78`$ obtained for a critical density flat universe, $`\mathrm{\Omega }_{m,0}=1`$. On the other hand normalization to the CMB fluctuations decreases $`A_0^2`$ by a little bit more than $`48\%`$, as seen from (10). Therefore both effects combined lead to a decrease of about 15%. As for $`\alpha (k)`$, we have seen above that it is insensitive to the presence of a cosmological constant. From (17), the correspondence between the (approximate) PBH mass $`M_H(t_k)`$ and $`k`$ is independent of $`\mathrm{\Omega }_{m,0}`$ for $`t_kt_{eq}`$. Therefore we conclude that, in a flat universe, a cosmological constant with $`\mathrm{\Omega }_{\mathrm{\Lambda },0}=0.7`$ will decrease the mass variance $`\sigma _H^2(t_k)`$ as follows

$$\sigma _H^2(t_k)|_{\mathrm{\Omega }_{\mathrm{\Lambda },0}=0.7}0.85\sigma _H^2(t_k)|_{\mathrm{\Omega }_{m,0}=1}$$
(22)
As a result, the significantly lower value estimated in  is further reduced by about $`15\%`$, further diminishing the probability for PBH formation. This is in good agreement with the analysis performed in . Still, it is instructive that these authors have incorrectly assumed that $`\sigma _H(t_k)=C\delta _H(t_k)`$ where the constant $`C`$ is the same at all times $`t_k`$ up to the present time $`t_0`$. Nevertheless, their eq.(4.30) would give essentially the same relative decrease of $`\sigma _H(t_k)`$ due to the presence of a cosmological constant as in (22). This is because the correct factor $`\alpha (k)`$ does not depend on $`\mathrm{\Lambda }`$.

We finally note that equation (18) makes use of the observed amplitude today on the present Hubble radius scale and, as far as perturbations are concerned, combines it with an assumed (powerlaw) behaviour towards small scales on a very broad range of scales. Other behaviours are certainly possible however. This is reminiscent of the primordial gravitational wave background generated during inflation extending up to frequencies as high as $`10^{10}`$Hz. There too, one can imagine a behaviour towards large frequencies departing from a simple scalefree law (see e.g.  for such a model with a jump in the tensorial spectral index $`n_T`$). Hence if the assumption of a scalefree spectrum does not hold, a more general expression will be needed. For this reason, we now generalize our results also to these cases.

Spectrum with a characteristic scale: A further important generalization concerns the primordial fluctuations spectrum itself. Indeed, the equations written in the previous subsection assume a scalefree spectrum. However, this needs not be the case especially in view of the large range of scales that are probed by PBH formation.

Let us therefore define in full generality

$$k^3\mathrm{\Phi }^2(k,t_k)\left(1\frac{H}{a}_0^ta𝑑t^{}\right)_{t=t_k}^2F(k)=\frac{4}{9}F(k),$$
(23)
where $`F(k)`$ can be any complicated function of $`k`$. The expression (23) represents the primordial spectrum on “super-Hubble radius” (superhorizon) scales. For example, the spectrum of double inflation considered in  is of this general type. The corresponding generalization of (7), or (8), leads to a more complicated equation, viz.

$`k^3\mathrm{\Phi }^2(k,t_k)`$ $`=`$ $`\left({\displaystyle \frac{2}{3}}\right)^2\left(1{\displaystyle \frac{H}{a}}{\displaystyle _0^t}a𝑑t^{}\right)_{t=t_0}^2k_0^3\mathrm{\Phi }^2(k_0,t_0)`$ (24)
$`\times `$ $`{\displaystyle \frac{F(\alpha _1M_H^{\frac{1}{2}}(t_k))}{F(k_0)}},`$
where $`\alpha _1`$=constant. In case the function $`F(k)`$ is actually of the form $`F(\frac{k}{k_s})`$, where $`k_s`$ defines the characteristic scale – an example of such a spectrum was found in  and considered in  – eq.(24) can be recast into a slightly simpler form

$`k^3\mathrm{\Phi }^2(k,t_k)`$ $`=`$ $`\left({\displaystyle \frac{2}{3}}\right)^2\left(1{\displaystyle \frac{H}{a}}{\displaystyle _0^t}a𝑑t^{}\right)_{t=t_0}^2k_0^3\mathrm{\Phi }^2(k_0,t_0)`$ (25)
$`\times `$ $`{\displaystyle \frac{F\left(\sqrt{\frac{M_s}{M_H(t_k)}}\right)}{F(k_0/k_s)}}`$
with $`M_sM_H(t_{k_s})`$ and $`t_{k_s}<t_{eq}`$. Specializing to the particular case $`\mathrm{\Omega }_{\mathrm{\Lambda },0}=0.7`$ just requires the substitution, like in (18), of the corresponding numbers into (24,25).

Finally, we come to the calculation of $`\sigma _H(t_k)`$ itself. We now have the corresponding generalization to primordial spectra of arbitrary shape

$$\sigma _H^2(t_k)=\frac{8}{81\pi ^2}_0^{\frac{k_e}{k}}F(kx)x^3T^2(kx,t_k)W_{TH}^2(x)\text{d}x.$$
(26)
In particular, the general expression for $`\alpha ^2(k)`$ is given by

$$\alpha ^2(k)=_0^{\frac{k_e}{k}}\frac{F(kx)}{F(k)}x^3T^2(kx,t_k)W_{TH}^2(x)\text{d}x.$$
(27)
Again, for the case of interest to us, $`t_kt_{eq}`$, the transfer function at the time $`t_k`$ and therefore also $`\alpha (k)`$ are independent of $`\mathrm{\Lambda }`$. We conclude that the same decrease found in (22) will apply here too. Note that (27) extends the result (14) derived in  for a powerlaw scalefree spectrum which just corresponds to $`F(k)k^{n1}`$. A characteristic scale in the primordial spectrum is an interesting possibility with respect to PBH formation in view of the large range of scales involved, much larger than CMB anisotropy or LSS formation. We have already considered some simple toy models in  and interesting results were obtained. The detailed numerical study of more sophisticated spectra and their possible relevance to observations is under progress .


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# Probing SZ Source Detection with Gasdynamical Simulations

## 1. Semi-analytic cf. Hydro Approaches to SZ Forecasts

1.1 The Resolution of Upcoming SZ Experiments: The Compton upscattering of CMB photons by hot inhomogeneous (nonlinear) gas leads to secondary CMB anisotropies $`\mathrm{\Delta }T/T(\widehat{q},\nu )=2y_C(\widehat{q})\psi _K(h\nu /k_BT_\gamma )`$ in direction $`\widehat{q}`$ at frequency $`\nu `$, where $`y_C=(\sigma _T/m_ec^2)n_ek_B(T_eT_\gamma )𝑑𝚕.𝚘.𝚜`$ is the Compton y-parameter and $`\psi _K`$ depends only upon frequency.111Here, $`\sigma _T`$ is Thompson cross section, $`m_e`$ is the electron mass, $`T_\gamma `$ is the CMB photon temperature, and $`d𝚕.𝚘.𝚜`$ is the $`\widehat{q}`$-line-of-sight radial distance element. $`\psi _K(x)=2(x/2)(e^x+1)/(e^x1)`$ is 1 in the Rayleigh-Jeans region, zero at 217 GHz, negative above. It is because $`y_C`$ is a direct probe of the line integral of the electron pressure in the hot intergalactic medium that the heavy investment in SZ experiments is so worthwhile.

