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# Polarized CMB: Reionization and Primordial Tensor modes

## 1. CMB: At Present

The cosmic microwave background (CMB) is now a well known probe of the early universe. The temperature fluctuations in the CMB, especially the so-called acoustic peaks in the angular power spectrum of CMB anisotropies, capture the physics of primordial photon-baryon fluid undergoing oscillations in the potential wells of dark matter (Hu et al. 1997). The associated physics — involving the evolution of a single photon-baryon fluid under Compton scattering and gravity — are both simple and linear, and many aspects of it have been discussed in the literature since the early 1970s (Peebles & Yu 1970; Sunyaev & Zel’dovich 1970). The gravitational redshift contribution at large angular scales (e.g., Sachs & Wolfe 1968) and the photon-diffusion damping at small angular scales (e.g., Silk 1968) complete this description.

By now, the structure of the first few acoustic peaks is well studied with NASA’s Wilkinson Microwave Anisotropy Probe (WMAP) mission (e.g., Spergel et al. 2003), while in the long term, ESA’s Planck surveyor111http://astro.estec.esa.nl/Planck/, will extend this to a multipole of $``$ 2000 with better frequency coverage. Beyond temperature fluctuations, detections of the polarization anisotropy, related to density or scalar perturbations, have now been made by the DASI experiment (Kovac et al. 2003), followed up with an improved study of the temperature-polarization power spectrum with WMAP (Kogut et al. 2003).

An interesting result from WMAP data is related to the very large angular scale polarization signal, which probes the local universe and associated astrophysics instead of physics at the last scattering surface probed with polarization at tens of arcminute scales. This local universe contribution arises when the universe reionizes again and the temperature quadrupole begins to rescatter to produce a new contribution to the polarization anisotropy at angular scales corresponding to the horizon at the new scattering surface (Zaldarriaga 1997). Such a signal was measured in the WMAP temperature-polarization cross-correlation power spectrum and was interpreted as rescattering with an optical depth to electron scattering, inferred from the amplitude of the large angular scale CMB polarization, of $`0.17\pm 0.04`$ (Kogut et al. 2003).

Such an optical depth suggests early reionization; for example, if the universe reionized completely and instantaneously at some redshift, the measured optical depth suggests a reionization redshift of $``$ 17 ($`\pm 5`$). Such a high optical depth, in the presence of a $`>`$ 1% neutral Hydrogen fraction from z $``$ 6 Sloan quasars (Fan et al. 2002), suggests a complex reionization history. A complex, and patchy, reionization, however, is expected if the reionization is dominated by the UV light from first luminous objects, though to explain the high level of the WMAP’s optical depth requires high star formation efficiency at redshifts of order 25 with a possibility for a population of metal-free massive Pop III stars (e.g., Cen 2003).

In general, one can only extract limited information related to the reionization history from polarization peak at tens of degrees or more angular scales (e.g., Hu & Holder 2003). One reason for this is the large cosmic variance associated with measurements at multipoles of $``$ 10. To extract detailed information of the reionization process, one can move to temperature fluctuations generated during the reionization era at angular scales corresponding to few arcminutes and below. At these small angular scales, potentially interesting contributions from high redshifts include a scattering contribution related to moving electrons in ionized patches and fluctuations in the moving electron population (e.g., Santos et al. 2003), and a thermal Sunyaev-Zel’dovich effect, just as in massive galaxy clusters containing hot electrons (Sunyaev & Zel’dovich 1980), related to the first supernovae bubbles (Oh et al. 2003). The same redshift ranges are expected to be illuminated in the near-infrared band between 1 to 3 $`\mu `$m in the form of spatial fluctuations to the cosmic IR background (Cooray et al. 2003). Potentially interesting studies to extract more information related to the reionization process include cross-correlation studies between these small scale effects in CMB as well as other wavelengths. Upcoming experiments such as the South Pole Telescope and the Atacama Cosmology Telescope will provide some of the first possibilties in this direction.

## 2. CMB: As a Probe of the Inflation

Though acoustic oscillations in the temperature anisotropies of CMB suggest an inflationary origin for primordial perturbations, it has been argued for a while that the smoking-gun signature for inflation would be the detection of a stochastic background of gravitational waves (e.g., Kamionkowski & Kosowsky 1999). These gravitational-waves produce a distinct signature in the CMB in the form of a contribution to the curl, or magnetic-like, component of the polarization (Kamionkowski et al. 1997; Seljak & Zaldarriaga 1997). Note that there is no contribution from the dominant scalar, or density-perturbation, contribution to these curl modes.

In figure 1, we show the contribution from dominant scalar modes to the polarization in the gradient component and from gravitational-waves to the curl polarization. Note that the amplitude of the IGB contribution is highly unknown and simply depends on the energy scale of the inflation. The current limit from CMB anisotropy data suggests an upper limit of order $`2\times 10^{16}`$ GeV (Melchiorri & Odman 2003).

An important issue related to potential detectability of the curl-modes related to gravity waves is the peak of its contribution; if the universe did not reionize, the peak of the contribution is at the multipoles of $``$ 100 corresponding to the contribution generated at the recombination. On the other hand, in the presence of a reionization, the rescattering adds extra power at large angular scales. For optical depths of order 0.17, as estimated by WMAP, the peak is now at tens or more degree scales. This substantial increase in the amplitude aids potential detection of the curl modes and to a large extent will determine the observational details of a post-WMAP mission. For example, if a substantial reionization exists, one can target the large angular scale polarization with a poor resolution experiment. If instrumental noise sensitivities can be substantially improved it may be better to target both reionized contribution at large angular scales and the recombination contribution at small angular scales to substantially improve the limiting amplitude of the IGB. For this, a major source of concern is the confusion from effects that generate curl-modes and not associated with the IGB.

Among these, the few percent conversion of E to B from cosmic shear modification to the polarization pattern by the intervening large scale structure is important (Zaldarriaga & Seljak 1998). These lensing-induced curl modes introduce a noise from which gravitational waves must be distinguished in the CMB polarization. We now discuss this contribution and how it can be reduced by performing weak lensing studies in high resolution CMB temperature and polarization maps.

Weak Gravitational Lensing with CMB: Gravitational lensing of the CMB photons by the mass fluctuations in the large-scale structure is now well understood (Hu 2001). Since the lensing effect involves the angular gradient of CMB photons and leaves the surface brightness unaffected, its signatures are at the second order in temperature. Effectively, lensing smooths the acoustic peak structure at large angular scales and moves photons to small scales. When the CMB gradient at small angular scales are lensed by foreground structures such as galaxy clusters, new anisotropies are generated at arcminute scales. For favorable cosmologies, the mean gradient is of order $``$ 15 $`\mu `$K arcmin-1 and with deflection angles or order 0.5 arcmin or so from massive clusters, the lensing effect results in temperature fluctuations of order $``$ 5 to 10 $`\mu `$K.