SZ observations of individual rich clusters have been possible for a decade, are now routine (e.g., Carlstrom et al., 1999), and complementary to X-ray, optical and weak lensing observations. For resolved sources, the surface brightness of an SZ source is independent of its redshift. Even with the expected source evolution, this property should make the SZ effect a valuable probe of the cluster/group near/mid-field even at redshifts $`z1`$, when we expect the system to be in a very active merging state. Thus, the era of blank field (or ambient) SZ surveys is upon us, some targeting the $`1^{}`$ resolution well-matched to the cluster/group system at $`z1`$, others with $`5^{}`$ resolution, probing larger sky fractions, albeit with considerably enhanced source confusion. Specifications of a sample of upcoming/proposed SZ experiments are:

Bolometer-based: ACBAR: Viper telescope, 16 element, multi-frequency, $`4^{}`$ fwhm resolution, now; Bolocam/CSO: 10.4m CSO telescope, 151 pixels, 150, 220, 270 GHz, $`1^{}`$, fall 2001; Bolocam on the LMT?; ACT: 3 32x32 pixel bolometer array, $`1.7^{}`$, proposed; Planck: $`7^{}`$ at 150 GHz, $`5^{}`$ at 220 GHz, full sky, 2007.

HEMT-based Interferometers: OVRO mm array: 6 dish, 10.4m, 30 GHz, now; BIMA: 10 dish, 6.1m, 30 GHz, now; CARMA: OVRO+BIMA; CBI: 13 dish, 0.9m, 30 GHz, $`4^{}`$; SZA: 6 dish, 3.5m, 30 GHz (+90 GHz), $`2^{}`$; AMIBA: 19 dish, 1.2m+0.3m, 90 GHz, $`2^{}`$; AMI: 10+8 dish, 3.7m+13m, 15 GHz, $`2^{}`$. The resolution can be improved by spreading the dishes to longer baselines.

1.2 Historical Semi-analytic SZ Forecasting: SZ estimates and limits derived from them were influential ever since Sunyaev and Zeldovich proposed the effect. First, attention was paid to baryon-dominated (BDM) models, with entropy injection via shocks or radiation, then to shock-heated neutrino-dominated (HDM) models, and then the many variants of cold dark matter (CDM) models, often with strong “feedback” of energy into the pregalactic or intergalactic medium. For example, in the eighties one of us (Bond et al., 1980s) did HDM forecasts, first using the popular pancake treatment of structure formation, then a better cluster-based treatment using density peaks of various masses, including both Poisson and continuous clustering contributions of these “shots” (B88). Explosion-dominated models of structure formation in CDM, BDM models, from very massive objects, galaxies, superconducting strings, extreme preheating, etc. were also addressed in B88. All of these models became severely challenged by the COBE/FIRAS data which gave a $`10^4`$ 95% CL upper bound to the allowed fraction of the CMB radiation in a Compton cooling distortion.

Early SZ maps using cluster/group-scale peaks in CDM models were also constructed in the eighties (B90). In the nineties, the calculations of SZ maps became more sophisticated with the peak-patch technique, which included correct spatial clustering of halos, but “painted on” simple parameterized pressure-profiles within the halos (Bond et al., 1990s, Bond & Myers 1996, Bond & Crittenden 2001 \[BC01\]).

1.3 Hydro Approaches: Early single-cluster SPH calculations (Bond et al., 1990s) became more sophisticated as the codes and computing power improved, as described for example in the ITP “adiabatic” cluster comparison test (Frenk et al., 2000), for which SZ, X and weak lensing maps are shown in BC01. Ideas of the cosmic web interconnections of clusters of peak-patches were used to create optimally-designed rare supercluster (TreePM-SPH) simulations (Bond et al., 1998, reviewed in BC01) that included a proper tidal field acting on its 104 Mpc high resolution patch (comoving lattice spacing $`1.0\mathrm{Mpc}`$, best $`z`$=0 resolution $`20\mathrm{kpc}`$) and cooling (but no feedback) to see which, if any, of the X, SZ or weak lensing probes could be sensitive to mid-field and far-field structures around clusters and groups (e.g., the far-field filamentary bridges). As expected, we found weak lensing probes the far-field better than SZ, which does better than X. However, a critical issue is how to reveal such extended-source patterns, given the projected contributions from the clusters and environs behind and ahead of the supercluster targets (Sec. 3).

In recent years, simulated SZ maps generated from hydrodynamical cosmological simulations have been used to predict what the experiments should see, mostly with emphasis on low order statistics such as the angular power spectrum. Even with the great improvements in computing power and codes we have seen, only a relatively small number of hydro realizations per SZ map-making exercise are being done, and so all such work remains statistically incorrect. Nonetheless, we believe these approximate treatments are useful steps along the path to that brave day when the full redshift range relevant to the projected maps from, say, 0 to 2, is do-able, the space tiled by contiguous simulation patches self-consistently constructed to have coherent long-waves joining them, all at the required resolution. This is routinely and rapidly done with the painted-halo peak-patch approach (Bond & Myers 1996).

## 2. Approximate SZ Map-Making using High Resolution Hydro

2.1 Hydro Simulations with Gasoline: We are applying the very efficient parallelized “Gasoline” code, developed by one of us (JW) in collaboration with Joachim Stadel and Tom Quinn, to a new round of huge LSS simulations targeting the SZ effect. This tree+SPH code uses the smooth particle hydrodynamics method with a pure tree-based gravity solver and has spatially-adaptive time stepping. It has been parallelized using the MPI architecture and shows excellent scalability. The results presented here are based on the analysis of a 200 Mpc high resolution simulation of a “now standard” $`\mathrm{\Lambda }`$CDM cosmology ($`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, $`\mathrm{\Omega }_m=0.3`$, $`\mathrm{\Omega }_bh^2=0.020`$, $`h=0.7`$, $`n_s=1`$, $`\sigma _8`$=0.90) using a “workhorse” level of $`256^3`$ dark matter and $`256^3`$ gas particles (lattice spacing $`0.78\mathrm{Mpc}`$, best resolution $`15\mathrm{kpc}`$). We are now analyzing a larger (400 Mpc box) $`\mathrm{\Lambda }`$CDM simulation using $`512^3`$ dark matter and $`512^3`$ gas particles (now with $`\mathrm{\Omega }_bh^2=0.022`$), performed on a large-memory 114 (667 MHz) processor COMPAQ SC cluster at McMaster, that required about 80 GB of memory and took $`40`$ days of wall time to run — a “state-of-the-art” simulation for SZ studies. The $`256^3`$ run required 15 GB of memory and less than 6 days on 88 processors. The specific calculations were “adiabatic”, in the sense that only shocks could inject entropy into the medium. Other sources of entropy injection, from galaxy winds for example, are expected and generally may be highly inhomogeneous, a complication important to explore but which we ignore for this exercise.

2.2 SZ Maps with Experimental Beams and Noise: Given only one single medium-sized simulation volume whose output is densely sampled in redshift, we create a “pseudo-realization” of the cosmic structure by stacking randomly translated and rotated copies of the same periodic box, an approach taken by other authors (e.g. da Silva et al., 2000; Springel et al., 2001). The SZ maps are generated by projecting the gas pressure in each copy of the box along the line of sight and later adding all the projections. This is inadequate because objects at various times in their history are seen again and again, but one hopes that it is good enough for statistical exploration if the size of the volume is not too small. As computing power improves, the number of boxes to be brought into the mix will be larger and larger, as will the size of the individual ones.

Fig. 1 shows the effect of smoothing for beams spanning the range of the proposed SZ experiments, and also how the addition of varying levels of homogeneous noise obscure the SZ source structures. The maps were made at Rayleigh-Jeans wavelengths, so $`\mathrm{\Delta }T/T2y_C`$. Each experiment will have its own special $`\mathrm{}`$-space filtering which truncates at low $`\mathrm{}`$ as well as high, but for our purposes this simple Gaussian-filtered map will do to make our points. Note the high source confusion expected for experiments with beam sizes $`\mathrm{}>5^{}`$.

2.3 Finding SZ Sources Using SZ Maps Alone: The preliminary approach to source identification shown in Fig. 1 used an algorithm borrowed from optical astronomy developed for galaxy identification by Yee (1991), but more optimal object identification algorithms appropriate for separating the SZ signal from primary CMB signal and Galactic foregrounds as well as noise (following the “optimal” algorithms described in BC01) are needed to analyze scanned maps, both single-dish bolometer-style and interferometer-style using mosaicing/drifting.