One can effectively extract this lensing contribution, and the integrated dark matter density field responsible for the lensing effect, via quadratic statistics in the temperature and the polarization (Hu 2001; Hu & Okamoto 2003; Cooray & Kesden 2003; Kesden et al 2003) or likelihood-based techniques that are optimized for lensing extraction (Hirata & Seljak 2003). We show errors for a construction of convergence from CMB temperature, with arcminute-scale angular resolution, in figure 4 and a comparison to what can be achieved with weak lensing studies involving galaxy shapes. Note that one probes linear clustering with CMB while most sensitive measurements at low redshifts, with galaxy shear measurements, are in the non-linear regime. This makes a big difference in terms of cosmological parameter extraction since the uncertainty related to understanding non-linear clustering properties, in the presence of a dark energy or massive neutrino, will limit the extent to which one can extract information from low redshift lensing surveys. On the other hand, we suggest the importance of combining the two: CMB, with a source at z $``$ 1100, and galaxy surveys, with sources at $`z2`$, probe complimentary information and the evolution of dark matter clustering between the two redshift ranges.

When considering the effect of a lensing confusion to IGB detection, it is desirable to make use of CMB data for a lensing reconstruction. This is due to the fact that what one extract from galaxy shape measurements out to a redshift of a few, at most, only leads to a partial accounting of the total effect (the difference in curves in figure 4). By mapping lensing deflection from CMB data, the lensing effect on polarization can be corrected to reconstruct the intrinsic CMB polarization at the surface of last scattering. Now the only curl component would be that due to gravity waves. In figure 1, we show how well the lensing signal can be extracted. With no noise all-sky maps, and using quadratic statistics, one can remove the lensing contribution with a noise contribution that is roughly an order of magnitude lower than the original confusion. The extent to which the IGB amplitude limit, in terms of the energy scale of inflation, can be improved in the presence of cosmic shear confusion is summarized in Fig. 2 for a 1 $`\mu `$K $`\sqrt{\mathrm{sec}}`$ sensitivity experiment, while in Fig. 3, we consider the same for a $``$ 25 $`\mu `$K $`\sqrt{\mathrm{sec}}`$ sensitivity experiment with resolution similar to Planck. Following Kesden et al. (2002; Knox & Song 2002), if there is no instrumental-noise limitation, the sensitivity to gravity-wave signal is maximized by covering as much sky as possible and allow the accessibility to an inflaton potential of $`2\times 10^{15}`$ GeV. This limit is slightly improved with likelihood techniques which extract additional information beyond quadratic statistics (Seljak & Hirata 2003). If the optical depth is to be high at the level of 0.1, then limits at the same level or slightly worse can be achieved by targeting the degree scale peak with a poor resolution experiment with no need for a removal of the confusion related to cosmic shear. Thus, in conclusion, we iterate the importance of reionization and we suggest that an improved measurement of the optical depth will be helpful to optimize a post-WMAP mission related to the IGB detection as part of NASA’s Einstein Probes program.

Acknowledgments: The author thanks Jamie Bock, Brian Keating, Marc Kamionkowski, Mike Kesden and Peng Oh for collaborative work, and acknowledges support from the Sherman Fairchild foundation and the Department of Energy. The author thanks National Science Foundation for travel support to attend the IAU General Assembly.

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# New Predictions for Electroweak 𝒪(𝛼) Corrections to Neutrino–Nucleon Scattering

## 1 Introduction

Deep-inelastic neutrino scattering has been analyzed in the NuTeV experiment Zeller:2001hh  with a rather high precision. In detail, the neutral- (NC) to charged-current (CC) cross-section ratios LlewellynSmith:ie

$$R^\nu =\frac{\sigma _{NC}^\nu (\nu _\mu N\nu _\mu X)}{\sigma _{CC}^\nu (\nu _\mu N\mu ^{}X)},R^{\overline{\nu }}=\frac{\sigma _{NC}^{\overline{\nu }}(\overline{\nu }_\mu N\overline{\nu }_\mu X)}{\sigma _{CC}^{\overline{\nu }}(\overline{\nu }_\mu N\mu ^+X)}$$

have been measured to an accuracy of about 0.2% and 0.4%, respectively. In addition, the quantity

$$R^{}=\frac{\sigma _{NC}^\nu (\nu _\mu N\nu _\mu X)\sigma _{NC}^{\overline{\nu }}(\overline{\nu }_\mu N\overline{\nu }_\mu X)}{\sigma _{CC}^\nu (\nu _\mu N\mu ^{}X)\sigma _{CC}^{\overline{\nu }}(\overline{\nu }_\mu N\mu ^+X)},$$

as proposed by Paschos and Wolfenstein Paschos:1972kj , has been considered. As a central result, the NuTeV collaboration has translated their measurements of $`R^{\nu /\overline{\nu }}`$ and $`R^{}`$ into values for the on-shell weak mixing angle, $`\mathrm{sin}^2\theta _W=1m_W^2/m_Z^2`$, which can be viewed as independent (but rather indirect) determinations of the W- to Z-boson mass ratio. The NuTeV result on $`\mathrm{sin}^2\theta _W`$ is, however, about $`3\sigma `$ away from the result obtained from the global fit Grunewald:2003ij  of the Standard Model (SM) to the electroweak precision data.

It was pointed out McFarland:2003jw  that the inclusion of electroweak radiative corrections, which influences the result significantly, is based on a single calculation Bardin:1986bc  only 111Electroweak radiative corrections were also investigated in Refs. Marciano:pb , where in the numerical evaluation several approximations were made. Although the input used in Refs. Marciano:pb  is obsolete, the prediction made in these references is relatively close to the results of the analysis presented here. and that a careful recalculation of these corrections would be desirable. In this work we summarize a recent publication Diener:2003ss  describing such a calculation of the $`𝒪(\alpha )`$ electroweak corrections to NC and CC deep-inelastic neutrino scattering off an isoscalar target. Apart from a different set of parton densities and input parameters the most important difference between our calculation and the result of Ref. Bardin:1986bc  lies in the treatment of mass singularities due to collinear radiation of a photon from external charged particles.

## 2 Lowest-Order Results

We consider the NC and CC parton processes

$`\text{NC:}\nu _\mu (p_l)+q(p_q)`$ $``$ $`\nu _\mu (k_l)+q(k_q),`$ (1)
$`\text{CC:}\nu _\mu (p_l)+q(p_q)`$ $``$ $`\mu ^{}(k_l)+q^{}(k_q),`$ (2)
where in Eq. (1) the generic label $`q`$ stands for all light quark and antiquark flavours (including charm) and in Eq. (2) it stands for the quarks $`\mathrm{d},\mathrm{s},\overline{\mathrm{u}},\overline{\mathrm{c}}`$ ($`q^{}`$ represents all CKM-allowed light final-state quarks). Additionally we consider the processes with all particles replaced by their antiparticles. With the usual Bjorken scaling variable $`x`$, neglecting all fermion masses where it is consistently possible, the squared partonic centre of mass energy $`s`$ is given by

$$s=4E^2=2xM_NE_\nu ^{\mathrm{LAB}},$$

up to terms of higher order in the nucleon mass. Hadronic cross sections are obtained by convoluting parton-level cross sections with iso-averaged parton density functions (PDFs) which account for the isoscalar composition of the nuclear target.

At leading order the approximate relation

$$R^\nu \frac{1}{2}\mathrm{sin}^2\theta _\mathrm{W}+\frac{20}{27}\mathrm{sin}^4\theta _\mathrm{W}$$
(3)
and similar relations for $`R^{\overline{\nu }}`$ and $`R^{}`$ permit the translation of an experimental determination of the quantities $`R^{\nu /\overline{\nu }}`$, $`R^{}`$ into an indirect measurement of $`\mathrm{sin}^2\theta _W`$.