2.4 Where Does Most of the Contribution Come From? It is clear visually that most of the contribution to the noise-free SZ maps comes from concentrated sources. To address this quantitatively, we applied overdensity cuts $`\delta _{g,cut}`$ to the gas particles in our SPH simulations that were allowed to contribute to the SZ effect, and compared the resultant maps visually and using the one-point distribution function of the pixel values of the temperature fluctuations (Fig. 2). Except for the density cut, all other aspects of the “stacking of boxes” map-making method were treated in the way outlined above to facilitate comparison. Since SZ experiments typically filter long wavelengths (some much more than others), subtracting off the means $`\overline{\mathrm{\Delta }T}`$ of the maps from the pixel values $`\mathrm{\Delta }T_p`$ is a good way to compare what the effect of the cuts is. The histogram sequence with varying $`\delta _{g,cut}`$ in Fig. 2 shows that for $`y_C`$ above $`\overline{y_C}`$ convergence occurs for $`\delta _{g,cut}\mathrm{}<100`$. Our $`\delta _{g,cut}`$ SZ maps show that the pixels just below this convergence point, where the deviations start to appear, are contiguous to the high pixels, and define the mid-field/far-field skirt that would define the pressure profile for the extended-source model. How far one needs to go is very dependent upon the noise and filter characteristics of the various experiments that we are exploring. At lower levels, the pixels break out into the distributed filamentary gas (i.e., outside of groups.) SZ maps of thin slabs in redshift (with density cuts) are proof of this extended-object-contribution picture. Low mass groups (random superpositions) populate the interfilamentary regions in deep SZ maps, although they would be filtered out by experiments and not be discernible from the interfilamentary gas .

2.5 Thermal SZ Power Spectra: Fig. 3 contrasts the current CMB data on primary anisotropies with the SZ $`𝒞_{\mathrm{}}`$ from our $`\mathrm{\Lambda }`$CDM SZ maps, both the small ones using the “stacking of boxes” and the larger scale ones using peak-patches (BC01). Even though power is concentrated in sources, the $`𝒞_{\mathrm{}}`$ spectrum derived from our SZ maps does show the angular scales we would most like to probe. In Fig. 3 we can see that at Planck resolution, $`\mathrm{}_s1600`$, $`z<0.5`$ sources are the most prominant contributors, but at the $`1^{}`$-$`2^{}`$ scale of ground-based bolometer arrays and interferometers, the $`z\mathrm{}>0.5`$ cluster system dominates. At high $`\mathrm{}`$, the fate of gas in small clusters and groups is an ongoing uncertainty, reflected in the location of the $`𝒞_{\mathrm{}}`$ peak and the $`\mathrm{}`$ behaviour beyond. The overall $`𝒞_{\mathrm{}}`$ magnitude is quite sensitive to cosmological parameters, in particular $`\sigma _8`$ and its evolution.

## 3. Simulating Source Localization and Removal in SZ Maps

3.1 The Needle in a Haystack Problem: To address whether physically-connected supercluster concentrations can be identified in the pressure-projected SZ maps, we generated individual SZ maps for the largest superclusters found at intermediate redshifts in the simulated box (e.g., the largest at $`z`$=0.82), and superimposed them on top of our pseudo-realization SZ maps. We found that the strong, highly concentrated, sources still stand out, but not the filamentary structures: in fact, many apparent filamentary sources that do stand out are actually due to random superposition.

3.2 Templates from non-CMB Surveys to Localize in Redshift: As well as “cleaning” future SZ maps of other CMB signals and noise, we hope it will be possible to remove the contribution from foreground and background concentrated SZ sources to allow access to structures in a target redshift range. This will not be possible without adding extra information, e.g., from deep surveys in the optical, X-ray and weak-lensing. The mass, redshift, size, orientation and other information on optically-detected clusters can be used, e.g., to place parameterized intra-cluster gas profiles at their locations. Although this would only allow a (rather dirty) form of cleaning to enhance SZ structures, in conjunction with Monte Carlo error estimations (and follow-up observations), with appropriate algorithm development it would be a dramatic improvement over what can be done with field SZ maps alone.

We are studying the viability of this approach by coupling our simulated SZ maps to the cluster detection characteristics of the very successful 100 deg2 (22 patches X 5 deg2) optical photometric “Red-Sequence Cluster Survey” just completed by Yee and Gladders (2001). Proposed optical surveys such as RCS2 or VISTA, covering 1 and 2 orders of magnitude larger areas, are planned for the next five years.

When a pseudo-realization (pyramid) of the cosmic structure is generated by stacking copies of the simulation box, we not only create the corresponding simulated SZ maps, but also generate a catalogue of the clusters/groups in the realization by properly translating, rotating, etc. the halos identified in the box with a group-finder at each redshift. Fig. 4 shows how the clusters in one such pseudo-realization are related to the corresponding SZ map and a visualization of the detectability and localization of the clusters if we had a photometric survey with the RCS characteristics.

3.3 SZ Maps Using Cluster Catalogues: Since the dominant contribution to SZ maps is due to concentrated sources, as shown above, one can also create fast Monte Carlo simulations by using catalogues of halos identified in very large volume (but low resolution) N-body only simulations or generated by the “peak-patch” technique (Bond & Myers 1996). The intracluster gas is modeled by “painting” simple parameterized profiles on the halos, though with the improvement in progress of using (variously averaged) pressure profiles of the clusters identified in our high resolution boxes. These approaches offer the advantage of allowing a much faster generation of cosmological realizations of the structures most relevant for the study of the SZ effect. Moreover, rare events in the cosmic structure, missing in periodic box hydro simulations, are now accurately included because coherent box-to-box long waves are. The drawback is, of course, that much hinges on profile choice.

3.4 Summary and Future Explorations: We described here our use of high resolution hydro simulations to develop the “extended source” model of the highly non-Gaussian SZ distribution. We plan to generate more and higher resolution hydro simulations with entropy feedback and cooling included to refine our SZ predictions. For the adiabatic calculations shown here, we have demonstrated that, although gas distributed in filaments and membranes in the IGM have non-negligible SZ signals, the observable range for planned experiments is dominated by the “extended-source” picture. We also addressed the issue of source identification in SZ maps of the size, resolution and noise level that mimic planned observing campaigns, and explored how optical photometric surveys such as the “Red-Sequence Cluster Survey” can be used to help to find SZ sources and localize them in redshift. This could allow us to identify supercluster structures, i.e., to deproject SZ maps. Indeed, given that large area optical surveys will be available, an argument can be made for catalogue-targeted rather than blank-field SZ observations. We expect both strategies will be used.

To understand the complex residual maps after unwanted extended-source removals, a large number of fast Monte Carlos will be essential, precluding a hydro-only approach with current computational power. The extended-source approach applying constrained mean pressure-profiles to halos identified in ultra-large low-resolution N-body simulations or by the peak-patch technique, calibrated with the high resolution hydro results, is a worthwhile path to further explore. The snapshot of the work described here mostly shows that there is much to develop in SZ numerical simulations and in analysis tools to directly confront the exciting new SZ datasets coming down the pipe.