## 3 Higher-Order Corrections

The inclusion of quantum effects in the theoretical prediction can be incorporated in Eq. (3) in terms of a small variation, ultimately relating the relative higher-order corrections to the NC and CC cross sections to a shift in the predicted value of the weak mixing angle:

$$\mathrm{\Delta }\mathrm{sin}^2\theta _W=\frac{\frac{1}{2}\mathrm{sin}^2\theta _W+\frac{20}{27}\mathrm{sin}^4\theta _W}{1\frac{40}{27}\mathrm{sin}^2\theta _W}\left(\frac{\delta \sigma _{NC}^\nu }{\sigma _{NC}^\nu }\frac{\delta \sigma _{CC}^\nu }{\sigma _{CC}^\nu }\right).$$
(4)
All parts of our calculation of $`𝒪(\alpha )`$ corrections to the leading order matrix elements have been performed in two independent ways, resulting in two completely independent computer codes. Both loop calculations are carried out in ‘t Hooft–Feynman gauge and are based on the standard techniques for one-loop integrations as, e.g., described in Refs. Denner:1993kt ; 'tHooft:1979xw . Ultraviolet divergences are treated in dimensional regularization and eliminated using the on-shell renormalization scheme Denner:1993kt ; Bohm:rj  in the formulation of Ref. Denner:1993kt . Infrared (i.e. soft and collinear) singularities are regularized by an infinitesimal photon mass and small fermion masses. The artificial photon-mass dependence of the virtual and (soft) real corrections cancels in the sum of both contributions, according to Bloch and Nordsieck Bloch:1937pw .

The calculation of virtual and real corrections is by now a standard exercise and was in part performed with the help of suitable computer algebra programs like FeynArts Kublbeck:1990xc , FormCalc Hahn:1998yk  and FeynCalc Mertig:1991an  and in part carried out with independent computer-algebra routines or with recourse to related published work Dittmaier:2001ay . Among the virtual corrections, there are two contributions to the NC processes that become numerically delicate in the limit of small momentum transfer in the Mandelstam variable $`t`$: the $`\gamma \nu _\mu \overline{\nu }_\mu `$ vertex correction and the $`\gamma Z`$ mixing self-energy. The limit $`t0`$ is physically well-defined in both cases, but the numerical treatment of the corresponding amplitudes deserves some care to ensure proper cancellation of powers of $`t`$ in the form factors against the $`t`$-channel photon propagator.

Initial-state mass singularities due to collinear photon radiation were subtracted from the real corrections with a suitably defined $`\overline{\text{MS}}`$ counterterm (see, e.g., Refs. Dittmaier:2001ay ; Baur:1999kt ), as it is standard procedure in perturbative QCD. For the numerical evaluation of the cross sections, however, we adopted leading order CTEQ4L Lai:1997mg  parton densities, which is formally inconsistent with the aforementioned subtraction. Nevertheless, this procedure is acceptable as a full incorporation of $`𝒪(\alpha )`$ effects in the DGLAP evolution of PDFs and a corresponding fit to experimental data has not yet been performed and the overall effect of QED initial-state collinear radiation largely cancels in the radiative corrections to the quantities $`R^{\nu ,\overline{\nu }}`$ and $`R^{}`$ (see Eq. (4)). It should be mentioned that our method of initial-state mass factorization is fundamentally different from the technique employed in Ref. Bardin:1986bc  (called BD below), where the initial-state mass dependence is left unsubtracted and $`m_q=xm_N`$, the scaled nucleon mass, is chosen for the initial-state mass value.

There are also $`\alpha \mathrm{ln}m_q^{}`$ and (in the CC case) $`\alpha \mathrm{ln}m_\mu `$ terms from final-state radiation. According to the Kinoshita–Lee–Nauenberg (KLN) theorem KLN , these terms drop out if the final state is treated sufficiently inclusive, i.e. if the cones for quasi-collinear photon emission around the charged outgoing fermions are fully integrated over. This condition is, in general, not fulfilled if phase-space cuts at the parton level are applied. In the NuTeV analysis an event is discarded unless the energy deposited in the calorimeter lies within certain bounds, which imposes a cut on the final-state particles’ energies. We have implemented this final-state energy cut in three different ways in our theoretical analysis, namely by imposing it either (1) on the final-state quark alone, (2) on the final-state quark and final-state real photon energy added together or (3) on the final-state quark alone except if the real photon is emitted within a cone of $`5^{}`$ (in the laboratory frame) around the final-state quark. For the first procedure the KLN theorem predicts a dependence of our numerical results on the final-state quark mass, in the second case there is some residual dependence on the muon mass. The third method, imposing the cut on the recombined quark and photon energy, renders our results independent of any final-state mass. Although this seems to be a strong argument in favor of the recombination technique, the cut on the sum of hadronic and photonic energies seems to be most appropriate for a fixed-target experiment where all but the energy of neutrinos and muons is deposited in a calorimeter. To demonstrate the effect of different implementations of the final-state energy cut we present numerical results for all three procedures described above.

## 4 Numerical Results

The authors of Ref. Bardin:1986bc  advocate the on-shell scheme with $`G_F,m_Z,m_W,m_H`$ and the fermion masses as independent input parameters. To compare our results, we adopt their numerical values for $`G_F`$, $`\alpha (0)`$, the Z- and Higgs-boson mass, the top-quark mass and the electroweak mixing angle $`\mathrm{sin}^2\theta _W`$. We supplement these parameters by the missing quark and lepton masses from Refs. Sarantakos:1982bp ; Roos:sd  which are quoted within Ref. Bardin:1986bc .

Unfortunately it is not completely clear, whether, given this set of input parameters, the W-boson mass used in Ref. Bardin:1986bc  is calculated from $`m_Z`$ and $`\mathrm{sin}^2\theta _W`$ or by iterative solution of the relation

$$m_W^2\left(1\frac{m_W^2}{m_Z^2}\right)=\frac{\pi \alpha }{\sqrt{2}G_F}\frac{1}{1\mathrm{\Delta }r(\alpha ,m_W,m_Z,m_H,m_f)}$$

from $`G_F,\alpha (0)`$ and all particle masses except $`m_W`$. In Table 1 the two alternative parameterizations are denoted “$`G_F,\mathrm{sin}^2\theta _W`$” and “$`G_F,\alpha (0)`$”, respectively.

The relevant numerical result of Ref. Bardin:1986bc  and a compilation of our results for $`\mathrm{\Delta }\mathrm{sin}^2\theta _W`$ as given in Eq. (4) for different input-parameter- and initial-state mass factorization schemes are shown in Table 1. We present numbers for different treatments (labelled 1–3) of the final-state energy cut as explained in the previous section. Of course, this comparison of results can neither prove nor disprove the correctness of the results of Ref. Bardin:1986bc . However, the table suggests significant differences in the correction $`\mathrm{\Delta }\mathrm{sin}^2\theta _\mathrm{W}`$, no matter what final-state energy cut or what input-parameter- or initial-state mass factorization scheme we chose. In any case, the variations in the corrections that are due to the different factorization schemes ($`\overline{\text{MS}}`$ versus BD) and due to different ways of including the final-state photon in the hadronic energy in the final state can be as large as the accuracy in the NuTeV experiment, which is about $`1610^4`$ in $`\mathrm{sin}^2\theta _W`$ (if statistical and systematic errors are combined quadratically).