## References

Bond, J.R. et al., 1980s: Szalay, Bond & Silk 1983, NATO ASI Series C 117, 8, 3rd Rencontre de Moriond; Bond 1988, in The Early Universe, Proc. 1986 NATO School, Reidel \[B88\]; Bond 1990, in The Cosmic Microwave Background: 25 Years Later, Proc. 1989 L’Aquila Conf., Kluwer \[B90\]

Bond, J.R. et al., 1990s: Bond & Myers 1991, in Primordial Nucleosynthesis and the Early Universe, Proc. 1990 IUPAP Conference, ed. K. Sato, Kluwer; Bond & Myers 1994, in Clusters of Galaxies, Proc. XXIXth Rencontre de Moriond; Bond 1996, in Cosmology and Large Scale Structure, 1993 Les Houches Session LX, Elsevier, 469 \[B96\]

Bond, J.R. & Myers, S.T. 1996, ApJS, 103, 1-39; 41-62; 63-79 \[BM96\]

Bond, J.R., Kofman, L., Pogosyan, D. & Wadsley, J. 1998, astro-ph/9810093; Pogosyan et al., 1998, astro-ph/9810072

Bond, J.R. & Crittenden, R.G. 2001, in Structure Formation in the Universe, Proc. Nato ASI, p. 241, Kluwer, astro-ph/0108204 \[BC01\]

Carlstrom, J.E., Joy, M.K, Grego, L., Holder, G.P., Holzapfel, W.L., Mohr, J.J., Patel, S. & Reese, E.D. 1999, astro-ph/9905255

da Silva, A.C., Barbosa, D., Liddle, A., & Thomas, P. 2000, MNRAS, 317, 37

Frenk, C.S. et al., 2000, ApJ, 525, 554

Springel, V., White, M. & Hernquist, L., 2001, astro-ph/0008133

Yee, H.K.C. 1991, PASP, 103, 396

Yee, H.K.C. & Gladders, M.D. 2001, TAW8 proceedings, ASP; Gladders & Yee 2000, AJ, 120, 2148


text:
# On the Classical Limit of Quantum Mechanics

## 1 Introduction

According to the general wisdom there shouldn’t be any problem with the classical limit of quantum mechanics. In fact, in any textbook of quantum mechanics one can easily find a section where the solution of this problem is explained (see, e.g., ) through Ehrenfest theorem, WKB approximation or simply the observation that the canonical commutation relations become Poisson brackets. Indeed, one might easily get the impression that it is only a matter of putting all known results into order for obtaining a rigorous derivation of classical mechanics from quantum mechanics. Consider, for example, the standard argument based on the Ehrenfest theorem: if the initial wave function is a narrow wave packet, the packet moves approximately according to Newtonian law $`F=ma`$. This argument entails that classicality is somehow associated with the formation and preservation of narrow wave packets.

There are, however, several problems connected with this. The most serious one is that a wave packet typically spreads and there is a definite time after which the classical approximation will break down. Even if it might appear that, for massive bodies, the wave packet will remain narrow for very long times, it can easily be shown that interactions will typically generate very spread out wave functions, even for massive bodies (e.g, for the center of mass of an asteroid undergoing chaotic motion). But which mechanism should prevent the wave function from spreading?

Recently, it has been suggested that decoherence, due to the interaction of the system with its environment could provide the desired mechanism: The environment, constantly interacting with the body, could somehow act as a measuring device of the macroscopic variables of the body—say, its center of mass—producing in this way a narrow wave function in the macroscopic directions of its configuration space (see  and references therein). But the composite system formed by the system of interest and its environment is itself a closed system and Schrödinger’s evolution of this enlarged system tends to produce spreading of the total wave function over the total configuration space. Thus, decoherence alone is not sufficient to explain the emergence of the classical world from standard quantum mechanics: there is still the necessity to add to Schrödinger’s equation the collapse of the wave function. Within standard quantum mechanics, this is the only way to guarantee the formation of a narrow wave function in the macroscopic directions of the configuration space of the system. However, Schrödinger’s evolution plus the collapse is not a precise microscopic theory: the division between microscopic and macroscopic world (where the collapse takes place) is not part of the theory. Thus, as Bell has suggested , we need to go beyond standard quantum mechanics: or the wave function doesn’t provide the whole description of the state of a system or Schrödinger’s equation needs to be modified (for a proposal of this kind, see  ).

In this paper we shall move the first steps towards a complete derivation of the classical limit within the framework of Bohmian mechanics, a theory about particles moving in physical space and which accounts for all quantum phenomena. While we refer to future work for a complete and thorough analysis (see  and ) we shall show here how Bohmian mechanics allows to go much beyond the standard approach and to explain the emergence of classicality even for spread out wave functions. We shall formulate the classical limit as a scaling limit in terms of an adimensional parameter $`ϵ`$ given by the ratio between two relevant length scales, namely, the “wave length” of the particle, and the “scale of variation” of the potential $`L`$. We shall show how, in some special cases, the emergence of classical behaviour is associated with the limit $`ϵ0`$.

## 2 Classical Limit in Bohmian Mechanics

Bohmian mechanics is a theory in which the world is described by particles whose configurations follow trajectories determined by a law of motion. The state of a system is described by the couple $`(X,\psi )`$, where $`X=(X_1,\mathrm{},X_N)`$ are the configurations of the particles composing the system and $`\psi `$ is the wave function evolving according to Schrödinger’s equation. For a review of Bohmian mechanics, see the other contribution to the same volume and references therein .

In order to formulate the classical limit in Bohmian mechanics, it can be useful to write the wave function $`\psi `$ in the polar form $`\psi =R\text{e}^{\frac{i}{\mathrm{}}S}`$. From Schrödinger’s equation

$$i\mathrm{}\frac{\psi }{t}=\underset{k=1}{\overset{N}{}}\frac{\mathrm{}^2}{2m_k}_k^2\psi +V\psi ,$$

one obtains the continuity equation for $`R^2`$,

$$\frac{R^2}{t}+\mathrm{div}\left[\left(\frac{_kS}{m}\right)R^2\right]=0,$$
(1)
and the modified Hamilton-Jacobi equation for $`S`$

$$\frac{S}{t}+\frac{(_kS)^2}{2m}+V\underset{k}{}\frac{\mathrm{}^2}{2m_k}\frac{_k^2R}{R}=0.$$
(2)
Equation (1) suggests that $`\rho =R^2`$ can be interpreted as a probability density. Note that equation (2) is the usual classical Hamilton-Jacobi equation with an additional term

$$U\underset{k}{}\frac{\mathrm{}^2}{2m_k}\frac{_k^2R}{R},$$
(3)
called the quantum potential. One then sees that the (size of the) quantum potential provides a rough measure of the deviation of Bohmian mechanics from its classical approximation.

In this way, it might seem that the classical limit is something trivial: ensure the quantum potential is somehow small and then classical mechanics arises from Bohmian mechanics. What is not trivial at all is to understand what are the physical conditions corresponding to the smallness of the quantum potential. In the next sections we shall discuss a simple model of a macroscopic body moving in an external potential and we shall see that there exists a precise limit in which the time evolution of the center of mass of the body is approximately classical.

### 2.1 Motion in an External Potential

Consider a macroscopic body composed of $`N`$ particles, with positions $`(X_1,\mathrm{},X_N)`$, and masses $`m_1,\mathrm{},m_N`$, subjected only to internal forces. The center of mass of the body is

$$X=\frac{_im_iX_i}{_im_i}.$$

The Hamiltonian of the body can be written as

$$H=\frac{\mathrm{}^2}{2m}^2+H_{\mathrm{rel}},$$
(4)
where $`m_im_i`$, and $`H_{rel}`$ is depending only on the relative coordinates $`y_i=x_ix`$ (and their derivatives). Therefore, if the wave function of the body $`\mathrm{\Psi }=\mathrm{\Psi }(x,y)`$ (at some “initial” time) factorizes as a product of the wave function $`\psi =\psi (x)`$ of the center of mass and the wave function $`\varphi =\varphi (y)`$ of the internal degrees of freedom, this product form will be preserved by the dynamics and the state $`(X,\psi )`$ will evolve autonomously: $`\psi `$ satisfies to Schrödinger’s equation with Hamiltonian (4) and $`X`$ evolves according to

$$\frac{dX_t}{dt}=\frac{\mathrm{}}{m}\mathrm{Im}\left[\frac{\psi (X_t,t)}{\psi (X_t,t)}\right].$$
(5)
If there is an external potential $`_iV_i(q_i)`$, the Hamiltonian will assume the form

$$H=\frac{\mathrm{}^2}{2m}^2+V(x)+H^{(x,y)}$$
(6)
where $`V(x)=_iV_i(x)`$, $`H^{(x,y)}=H_{\mathrm{rel}}+H_{\mathrm{int}}`$, with $`H_{\mathrm{int}}`$ describing the interaction between the center of mass and the relative coordinates. If $`V_i`$ are slowly varying on the size of the body, $`H_{\mathrm{int}}`$ can be treated as a small perturbation, and, in first approximation, neglected. Thus, if $`\mathrm{\Psi }=\mathrm{\Psi }(x,y)=\psi (x)\varphi (y)`$, at some time, this product form will be preserved by the dynamics. In this way we end up again with a very simple one body problem: $`\psi `$ evolves according to Schrödinger’s equation with Hamiltonian

$$H=\frac{\mathrm{}^2}{2m}^2+V(x)$$

and the position $`X`$ of the center of mass of the body evolves according to (5).