## 5 Conclusions

A new calculation of electroweak $`𝒪(\alpha )`$ corrections to NC and CC neutrino deep-inelastic scattering has been presented and compared to an older work Bardin:1986bc . The issue of collinear fermion-mass singularities, have been discussed in detail. Drawing a comparison to the results of Ref. Bardin:1986bc , which were used in the NuTeV data analysis, is not straightforward as the exact parameterization of the input data is not clear. However, a comparison based on an assumption for missing input parameters seems to suggest significant differences in the electroweak radiative corrections. Therefore, an update of the NuTeV analysis seems to be desirable. We provide a Fortran code for the electroweak radiative corrections that could be used in this task.

Specifically, our investigation of the factorization-scheme dependence for initial-state radiation and of different ways to treat photons in the final state reveals that these effects can be as large as the $`3\sigma `$ difference between the NuTeV measurement and the Standard Model prediction in the on-shell weak mixing angle.

The NuTeV collaboration estimated the theoretical uncertainty due to missing higher-order effects to 0.00005 and 0.00011 in $`\delta R^\nu `$ and $`\mathrm{\Delta }\mathrm{sin}^2\theta _W`$, respectively. The results on electroweak corrections presented in this paper indicate that these numbers might be too optimistic.


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# Rectangular quantum dots in high magnetic fields

## I Introduction

The problem of many interacting electrons in a non-circular quantum well under the influence of an external magnetic field is extremely challenging for the computational tools available. For the time being, theoretical studies of such systems have dealt either with very small electron numbers, or with the single-electron properties in non-integrable quantum billiards. stockmann  On the other hand, the rapid technical development in the realization of different quantum-dot systems naturally motivates theoretical modeling of complicated many-electron structures. revmod

The magnetic-field dependence of the energy spectrum in a square two-electron quantum dot has been analyzed in detail by Creffield et al. creffield2  They found Aharonov-Bohm-type oscillations in the lowest levels, indicating periodic singlet-triplet changes in the ground state. Ugajin ugajin  found that these state transitions lead to strong effects in the optical excitation spectra. Within a similar square-dot system, he studied the effects of the Coulomb interaction on the far-infrared-absorption (FIR) spectra. ugajin2  Recent density-functional FIR calculations for soft-wall triangular and square dots have been done by Valín-Rodríquez et al.rodri  who identified corner and side modes in the system. The interactions and the quantum-dot geometry affect also strongly the magnetization, at least for small electron numbers. magnusdottir ; sheng

In a circular geometry, a maximum-density droplet (MDD) caused by the magnetic field corresponds to a polarized state with electrons occupying successive angular momentum states, i.e., $`l=0,1,\mathrm{},N+1`$, giving $`L_{\mathrm{MDD}}=\frac{1}{2}N(N1)`$ for the total angular momentum of $`N`$ electrons. A stability region for the MDD has been identified in electron transport experiments through vertical quantum dots by Oosterkamp et al. oosterkamp  This state, as well as the post-MDD regime in higher magnetic fields, has been considered theoretically in circular parabolically-confined quantum dots by several authors. ferconi ; mddreimann ; ari  In the case of a non-circular symmetry, however, the high-magnetic-field limit has not been previously analyzed to the best of our knowledge.

In this work, we examine the magnetic-field effects in rectangular quantum dots by using the spin-density-functional theory (SDFT). Our aim is to define the MDD state in a rectangular geometry and extend our previous analysis of the MDD formation in hard-wall quantum dots. physica  The onset of the MDD can be predicted from the number of flux quanta which only depends on the area of the dot and is thus geometry-independent. We study also the beyond-MDD regime that can be characterized by periodic state oscillations. The periodicity can be observed in the magnetization which we compare with the corresponding results for noninteracting electron systems. The origin of the periodicity is generally the competition between magnetic confinement and Coulomb repulsion, but the behavior of the single-electron states is very sensitive to the dot geometry.

This paper is organized as follows. In Sec. II we present briefly the model Hamiltonian and the computational methods, based on a real-space spin-density-functional approach. In Sec. III we consider the formation and the structure of the MDD in rectangular geometries. Section IV presents the state oscillations above the MDD regime, first from the point of view of the total magnetization, and finally at the level of the effective single-electron states. The paper is summarized in Sec. V.

## II The model and the methods

We restrict the dot to the xy plane and use the effective mass approximation with the material parameters for GaAs, i.e., the effective mass $`m^{}`$=0.067 $`m_e`$ and the dielectric constant $`ϵ=12.7`$. The many-body Hamiltonian reads

$`H`$ $`=`$ $`{\displaystyle \frac{1}{2m^{}}}{\displaystyle \underset{i=1}{\overset{N}{}}}\left[i\mathrm{}_i+{\displaystyle \frac{e}{c}}𝐀(𝐫_i)\right]^2+{\displaystyle \underset{i<j}{\overset{N}{}}}{\displaystyle \frac{e^2}{ϵ|𝐫_i𝐫_j|}}`$ (1)
$`+`$ $`{\displaystyle \underset{i=1}{\overset{N}{}}}\left[V_{\mathrm{ext}}(𝐫_i)+g^{}\mu _BBs_{z,i}\right],`$
where the shape of the dot is defined by a rectangular hard-wall confining potential,

$$V_{\mathrm{ext}}(x,y)=\{\begin{array}{cc}0,\hfill & 0x\beta L,\mathrm{\hspace{0.17em}0}yL\hfill \\ \mathrm{},\hfill & \text{ otherwise}.\hfill \end{array}$$
(2)
Here $`\beta `$ defines the ratio of the side legths of the rectangle, and $`L`$ is scaled such that the area of the dot remains constant, i.e., $`\beta L^2=4\pi ^2a_{B}^{}{}_{}{}^{2}`$, where $`1a_B^{}10.03\mathrm{nm}`$. We apply an external magnetic field $`𝐁=B\widehat{z}`$ perpendicular on the xy plane, and use the symmetric gauge,

$$𝐀=\frac{B}{2}(y,x,0),$$
(3)
for the vector potential. The last term in Eq. (1) is the Zeeman energy (with $`g^{}=0.44`$ for GaAs) which has an insignificant effect on the results presented and is thus neglected. In the calculations we employ the SDFT in the self-consistent Kohn-Sham (KS) formulation. In the systems considered in this study, the SDFT gives reasonably accurate results compared to the computationally more demanding current-spin-density-functional approach. In the local spin-density approximation we use the exchange-correlation energy by Attaccalite et al. attaccalite  It is based on the diffusion Monte Carlo simulations over the whole range of spin polarization, which is a major improvement comparing to the previous parametrizations. This leads to more accurate results in both zero and non-zero magnetic fields as shown in Ref. lsda, .

The calculations are perfomed in real space using finite differences for the derivative operations on two-dimensional point grids. Since there are no implicit restrictions for the symmetry, the external potential can be shaped arbitrarily in the computing region. The number of grid points is 128 $`\times `$ 128, giving a sufficient accuracy in the total energy. To make the convergence effective, we employ the Rayleigh quotient multigrid method mika  for the discretized single-electron Schrödinger equations.

## III MDD formation

In the zero-field solution for a rectangular quantum dot with an even number of electrons, the total spin is either zero or one, depending on the degeneracy on the highest level. recta  Increasing $`B`$ brings the higher spin states closer to the $`S=0`$ and $`S=1`$ states in energy, and finally the full spin polarization is found. The value of $`B`$ for the complete spin polarization is rather independent of the deformation parameter. physica  In the eight-electron dot, for example, the ground state becomes fully spin-polarized at $`B10`$ T as $`\beta =1`$ and at $`11`$ T as $`\beta =2`$.

Figure 1 shows the chemical potentials,

$`\mu (N)=E(N)E(N1)`$, of the *polarized* states as a function of $`B`$ for $`N=712`$. The point when the totally polarized state becomes the ground state is marked with a dotted line in the figure. We consider only the polarized state in order to clarify the MDD window, which corresponds to the descending regime in the chemical potential. Similar behavior in $`\mu `$ was observed in the experiments for vertical quantum dots by by Oosterkamp et al. oosterkamp . They measured the evolution of the Coulomb blockade peaks as a function of $`B`$ for $`N=040`$ and found clearly identifiable phases for the filling factor, of which $`\nu =1`$ corresponds to a maximum-density droplet. According to our definition, the true MDD exists on the rightmost ascending stripe in Fig. 1. As $`\beta `$ increases, the MDD windows become larger and flatter due to pronounced localization in the x direction. Thus, the square case shows the most drastic behavior because of the highest consistency of the dot symmetry with the magnetic confinement.

Figure 2 gives the limits for the MDD window

as a function of $`N`$ in different quantum-dot geometries. We see that the increase in the width of the MDD window is due to a shift in the reconstruction point, whereas the onset of the window is nearly independent of the dot geometry. The reason is the following. The formation of the MDD requires an equal number of flux quanta, $`N_\mathrm{\Phi }=\mathrm{\Phi }/\mathrm{\Phi }_0`$, to the $`N1`$ vortices ’seen’ by an electron as the other electrons are fixed. A vortex is defined as a point where the wave function is zero and its phase changes by $`2\pi `$ for a counterclockwise rotation. pekka  Here $`\mathrm{\Phi }_0=h/e`$ is the single flux quantum, and since the magnetic flux is directly proportional to the dot area, i.e., $`\mathrm{\Phi }=BA`$, we thus get $`B=h(N1)/eA1.04(N1)`$ T for the onset of the MDD in all geometries. We show this prediction in Fig. 2 and it agrees remarkably well with the transition points obtained from the chemical potentials. The reconstruction limit is, however, much more difficult to estimate and it depends strongly on the geometry as explained above.

At the end of the MDD window the droplet achieves the smoothest electron density. In Fig. 3 we show the maximum-density

distributions for $`\beta =1`$ and $`\beta =2`$ quantum dots, and also for a circular hard-wall dot with $`N=8`$. They have a highly inhomogeneous structure instead of a flat distribution found in parabolically confined MDD’s. mddreimann  This is a direct consequence of the hard-wall confinement where the Coulomb interaction favors strong localization in the corners and on the edges over the whole range of $`B`$. In the circular hard-wall MDD, the occupation of the angular momentum orbitals follows the original definition of a maximum-density droplet for a parabolic dot, i.e., $`l_z=0,1,\mathrm{},7`$. The number of vortices in a particular KS state thus equals $`|l_z|`$. For $`N`$ electrons at the positions $`z_i=x_i+iy_i`$, the many-body wave function for a parabolic MDD can be written in Laughlin’s laughlin  form as

$$\mathrm{\Psi }_{\mathrm{MDD}}=\mathrm{exp}\left(\frac{\pi }{2}B\mathrm{\Phi }_0\underset{k}{}|z_k|^2\right)\underset{i<j}{\overset{N}{}}(z_iz_j),$$
(4)
which is similar to the wave function for a state with the filling factor $`\nu =1`$ in the thermodynamic limit. It is easy to see that by following the above definition for a vortex we obtain the correct total number of $`N1`$ vortices in the system.

The rectangular dot shows a more complicated structure: the formation of the MDD corresponds to the appearance of the correct maximum number of $`N1`$ vortices in the KS state highest in energy, but in the other states there are typically ’extra’ vortices, leading to more than $`N(N1)/2`$ of them in the KS states altogether. The reason is the complex structure of the indefinite angular momentum states that prevents the description of the non-circular MDD with a Laughlin-type many-body wave function, even if the $`B`$-$`N`$ dependence for the MDD formation can be correctly estimated. Thus, we resort to considering the evolution of the expectation values of the angular momentum operator, $`\widehat{l}_z=i\mathrm{}(x\frac{}{y}y\frac{}{x})`$, for different KS states in the high-$`B`$ regime. Below we designate this expectation value for non-circular dots as the effective $`l_z`$.

## IV State oscillations

The rapidly growing Coulomb interaction leads to the reconstruction of the MDD into a lower-density droplet with a higher angular momentum as $`B`$ increases. According to our calculations, the collapse of the circular hard-wall MDD leads into a ringlike structure with $`l_z=1,2,\mathrm{},N`$, contrary to the mean-field results for parabolic dots, where the Chamon-Wen edge states and charge-density waves have been found. mddreimann  Due to the hard-wall confinement in our case, there is a remarkably higher density on the edge already in the MDD state, and the exchange-correlation energy is thus relatively less important than in a parabolic dot. However, exact diagonalization and quantum Monte Carlo results predict circularly symmetric reconstruction also in the parabolic case. ari  In a rectangular geometry, the result is a strongly localized edge state that resembles a Wigner molecule in the sense that there are pronounced peaks in the electron density to minimize the Coulomb interaction. poly

As $`B`$ is increased further, the electronic structure begins to oscillate between well-localized and more diffuse states. This is a result from the interplay between the magnetic confinement and the Coulomb interaction. In this connection, the polarized ground state changes periodically as the interactions entangle the single-electron states on the lowest Landau level. This is similar to singlet-triplet oscillations found in interacting two-electron quantum dots of both circular wagner  and square creffield2  shapes, as well as in a double-dot system. ari2

### IV.1 Magnetization

The structural oscillations beyond the MDD state can be observed in the magnetization of the dot, since the growth in the total angular momentum leads to the decrease in the current. The total magnetization for a finite system is defined at zero temperature as

$$M=\frac{E_{\mathrm{tot}}}{B}.$$
(5)
In Fig. 4 we show the magnetization in three rectangular quantum

dots beyond the MDD regime. The local minima correspond to the points where the localization on the edge is maximized, and at local maxima there are states with a density contribution at the center. It can be clearly seen in Fig. 4 that $`M`$ decreases with increasing electron number, and the onset of the oscillation moves to higher $`B`$ as the deformation $`\beta `$ is increased, which is consistent with the upper limit of the MDD window shown in Fig. 2. The period in magnetic field strength is nearly a constant, $`2.5`$ T in all the systems presented in Fig. 4. We emphasize that the majority of ($`\beta ,N`$) combinations lead to more complicated and even irregular magnetization. This will be discussed in more detail in Sec. IV.2. Figure 4 also shows the noninteracting magnetization for ($`\beta ,N`$) = (2,6), calculated from the six lowest eigenenergies on the first Landau level. In the MDD regime, it is $`1\mu _B^{}`$ above the interacting curve with the same slope. At $`B15`$ T, however, there is a clear crossing which indicates that the interactions retard the overall increase in $`|M|`$ as a function on $`B`$ in the oscillatory regime.