### 2.2 Classical Limit as a Scaling Limit

Usually, the classical limit is associated with the limit $`\mathrm{}0`$, meaning by this $`\mathrm{}A_0`$, where $`A_0`$ is some characteristic action of the corresponding classical motion (see, e.g., , , ). Note that, while $`\psi `$ doesn’t have any limit as $`\mathrm{}`$ goes to zero, the couple $`(R,S)`$, defined by the $`\mathrm{}`$-dependent change of variables $`\psi =R\text{e}^{\frac{i}{\mathrm{}}S}`$, does have a limit. Formally, this limit can be read by setting $`\mathrm{}0`$ in equations (1) and (2) and thus the couple $`(R,S)`$ becomes the pair $`(R^0,S^0)`$, where $`R^0`$ satisfies the classical continuity equation and $`S^0`$ the classical Hamilton-Jacobi equation.

The condition $`\mathrm{}A_0`$ is often regarded as equivalent to another standard condition of classicality which involves some relevant length scales of the motion: if the de Broglie wave length $`\lambda `$ is small with respect to the characteristic dimension $`L`$ determined by the scale of variation of the potential, the behavior of the system should be close to the classical behavior in the same potential (see, e.g., ). This condition relates in a completely transparent way a property of the state, namely its wave length, and a properties of the dynamics, namely the scale of variation of the potential.

We shall not enter here into the problem of finding a precise characterization of $`\lambda `$ and $`L`$ (for which we refer to  and ). For the present purposes it is sufficient to keep in mind that the de Broglie wave length should be regarded as function of the initial wave function, $`\lambda =\lambda (\psi _0)`$, e.g., given in terms of the mean kinetic energy with respect to $`\psi _0`$, and the scale of variation of the potential should be regarded as a suitable function of the potential, $`L=L(V)`$, for example, for a potential of the form $`V(x)=\mathrm{sin}(\frac{2\pi }{a}x)`$, $`L=a`$, for a constant potential (free case) $`L=\mathrm{}`$.

The length scales $`\lambda `$ and $`L`$ allow to define the natural macroscopic scales $`x^{}`$ and $`t^{}`$ for describing the motion,

$$x^{}=\frac{x}{L},t^{}=\frac{t}{T}.$$
(7)
The time scale $`T`$ is defined as $`T=\frac{L}{v}`$ and $`v`$ is the speed defined by $`\lambda `$, $`v=\frac{\mathrm{}}{m\lambda }`$. The scales $`L`$ and $`T`$ tell us what are the fundamental units of measure for the motion: $`L`$ is the scale in which the potential varies and $`T`$ is the time necessary to the particle to see its effects. We expect the Bohmian motion on these scales to look classical when the adimensional parameter

$$ϵ\frac{\lambda }{L}$$

is getting smaller and smaller. This means in particular that we expect the quantum potential to become negligible (with respect to the kinetic energy) whenever $`ϵ0`$.

In the next two sections we shall study some examples of wave functions and potentials for which we can show explicitly that the classical limit arises.

## 3 Quasi Classical Wave Functions

Consider a family of wave functions depending on $`\mathrm{}`$ of the short wave form

$$\psi _0^{\mathrm{}}(x)=R_0(x)\text{e}^{\frac{i}{\mathrm{}}S_0(x)},$$
(8)
where $`R_0(x)`$ and $`S_0(x)`$ are functions not depending on $`\mathrm{}`$, and $`R(x)`$ is not zero only in a limited region of space. The limit $`\mathrm{}0`$ corresponds to a mathematical trick to simulate the limit $`\lambda (\psi _0)0`$. This limit, called short wave length limit, is a special case of the limit $`ϵ=\lambda /L0`$ in which the wave length is getting small and the external potential is fixed. To see the classical limit arising, one should describe the motion in terms of the macroscopic coordinates $`x^{}=x/L`$ and $`t^{}=t/T`$. However, since in this case both $`L`$ and $`T`$ are constant, there is no substantial difference between the microscopic and macroscopic scale. (Note that the limit $`\mathrm{}0`$ simulates also the limit of large mass $`m+\mathrm{}`$ and for which the potential rescales as $`V=m\widehat{V}`$. In fact, in this case, $`1/m`$ and $`\mathrm{}`$ play the same role in the Schrödinger’s equation

$$i\frac{\psi }{t}=\left[\frac{\mathrm{}}{2m}^2+\frac{m}{\mathrm{}}\widehat{V}\right]\psi .$$

and in the guiding equation (5).)

The approximate solution of Schrödinger’s equation for initial condition (8) in the short wave length limit is given by 333 We are considering here times shorter than the “first caustic time”, i.e. the time at which the function $`p(x,t)=S^0(x,t)`$ becomes multivalued. This in not a restriction, as explained in  and .

$$\psi ^{(0)}(x,t)=R^{(0)}(x,t)\text{e}^{\frac{i}{\mathrm{}}S^{(0)}(x,t)}+O(\mathrm{}),$$
(9)
where $`S^{(0)}(x,t)`$ is the classical action (i.e., the solution of classical Hamilton-Jacobi equation having $`S_0(x)`$ as initial condition) and $`R^{(0)}(x,t)=|dx/dx_0|^{1/2}R_0(x_0,t)`$ (where $`x_0=x_0(x,t)`$ is the initial position of the particle that at time $`t`$ arrives in $`x`$ transported along the classical path). $`R^{(0)}(x,t)`$ is the evolution at time $`t`$ of the initial amplitude $`R_0(x,t)`$ according to the classical continuity equation (1).

Therefore, in the limit $`\mathrm{}0`$, the velocity field becomes the classical one

$$v^{(0)}(x,t)=\frac{1}{m}S^{(0)}(x,t)+O(\mathrm{}^2).$$
(10)
and the quantum potential

$$U=\frac{\mathrm{}^2}{m}\frac{^2R^{(0)}}{R^{(0)}}$$
(11)
goes zero because $`R^{(0)}`$ doesn’t depend on $`\mathrm{}`$. In other words, in the limit $`\mathrm{}0`$, we have convergence of modified Hamilton-Jacobi equation to classical Hamilton-Jacobi equation.

## 4 Slowly Varying Potentials

Another special case of the limit $`ϵ0`$ is given by the situation in which there is a slowly varying external potential,

$$V_L=V\left(\frac{x}{L}\right),$$

with scale of variation $`L`$ very large. Given that $`ϵ=\lambda /L`$, the slowly varying potential limit is a special limit corresponding to keep $`\lambda `$ fixed (that is, the initial wave function) and letting $`L+\mathrm{}`$. This limit is equivalent to a long time limit. In fact, if the potential is slowly varying ($`L+\mathrm{}`$), to see its effect the particle has to travel for a time of order

$$T=\frac{mL\lambda }{\mathrm{}},$$

and for $`L\mathrm{}`$ also $`T\mathrm{}`$.