Magnetization in square-shaped quantum dots up to $`N=4`$ has been studied by Magnúsdóttir and Gudmundsson. magnusdottir  They found remarkably higher magnetization in the noninteracting than in the interacting picture, but did not consider the high-$`B`$ limit, where we see the crossing between those two cases. In a two-electron square dot studied by Sheng and Xu, sheng  the magnetization looks similar to our case, but the oscillation represents the trivial singlet-triplet exchange. sheng

### IV.2 Development of the angular momenta

As a mean-field theory, the density-functional approach only approximates the many-body energy states. However, we will next consider the development of the effective angular momentum of different KS orbitals in order to obtain a deeper insight on the state oscillations on the single-electron level. In Fig. 5

we present the evolution of the effective $`l_z`$ values of the occupied KS levels in the polarized state of a square eight-electron quantum dot as a function of $`B`$. The structure is intriguing and shows clearly two different modes in the system. First, there are four closely entangled states, representing the relatively stable corner modes. They are reminiscent of the Aharonov-Bohm-like energy-level structure in an interacting two-electron dot. creffield2  Second, there are states that with increasing $`B`$ condense to nearly circular orbits on the first Landau level before the Coulomb interaction expands them to high effective $`l_z`$ values. In this context, the state development is similar to the circular case, where the occupation shifts from the lowest $`l_z`$ state to the highest level as the ground state changes. The periodic spread of the Landau states is clearly the origin of the magnetization oscillations discussed above. The upper limit of the MDD window, marked in Fig. 5, can be interpreted as the most evenly extended effective $`l_z`$ distribution similar to the corresponding circularly symmetric system.

Figure 6

shows the development of the effective $`l_z`$ values in the case of $`\beta =2`$. Due to the reduction of the symmetry, the evolution is more complicated than in the square case, and we can find four different modes. First, there are two corner modes in the system. Of them, the highest effective $`l_z`$ state shows steady localization at the both ends of the rectangle, and the second one (5) oscillates weakly. The latter is visualized in the right panel of Fig. 6 with the KS wave functions, $`|\psi _{\mathrm{KS}}^i|^2`$ (see also Ref. animation, ). In addition, there are two different types of highly oscillatory states. The first pair (3,4) has a remarkably lower amplitude in the oscillation regime ($`B14`$ T). As can be seen in the KS wave functions, they correspond to localization in the y direction. Interlocked to these states, there are strongly oscillative states (1,2) that, according to the KS wave functions, seem to form a periodic structure in the rectangle, reminiscent of a ’lozenge’ orbit in the correponding classical bouncing map, studied in the square case by Aguiar. aguiar  It is noticeable that these states affect strongly on the corner modes by compressing them slightly to lower $`l_z`$. The cusps at $`B=11.8`$ T and $`13.8`$ T are numerical noise, corresponding to degeneracies of the KS orbitals 1 and 3 or 2 and 4, respectively.

It is clear from Fig. 6 that the formation of bulk Landau states disappears as the dot is squeezed toward a rectangular shape. Thus, the electron-electron interactions make the quantum dot sensitive to the deformation parameter. On the other hand, the overall behavior beyond the MDD is qualitatively similar in all geometries, even if the evolution of the effective $`l_z`$ values gets very complicated. This occurs e.g. in the case of $`\beta =1.5`$, where the different modes discussed above are hardly recognizable. In this sense, an increase in the symmetry separates the different states and makes the corresponding classically stable orbits visible.

We underline that within the density-functional theory, one always has to regard carefully the KS states and the corresponding wave functions shown in Figs. 5 and 6. In this particular system, however, we find that the procedure gives important information on the many-particle dynamics in an interacting non-integrable quantum dot, not accessible with more ’exact’ computational methods.

## V Summary

To summarize, we have studied the electronic structure of rectangular quantum dots in a magnetic field. We have identified the formation of a maximum-density droplet at the predicted $`B`$, even if the electron density is strongly localized due to the hard-wall confinement. Beyond the MDD, we have found oscillating magnetization that reflects the periodic changes in the polarized ground state. In the oscillating regime, the magnetization shifts to lower values than in the corresponding noninteracting case. The origin of the periodic behavior has been analyzed by following the evolution of the effective angular momentum quantum numbers. There are clear corner modes in all rectangular systems, but the development of the center orbits is found to be very sensitive to the geometry of the dot. In a square, the central KS orbitals are nearly symmetric, whereas a rectangle with $`\beta =2`$ shows two different oscillative modes. When the symmetry is reduced further, the center orbitals become unindentifiable. In spite of the limitations in the mean-field approach, we have managed to bring out the richness of phenomena exhibited by the electronic structure in the high-$`B`$ limit. We hope that this would inspire new experimental work on this topic.

###### Acknowledgements.

This research has been supported by the Academy of Finland through its Centers of Excellence Program (2000-2005). E. R. is also grateful to Magnus Ehrnrooth foundation for financial support.


text:
# Influence of mass difference on dynamic properties of isotope mixtures

## I Introduction

The aim of this paper is to study, using Molecular Dynamics (MD) computer simulations, the effect of having a mass difference in particles on properties of liquids. The influence of mass polydispersity on dynamical properties when simulating the dynamics of realistic system having size polydispersity was recently demonstrated by Poole and one of the authors (N.K.) KP . Computer simulation methods, MD in particular, gives unique possibility to isolate and study the role of a single parameter for systems of any complexity that is much more difficult to accomplish (or even impossible) in an actual experiment.

Here we consider a model that allows us to isolate completely the effect of only changing the masses of the particles by keeping all other characteristics of system unchanged. Our model is the simplest possible isotope system: a two-component mixture of isotopes, particles of the same size but different masses, consisting of 50% particles $`A`$ with mass $`m_A=m_0\mathrm{\Delta }m`$ and 50% particles $`B`$ with mass $`m_B=m_0+\mathrm{\Delta }m`$, so that no matter how we change $`\mathrm{\Delta }m`$, the average mass of particles, total mass and average mass and number densities of a system remain the same. In this sense, our model differs from these studied previously. For example, Ebbsjö et al. in Ebbsjo  and Bearman and Jolly in Bearman  studied isotope systems in which one species had a fixed mass and the mass of another species varied. Consequently, this affected the average mass and mass density. Other authors Herman ; Easteal ; Ould-Kaddour ; Nuevo ; Ould2  considered the diffusion of solute particles in the limit of infinite dilution in a solvent.

We perform the equilibrium MD simulation of a 3-dimensional system of $`N=4000`$ particles interacting via the shifted-force Lennard-Jones (LJ) potential Allen , a modification of the standard LJ potential

$$V(r)=4\epsilon \left[\left(\frac{\sigma }{r}\right)^{12}\left(\frac{\sigma }{r}\right)^6\right],$$
(1)
where $`\epsilon `$ characterizes the strength of the pair interaction and $`\sigma `$ describes the particle diameter. Both $`\epsilon `$ and $`\sigma `$ are constant for all particle pairs. In the shifted-force LJ interaction, the LJ potential and force are modified so as to go to zero continuously at $`r=2.5\sigma `$, and interactions beyond $`2.5\sigma `$ are ignored. We chose the Lennard-Jones potential because it is very popular in MD studies and has proved to be a good approximation, for example, for liquid argon. In addition, there is a large amount of data, both theoretical and experimental, available for comparison MarchTosi ; Nicolas ; Rahman ; Rice .