Since time and space rescaling are of the same order, it is useful to rescale space and time as

$$x\frac{x}{ϵ},t\frac{t}{ϵ}.$$
(12)
Under these rescaling, the initial conditions of Bohmian dynamics become

$$\psi _0^ϵ(x)=\frac{1}{ϵ^{1/2}}\psi _0(\frac{x}{ϵ}),X_0^ϵ=\frac{X_0}{ϵ}$$
(13)
and Bohmian equations become the usual equations of motion for $`\psi ^ϵ(x,t)`$ with $`\mathrm{}`$ substituted by $`\mathrm{}ϵ`$

$`i\mathrm{}ϵ{\displaystyle \frac{\psi ^ϵ(x,t)}{t}}`$ $`=`$ $`{\displaystyle \frac{\mathrm{}^2ϵ^2}{2m}}^2\psi ^ϵ(x,t)+V(x)\psi ^ϵ(x,t),`$ (14)
$`{\displaystyle \frac{dX_t^ϵ}{dt}}`$ $`=`$ $`v^ϵ(X_t^ϵ,t)={\displaystyle \frac{\mathrm{}ϵ}{m}}\text{Im}\left[{\displaystyle \frac{\psi ^ϵ(X_t^ϵ,t)}{\psi ^ϵ(X_t^ϵ,t)}}\right].`$ (15)
The solution $`\psi ^ϵ(x,t)`$ of equation (14) can be expressed in terms of the rescaled propagator $`K^ϵ(x,t;x_0,0)`$, in which $`\mathrm{}`$ is replaced by $`\mathrm{}ϵ`$, and the Fourier transform of the initial wave function $`\widehat{\psi ^ϵ}_0(k)`$,

$$\psi ^ϵ(x,t)=\frac{1}{(2\pi ϵ)^{d/2}}K^ϵ(x,t;x_0,0)\text{e}^{i\frac{x_0k}{ϵ}}\widehat{\psi _0}(k)d^dx_0d^dk,$$
(16)
where d is the dimension of the space. In general, the asymptotic form of the propagator in the limit $`ϵ0`$ is

$$K^ϵ(x,t;x_0,0)=\frac{1}{(2\pi i\mathrm{}ϵ)^{d/2}}\sqrt{C(x,x_0;t)}\text{e}^{\frac{i}{\mathrm{}ϵ}S^0(x,t;x_0,0)}[1+\mathrm{}ϵz],$$
(17)
where $`z=z(t,x_0,x,ϵ)`$ and $`z_{L^2(𝐈𝐑^𝐝)}c`$ where $`c`$ is a constant 444We are again assuming times shorter than the “first caustic time”. See footnote (3).. $`S^0`$ is the classical action

$$S^0(x,t)=_0^\tau L(x(\tau ),\dot{x}(\tau ),\tau )𝑑\tau ,x(0)=x_0,x(t)=x,$$
(18)
and

$$C(x,x_0;t)=\mathrm{det}\left[_{x,x_0}^2S^0(x,t;x_0,0)\right].$$
(19)
In order to find the asymptotic $`ϵ0`$ of $`\psi ^ϵ(x,t)`$, we apply the method of stationary phase: the main contribution to $`\psi ^ϵ(x,t)`$ comes from the $`x_0`$ and the $`k`$ which make stationary the phase $`\varphi (x_0,k)=\frac{1}{\mathrm{}}[S^0(x,t;x_0,0)+x_0\mathrm{}k]`$. They are

$$x_0=0\text{and}k_0(x,t)=\frac{1}{\mathrm{}}_{x_0}S^0(x,t;x_0,0)|_{x_0=0}.$$
(20)
So we have

$$\psi ^{(0)}(x,t)=\sqrt{C(x,0;t)}\left(\frac{i}{\mathrm{}}\right)^{d/2}\widehat{\psi }_0(k_0(x,t))\text{e}^{\frac{i}{\mathrm{}ϵ}S^0(x,t;0,0)}+O(ϵ).$$
(21)
We can rewrite this as

$$\psi ^{(0)}(x,t)=R^0(x,t)\text{e}^{\frac{i}{\mathrm{}ϵ}S^0(x,t)}+O(ϵ^2),$$
(22)
where

$$R^0(x,t)=\sqrt{C(x,0;t)}\left(\frac{i}{\mathrm{}}\right)^{d/2}\widehat{\psi }_0(k_0(x,t)).$$
(23)
In the limit $`ϵ0`$, the velocity field becomes

$$v^{(0)}(x,t)=\frac{1}{m}_xS^0(x,t;x_0,0)|_{x_0=0}+O(ϵ^2).$$
(24)
Therefore, also in this case, we have convergence of modified Hamilton-Jacobi equation to the classical Hamilton-Jacobi equation (and thus vanishing of the quantum potential, as before) although for different initial conditions. In fact, in the case of the family of quasi classical wave functions ($`\mathrm{}0`$ limit), the limiting position is distributed according to the classical probability distribution $`\rho (x,t)=|R^0(x)|^2`$ and the limiting velocity is distributed according to

$$\rho (v,t)=\delta \left(v\frac{S^0(x,t)}{m}\right)\left|R^0(x)\right|^2𝑑x.$$
(25)
On the other hand, in the case of slowly varying potential, the probability distribution of the limiting position is

$$\rho (x,t)=\frac{C(x,0;t)}{\mathrm{}^d}|\widehat{\psi }_0(k_0(x,t))|^2,$$
(26)
where $`k_0(x,t)`$ is defined by equation (20). This is the probability distribution transported along the classical flow for the initial position is $`X_0=0`$ and initial velocity distributed according to

$$\rho (v,0)=\left(\frac{m}{\mathrm{}}\right)^d\left|\widehat{\psi }_0\left(\frac{mv}{\mathrm{}}\right)\right|^2.$$
(27)
Note the presence of the Fourier transform of the initial wave function in the probability distribution of the initial velocity, which is somehow connected to the fact that the slowly varying potential limit is equivalent to a long time limit in which the initial transient behaviour is completely canceled out.

## 5 General Structure of the Classical Limit

The examples discussed in the previous sections show that there is a particular structure of the wave function (see equations (9) and (22)) that emerges when we are in the classical regime. This structure is what we call a local plane wave, a wave function that locally can be regarded as a plane wave having a local wave length.

A precise notion of local plane wave can be given starting from the usual notion of wave length $`\lambda `$ (the spatial period). For simplicity, we shall analyze the problem in one dimension. Consider a wave function of the polar form, then the following relations should hold

$`R(x,t)`$ $``$ $`R(x+\lambda ,t),`$ (28)
$`S(x,t)`$ $``$ $`S(x+\lambda ,t)+2\pi \mathrm{}.`$ (29)
By expanding in Taylor series in $`\lambda `$ the right hand side of equation (28), one gets

$`\left|{\displaystyle \frac{R(x,t)}{R(x,t)}}\right|\lambda (x,t)`$ $``$ $`1,`$ (30)
$`{\displaystyle \frac{1}{2}}\left|{\displaystyle \frac{^2R(x,t)}{R(x,t)}}\right|\lambda ^2(x,t)`$ $``$ $`1,\mathrm{}`$ (31)
Similarly for $`S(x,t)`$ we obtain, up to the second order terms, the definition of the local wave length $`\lambda (x,t)`$

$$\lambda (x,t)=\frac{\mathrm{}}{|S(x,t)|}.$$
(32)
The smallness of the second order term, together with equation (32), gives the condition

$$\left|\lambda (x,t)\right|1.$$
(33)
It should be stressed that condition (31) directly implies that the quantum potential is smaller than the kinetic energy for a given time $`t`$, i.e.

$$\frac{\mathrm{}^2}{2m}\left|\frac{^2R(x,t)}{R(x,t)}\right|\frac{1}{2m}\left|S(x,t)\right|^2,$$
(34)
which, in its turn, implies the validity of the classical Hamilton-Jacobi equation. We may then conclude that the association between the emergence of classical behavior and the formation of local plane waves is indeed the hallmark of the classical limit. This conclusion receives further supports from observing the expansive character of the Laplacian in Schrödinger’s equation which tends to produce spreading of the wave function insofar the potential energy is dominated by the kinetic energy (that is, for bounded motion in a potential far from the turning points).