In our work we use reduced units. Energy is expressed in units of $`\epsilon `$, mass $`m`$ in units of $`m_0`$, length in units of $`\sigma `$, the number density of particles $`\rho `$ in units of $`\sigma ^3`$, and temperature $`T`$ in units of $`\epsilon /k`$, where $`k`$ is Boltzmann’s constant. Time $`t`$ is expressed in units of $`\sqrt{m_0\sigma ^2/\epsilon }`$. In these units the time step used for integrating the particle equations of motion is $`0.01`$. The initial distribution of velocities was Maxwellian.

After equilibration, all quantities are evaluated in the microcanonical ensemble (a constant NVE). We present data for $`\rho =0.75`$ and $`T=0.66`$ that is not far from a triple point of one component fluid ($`\rho _t=0.85,T_t=0.76`$ BoonYip ) where the cooperative motion of liquid particles is more prominent. We conduct simulations for different $`\mathrm{\Delta }m`$ from $`0`$ to $`0.7`$ with the step $`0.1`$.

## II Pair distribution function, diffusion coefficient, and velocity autocorrelation function

The pair distribution function $`g(r)`$ that characterizes the average liquid structure HansenMcDonald  is shown in Fig. 1. We calculate $`g(r)`$ for systems with different values of $`\mathrm{\Delta }m`$ and for each species $`A`$ and $`B`$ of these systems. We find that the pair distribution function $`g(r)`$ is the same in all cases, confirming that the static properties of the system do not depend on $`\mathrm{\Delta }m`$ HansenMcDonald .

Fig. 2 presents the dependence of $`|𝐫(t)𝐫(0)|^2`$ (the mean square displacement of a particle) on $`t`$ for different $`\mathrm{\Delta }m`$. As $`\mathrm{\Delta }m`$ becomes larger, $`|𝐫(t)𝐫(0)|^2`$ has a steeper slope. In addition, in Fig. 3 we plot three graphs that show the mean square displacements of particles $`A`$, $`B`$, and the total $`|𝐫(t)𝐫(0)|^2`$ for $`\mathrm{\Delta }m=0.7`$, as an example. The curves for particles with mass $`m_A=m_0\mathrm{\Delta }m`$ lie above and for particles with mass $`m_B=m_0+\mathrm{\Delta }m`$ lie below the curve for the total mean square displacement. This demonstrates the fact that lighter particles not only move faster between collisions, but also diffuse faster than heavier particles. It is interesting that for small $`t`$ the graph of the mean square displacement of a lighter particle has a steep slope which decreases and becomes constant for $`t>0.15`$, whereas the graph of the mean square displacement of a heavier particle increases for $`0<t<0.15`$.

We calculate the diffusion coefficient $`D`$ in two ways: using the Einstein relation HansenMcDonald

$$D_E=\underset{t\mathrm{}}{lim}\frac{|𝐫(t)𝐫(0)|^2}{6t}$$
(2)
and using the Kubo formula HansenMcDonald

$$D_K=\frac{1}{3}_0^{\mathrm{}}𝐯(0)𝐯(t)𝑑t,$$
(3)
where $`𝐯(0)𝐯(t)`$ is the velocity autocorrelation function. Here and below subscripts $`E`$ and $`K`$ mean that $`D`$ calculated using the Einstein formula and using the Kubo formula.

The results are presented in the Table 1. $`D_{A(B)}`$ is the diffusion coefficient in scaled units for species with mass $`m_{A(B)}`$, and $`D`$ is the average diffusion coefficient of the mixture. At fixed $`\rho `$ and $`T`$ the diffusion coefficients $`D`$, $`D_A`$, and $`D_B`$ increase as $`\mathrm{\Delta }m`$ increases.

$`D_E`$ and $`D_K`$ are equal within the computational uncertainties; however we find that calculations using Eq. (2) are more accurate. The same conclusion was made in Ref. Bernu . This is because Eq. (3) involves integration where negative and positive parts of $`𝐯(0)𝐯(t)`$ partially cancel out and because of uncertainties in the long-time behavior of the velocity autocorrelation function, whereas the graphs of $`|𝐫(t)𝐫(0)|^2`$ versus $`t`$ are almost perfect straight lines for $`t>0.15`$.

From the Table 1 we can see that the relationship $`D_A>D>D_B`$ always holds and the difference among $`D_A`$, $`D`$, and $`D_B`$ increases with an increase of $`\mathrm{\Delta }m`$. This is shown in Fig. 4. The dependence of the diffusion coefficient versus $`\mathrm{\Delta }m`$ is not linear.

Even though the diffusion coefficient does not change too much with a change of mass (if $`\mathrm{\Delta }m`$ changes by $`1\%`$, $`D`$ changes maximum by $`5\%`$), the velocity autocorrelation function varies significantly, both in shape and magnitude as a function of $`t`$. Fig. 5 shows the dependence on $`\mathrm{\Delta }m`$ of the normalized velocity autocorrelation function $`\psi (t)`$ BoonYip

$$\psi (t)=\frac{𝐯(0)𝐯(t)}{|𝐯(0)|^2}.$$
(4)
It is interesting to observe the behavior of the negative part of $`\psi (t)`$. The velocity autocorrelation function, basically, is the projection of a particle’s velocity at time $`t`$ on the initial velocity of that particle, averaged over all particles. If $`\psi (t)`$ becomes negative it means that a particle after a number of collisions, on average, reverses the direction of its motion. As we can see from the graph, all of the functions $`\psi (t)`$ have a negative part but the minimum of $`\psi (t)`$ behaves differently. For $`\mathrm{\Delta }m=0.1`$ and $`0.2`$, the functions $`\psi (t)`$ are very close to $`\psi (t)`$ with $`\mathrm{\Delta }m=0`$. As $`\mathrm{\Delta }m`$ increases, the minimum shifts to earlier times. Its magnitude initially decreases, has a maximum at $`\mathrm{\Delta }m=0.5`$, and starts to increase drastically for $`\mathrm{\Delta }m0.5`$. To reveal this difference we plot three curves on Fig. 6 which shows the velocity autocorrelation functions of particles $`A`$, $`B`$, and the total value for $`\mathrm{\Delta }m=0.7`$. The curve for particles with mass $`m_A=m_0\mathrm{\Delta }m`$ has a deeper minimum than the total and the curve for particles with mass $`m_B=m_0+\mathrm{\Delta }m`$ does not have a negative part at all. For a big difference in the masses $`m_A`$ and $`m_B`$, the heavier particles do not reverse their direction of motion on average, even in a dense fluid.

## III Non-Gaussian and isotope effect parameters

The general non-Gaussian parameter $`\alpha _n(t)`$ is defined as BoonYip

$$\alpha _n(t)=\frac{r^{2n}(t)}{c_nr^2(t)^n}1,$$
(5)
where $`c_n=[135\mathrm{}(2n+1)]/3^n`$ and $`r^{2n}(t)`$ are the ensemble average of the $`2n^{th}`$ power of the particle displacements after a time $`t`$ Rahman :

$$r^{2n}(t)=\frac{1}{N}\underset{i=1}{\overset{N}{}}|𝐫_i(t)𝐫_i(0)|^{2n}.$$
(6)
For systems in which motions of particles are uncorrelated (for example, in an ideal gas) $`\alpha _n(t)=0`$. The deviation of $`\alpha _n(t)`$ from zero serves to quantify the correlation of particle motions at intermediate time or, as it was shown in KP , the heterogeneity in masses for short times.