Moreover, observe that to have classical limit, the quantum potential should be smaller than the kinetic energy for a sufficiently large time interval. In other words, classicality requires that the local plane wave structure should be preserved by the dynamics. There is an argument, based on Ehrenfest theorem, that allows to determine the correct notion of scale of variation of the potential $`L`$ and explains the the stability of the local plane wave structure in terms of the condition $`\lambda L`$. It is outside the scope of this paper to enter into the details of this argument (see  and ). It turns out that $`L`$ is given by

$$L=\sqrt{\frac{|V^{}(x)|}{|V^{\prime \prime \prime }(x)|}},$$
(35)
where $`V^{}`$ and $`V^{\prime \prime \prime }`$ denote respectively the first and the third derivative of the potential (for simplicity we are restricting again to the one dimensional case).

## 6 Some Simple Examples of $`ϵ`$

It can be useful to compute directly, in some simple special cases, what is the small adimensional parameter $`ϵ`$ relevant for the classical behavior.

Note that, for quadratic potentials, from equation (35) it follows that $`L=+\mathrm{}`$ and thus $`ϵ=0`$.555By quadratic potential we mean $`V(x)=ax^2+bx+c`$ (for simplicity in one dimension). Linear and constant potentials are included as limiting cases respectively for $`a`$ only and $`a`$ and $`b`$ going to zero. Since $`ϵ=0`$, we have that the motion is classical on any scale $`L_o`$ chosen by the experimenter, provided that $`\lambda L_o`$. (This is in complete agreement with the standard understanding of the classical limit for quadratic potentials in terms of Wigner function, Feynman path integrals or Weyl quantization .)

A more interesting example is the case of the Coulomb potential

$$V(r)=\frac{qq^{}}{r}.$$
(36)
We find that $`L`$ is

$$Lr$$
(37)
If we consider the bound states of the hydrogen atom (with small spread in energy as it is the case, e.g., for coherent states), $`L`$ becomes of the order of the Bohr radius $`a_0`$. Thus,

$$ϵ\frac{\lambda }{a_0}\frac{1}{n},$$
(38)
where $`n`$ is the principal quantum number. For scattering states, $`Lr`$, where $`r`$ is simply the distance from the scattering center. This means that the scale on which the motion is classical is not fixed but it is varying.

Consider now the case of the Yukawa potential

$$V(r)=\frac{\text{e}^{\mu r}}{r}.$$
(39)
The scale of variation of this potential, according to definition (35), is

$$L\sqrt{\frac{(\mu r+1)r^2}{\mu ^3r^3}}$$
(40)
For large distances, i.e. $`r+\mathrm{}`$ (scattering states), we have $`L\frac{1}{\mu }`$, the range of the potential; for small distances, i.e. $`r0`$, we have $`Lr`$, like in the Coulomb case.

## 7 Remarks and Perspectives

We would like to underline that, while in standard quantum mechanics the emergence of classicality is always connected to the permanence of a narrow wave function during the motion, what arises from the above discussion is that the crucial feature of the classical limit is the formation of very spread out wave function: the local plane wave. Only in the framework of Bohmian mechanics, given that we have also configurations and not only the wave function, we can explain the emergence of the classical behavior in a coherent way for delocalized wave functions.

Moreover, from the very notion of local plane wave it follows that the local plane wave can be thought as composed by a sum of “virtual” wave packets with a definite local wave length (for further details, see  and ). Since in Bohmian mechanics each particle has its own trajectory, the local plane wave undergoes a sort of collapse in the following sense: not all the wave function is relevant for the dynamics but there is an effective guiding wave packet for the particle (which is the part of the wave function in a local neighborhood of the trajectory at the time $`t`$). This fact is the key to understand the emergence of the classical limit in Bohmian mechanics for spread out wave functions, by applying one of the simplest argument used in standard quantum mechanics, i.e. the Ehrenfest theorem. While a detailed explanation of how this comes about will be given in  and , we want to stress here that this argument provides a general support for the emergence of the classical world whenever $`\lambda L`$ and supplies with the precise notion of the scale of variation of the potential $`L`$ given by equation (35).

Another delicate issue associated to the derivation of the classical limit is the following: as soon as there is a potential, caustics appear and our analysis of sections 3 and 4 for times larger than the “first caustic time” breaks down. It turns out, however, that caustics are indeed not a problem because they arise in the highly idealized model we have considered here: we have in fact neglected the term $`H_{\mathrm{int}}`$ in (6) describing the interaction between the center of mass $`x`$ of the body and the relative coordinates $`y`$, as well as any perturbation due to the unavoidable interaction of the body with the external environment. These interactions produce entanglement between the center of mass $`x`$ of the system and the other degrees of freedom $`y`$ (where now $`y`$ includes both the relative coordinates and the degrees of freedom of the environment). Taking into account these interactions is what nowadays people call decoherence (see, e.g.,  and reference therein), which however is nothing but an effective description of all the effects that cannot be described by the external potential acting on the center of mass $`x`$. The role of the external environment is to suppress the interference produced by the presence of caustics .

Finally, for a complete understanding of the classical limit, there is further difficulty to consider: even for very small perturbations due to the interaction with the environment, Schrödinger’s evolution for very narrow wave function of the center of mass is quickly destroyed. To solve this problem is not easy, but the key to overcome this difficulty is to observe that the emergence of classicality should be associated with the production of local plane waves in the center of mass coordinate $`x`$ of the body, with weak dependence on the other degrees of freedom $`y`$ (see  and ).

## 8 Acknowledgments

This work was financially supported in part by the INFN. Part of the work has grown and has been developed in the IHES, the Mathematisches Institut der Universität München and the Department of Mathematics of the University of Rutgers. The hospitality of these institutions is gratefully acknowledged. Finally, we thank Detlef Dürr and Shelly Goldstein for many helpful discussions, enlightening (and crucial) suggestions and their involvement in a common project on the derivation of the classical limit.


text:
# Subband structure of II-VI modulation-doped magnetic quantum wells

Present address: \]University of Basel, Institute of Physics, Klingelbergstrasse 82, CH-4056 Basel, Switzerland

## Abstract

Here we investigate the spin-dependent subband structure of newly-developed Mn-based modulation-doped quantum wells. In the presence of an external magnetic field, the s-d exchange coupling between carriers and localized d electrons of the Mn impurities gives rise to large spin splittings resulting in a magnetic-field dependent subband structure. Within the framework of the effective-mass approximation, we self-consistently calculate the subband structure at zero temperature using Density Functional Theory (DFT) with a Local Spin Density Approximation (LSDA). We present results for the magnetic-field dependence of the subband structure of shallow ZnSe/ZnCdMnSe modulation doped quantum wells. Our results show a significant contribution to the self-consistent potential due to the exchange-correlation term. These calculations are the first step in the study of a variety of interesting spin-dependent phenomena, e.g., spin-resolved transport and many-body effects in polarized two-dimensional electron gases.

Recent advances in nanoengineering of Mn-based semiconductor heterostructures open up an exciting area of research which combines both magnetism and quantum size effects. The successful achievement of high-doping carrier densities in Mn-based II-VI layered compounds Smorchkova96  provides a new and promising ground for research: spin-polarized two-dimensional magnetotransport in (semi)magnetic wells. Recently, Smorchkova et al. Smorchkova97  reported Hall-effect measurements in spin-polarized two-dimensional electron gases in novel n-doped digital-magnetic heterostructures Longitudinal ; long-theory .

Here we investigate the magnetic-field dependence of the spin-dependent electronic structure of a modulation-doped digital magnetic quantum well (QW) Smorchkova97 ; Awschalon99 ; Knobel00 ; Berry00 ; Quinn00  using Density Functional Theory (DFT) with a Local Spin Density Approximation (LSDA). We consider a Digital Magnetic Heterostructure (DMH) Awschalon99  in which magnetic Mn atoms are digitally incorporated in a planar configuration inside the well. In the presence of an external magnetic field, the s-d exchange coupling between carriers and localized d electrons of the Mn impurities yields large spin splittings that exceed the inter-Landau level (LL) spacing $`\mathrm{}\omega _c`$ Furdyna88 . This gives rise to a magnetic-field dependent subband structure and a net spin-polarization of the electron gas even at low magnetic fields.

*Physical system.* We consider the modulation-doped semi-magnetic quantum well shown in Fig. 1. The QW structure consists of ZnSe layers surrounding a 35-monolayer (ML) ZnCdSe/MnSe heterostructure with six equispaced digitally-incorporated MnSe monolayers, denoted by $`6\times \frac{1}{2}`$ ML after Crooker et al. Crooker95 . This notation means there are $`6`$ Mn planes with nominal planar concentration $`x_p=1/2`$. Adjacent to each ZnSe spacer, there are n-doped regions (impurity concentration $`N_i=1.2\times 10^{17}\text{cm}^3`$) that serve as *electron reservoirs*. Electrons from the n-doped regions fill up the confined energy levels of the QW thus forming a two-dimensional electron gas (2DEG) and leaving behind depleted regions of length $`L_D`$ in the reservoirs. As the magnetic field is changed, we expect modifications in the self-consistent potential and in the corresponding bandstructure due to i) magnetic-field dependent contributions to the confining potential and ii) rearrangement of electrons in the confined levels because of the magnetic-field dependent Landau-level degeneracy $`eB/h`$.

*DFT/LSDA approach.* Within Density Functional Theory, we solve the self-consistent Kohn-Sham equations using a Local Spin Density Approximation scheme to obtain the magnetic field dependent subband structure, modulation-doped confining potential, and carrier concentration. We consider the system at zero temperature and perform the calculations within the framework of the effective-mass approximation. The dominant contribution to the magnetization comes from the localized moments of the Mn ions. These are treated as a paramagnetic collection of ions by using an effective Brillouin function. However, we also consider the effects of the spin density on the exchange-correlation (XC) term. This is done within the interpolation scheme of Barth and Hedin Barth72  as parametrized by Gunnarsson and Lundqvist Gunnarsson76 . Since the energy scale in our system (tens of meV) is the same as that of the calculated XC contribution to the confining potential (up to 18 meV), we expect XC to significantly affect the self-consistent subband structure. Thus, to assess the role of exchange and correlation in the electronic structure in these novel geometries, we contrast our DFT/LSDA results with similar ones within the Hartree approximation NoteHartree .

*Results and discussions.* We present results for *shallow* ZnSe/ZnCdMnSe modulation-doped QWs. By shallow we mean the confining potential ($`25`$meV) is small enough so that $`()10.5\text{nm}`$ wide wells have only a few confined subbands. For these geometries, n-doped regions with concentrations near $`10^{17}\text{cm}^3`$ provide carriers that fill up all the QW levels thus serving as a reservoir of electrons (“reservoir hypothesis” Reservoir8194 ). We obtain the magnetic-field dependence of the subband structure and our results show a significant contribution to the self-consistent potential due to the XC term. We have calculated the self-consistent potential profile, electronic structure and the two-dimensional electronic density for magnetic fields ranging from zero to ten tesla.

Figure 2 shows the potential profile, subband energy and wavefunction squared for spin-down electrons at $`B=1\text{T}`$. The potential profile consists of the structural confining potential, the magnetic field and spin-dependent s-d exchange energy within the magnetic monolayers, the Hartree contribution, the Zeeman energy, and the spin-dependent XC energy. The resulting self-consistent potential has the usual modulation-doped profile that arises from the addition of the Hartree energy of the confined electrons to the confining potential. We contrast the LSDA calculation to the Hartree one. First we note that, despite the self-consistent Hartree result being fully converged, the LSDA energy profile is not flat at both ends as one would expect. The reason for this behavior may be that the LSDA parametrization of Gunnarsson and Lundqvist Gunnarsson76  is not appropriate to describe XC at very low electronic densities such as those within the wavefunction tails \[their results are for Wigner-Seitz radius $`r_s`$ (in units of effective Bohr radius) within the range $`19`$, while our data has $`r_s`$ from $`20`$ to $`300`$ at the tails\]. Nevertheless, as most of the wave function is confined inside the well region, we do not expect these non-flat regions to drastically affect the electronic structure of the system. In fact, we have tested this hypothesis by abruptly setting the XC contribution to zero for $`r_s`$ greater than $`9`$ and we have not found any substantial deviation in our results.

We can clearly see from Fig. 2 that the XC contribution significantly lowers the energy $`\epsilon _1`$ for the spin-down electrons. This effect is larger for the spin-down electrons than for spin-up electrons because the electron gas is spin-down polarized. Pauli’s exclusion principle allows (does not allow) a spin up (down) electron and the majority spin down electrons to overlap thus raising (lowering) the electrostatic energy.

In Fig. 3 we plot the first three spin-resolved Landau-level fan diagrams for both the Hartree (a) and the LSDA (b) cases. Note that the XC enhances the spin splitting because it decreases (increases) the spin down (up) energy in the case of a spin-down polarized gas. The second point is that the LLs are pinned to the Fermi level $`\epsilon _F`$ for distinct ranges of magnetic fields (see plateaus at $`\epsilon _F`$) NoteEf . In the present model, this follows from the “reservoir hypothesis” which allows for two competing mechanisms to act: i) as the magnetic field increases, the LLs energies also increase and cross the Fermi energy, thus expelling electrons out of the quantum well; ii) on the other hand, less electrons means less Coulomb repulsion and the energy tends to lower. An equilibrium between these two mechanisms is responsible for the plateaus. Note that the pinning of the Landau level in the present model is different from the standard one used to describe the Integer Quantum Hall Effect (IQHE) vonKlitzing80 . There, localized states in broadened Landau levels are responsible for the Fermi-level pinning Stormer83 .

One experimental relevant quantity affected by the electronic structure is the two-dimensional electron density $`n_{2D}`$. At zero magnetic field we find that $`n_{2D}`$ is $`2.175\times 10^{11}\text{cm}^2`$ and $`1.444\times 10^{11}\text{cm}^2`$, respectively, for LSDA and Hartree calculations. This considerable difference comes about because XC lowers the subband energies as compared to the Hartree case thus leading to an effective increase in $`n_{2D}`$.

We have studied the self-consistent electronic structure of a modulation-doped semimagnetic quantum well including exchange and correlation of electrons within the DFT/LSDA scheme. We found that for shallow geometries the exchange-correlation contribution is significant to the electronic structure as it i) lowers the subband energy of the majority spin-down electrons and ii) enhances the spin-splitting thus making the electron gas fully spin-polarized at lower magnetic fields ($`1\text{T}`$) than in the Hartree case ($`3\text{T}`$). Our results are preliminary but do point to the relevance of the XC in shallow ZnSe semimagnetic QWs, in contrast to GaAs systems. The calculations reported here are a first step in the study of a variety of interesting spin-dependent phenomena, e.g., spin-resolved transport and many-body effects in spin-polarized two-dimensional electron gases.

This work is being supported by FAPESP (99/06868-3), Brazil. We thank Prof. Nitin Samarth (PennState) for suggesting this problem to us. One of us (HJPF) acknowledges the hospitality at Prof. Samarth’s group during his visit.