Here, as in KP , we calculate $`\alpha _2(t)`$:

$$\alpha _2(t)=\frac{3r^4(t)}{5r^2(t)^2}1.$$
(7)
In Fig. 7 we plot $`\alpha _2(t)`$ for different values of $`\mathrm{\Delta }m`$. For small $`\mathrm{\Delta }m`$ the behavior of $`\alpha _2(t)`$ is similar to that of a polydisperse system KP . For $`\mathrm{\Delta }m0`$, $`\alpha _2`$ does not start from $`0`$. We observe the characteristic, intermediate-time peak of $`\alpha _2`$, at approximately $`t=1`$, which increases in magnitude as $`\mathrm{\Delta }m`$ increases. As in KP , the combination of the non-zero, early-time behavior of $`\alpha _2`$, and the intermediate-time peak produces a minimum in $`\alpha _2`$ at approximately $`t=0.12`$. However, for larger $`\mathrm{\Delta }m`$, starting from $`\mathrm{\Delta }m=0.5`$, the minimum disappears, and $`\alpha _2(t)`$ becomes a monotonically decreasing function. For these $`\mathrm{\Delta }m`$ the values of $`\alpha _2(t)`$ at $`t0`$ even exceed the intermediate-time peak. It is interesting to observe how the total non-Gaussian parameter is related to ones of particles $`A`$ and $`B`$. Fig. 8 shows three curves representing $`\alpha _2(t)`$ for particles $`A`$, $`B`$, and the total when $`\mathrm{\Delta }m=0.7`$. Both curves ($`A`$ and $`B`$) start from $`0`$ (each component has particles of the same size). The curve for particles with mass $`m_A=m_0\mathrm{\Delta }m`$ has a maximum that is twice as high and is located at an earlier time than the curve for particles with mass $`m_B=m_0+\mathrm{\Delta }m`$. The difference between these two curve increases when $`\mathrm{\Delta }m`$ becomes larger. In addition, the curve for the lighter particle, after passing the maximum, completely coincides with the total $`\alpha _2(t)`$ and decays as $`t^1`$, according to Yamaguchi . The lighter particles are more mobile and give a larger contribution to the motion of the fluid.

As we pointed out in KP , the non-Gaussian behavior of $`\alpha _2(t)`$ shows that the self-part of the van Hove correlation function $`G_s(𝐫,t)`$

$$G_s(r,t)=\frac{1}{N}\underset{i=1}{\overset{N}{}}\delta (r|𝐫_i(t)𝐫_i(0)|).$$
(8)
deviates from the Gaussian form. In the limit $`𝐫,t0`$, when particles move with a velocity $`𝐯_i=𝐫_i/t`$ as if they were free, this corresponds to the condition that the distribution of velocities of particles is non-Maxwellian. The Maxwell-Boltzmann distribution for particle velocities is HansenMcDonald

$$\varphi _i(\upsilon )=\left(\frac{m_i}{2\pi kT}\right)^{3/2}\mathrm{exp}\left(\frac{m_i|\upsilon |^2}{2kT}\right).$$
(9)
We can see that it depends on the mass of a particle. Even if for each species the distribution is Maxwellian the total distribution is not

$$\varphi _{total}(\upsilon )=\frac{N_A}{N}\left(\frac{m_A}{2\pi kT}\right)^{3/2}\mathrm{exp}\left(\frac{m_A|\upsilon |^2}{2kT}\right)+\frac{N_B}{N}\left(\frac{m_B}{2\pi kT}\right)^{3/2}\mathrm{exp}\left(\frac{m_B|\upsilon |^2}{2kT}\right).$$
(10)
In Fig. 9 we plot the distribution of velocities of all particles (solid line) and the Gaussian fit of this curve (dashed line). It is clear that this distribution deviates from the Gaussian form. It is narrower and has longer tails for large velocities. This is the contribution of particles with smaller mass. It is interesting that the same non-Gaussian behavior of $`G_s(𝐫,t)`$ was observed experimentally in Kasper  for colloid suspensions. It could be accounted for the polydispersity in the mass of colloids used in that experiment (which was $`8\%`$).

Finally, we can use the formula for the non-Gaussian parameter $`\alpha _2`$ at $`t0`$ for the multicomponent system from KP :

$$\alpha _2^{}\alpha _2(t0)=\frac{_{i=1}^ln_i/m_i^2}{\left(_{i=1}^ln_i/m_i\right)^2}1,$$
(11)
where $`n_i=N_i/N`$ is the fraction of particles of species $`i`$. (Here, as in KP , the superscript “$``$” indicates the limit $`t0`$.)

If we have a binary system with two species having masses $`m_A=m_0\mathrm{\Delta }m`$ and $`m_B=m_0+\mathrm{\Delta }m`$, Eq. (11) becomes

$$\alpha _2^{}=\frac{\frac{n_A}{(m_0\mathrm{\Delta }m)^2}+\frac{nB}{(m_0+\mathrm{\Delta }m)^2}}{\left(\frac{n_A}{m_0\mathrm{\Delta }m}+\frac{n_B}{m_0+\mathrm{\Delta }m}\right)^2}1=\frac{4n_An_Bx^2}{(1+(n_An_B)x)^2},$$
(12)
where $`x\mathrm{\Delta }m/m_0`$. In our case $`n_A=n_B=1/2`$ and

$$\alpha _2^{}=x^2.$$
(13)
We plot $`\alpha _2^{}`$ versus $`\mathrm{\Delta }m`$ in Fig. 10, confirming this analysis.

An additional parameter which could reveal the diffusion mechanism in isotope mixtures is the isotope effect parameter. It was shown by Parrinello et al. in Parrinello  that for dilute gases the ratio of the self-diffusion coefficients of a binary mixture is equal to the reciprocal of the square root of masses of the two species. However, computer simulations performed by Bearman and Jolly Bearman ) show that the ratio of the self-diffusion coefficients varies with masses as

$$\frac{D_A}{D_B}=\left(\frac{m_B}{m_A}\right)^\gamma ,$$
(14)
where $`\gamma `$ differs from $`1/2`$ for higher densities and lower temperatures, when effects of collective motion is important. In Fig. 11 we plot $`\mathrm{ln}(D_A/D_B)`$ versus $`\mathrm{ln}(m_B/m_A)`$. The slope of the best fit line gives $`\gamma =0.081`$. This corresponds to well-known results (for example, therein Ref. Kluge ). There is another parameter that serves as a quantitative measure of collectivity, the isotope effect, defined as Kluge

$$E=\frac{D_A/D_B1}{\sqrt{m_B/m_A}1}.$$
(15)
Large isotope effects are interpreted as single-atom jumps via vacancies Zollmer , whereas small isotope effects indicate the presence of some collective processes. Kluge and Schober in Kluge  estimated the number of particles moving cooperatively as

$$N\frac{1}{E}.$$
(16)
We find that for our binary mixtures the isotope effect $`E`$ varies from $`0.132`$ for $`\mathrm{\Delta }m=0.1`$ to $`0.109`$ for $`\mathrm{\Delta }m=0.7`$. It indicates an increase in the cooperative motion of particles with an increase in their mass differences.

## IV Conclusion

We have considered MD computer simulations of a toy model, a binary isotope mixture, that allows us to elucidate the effect of having a mass difference on properties of liquids. It has been shown that redistribution of mass ($`\mathrm{\Delta }m`$) among the two species, while keeping the rest of parameters fixed, does not affect static properties (the pair distribution function $`g(r)`$) both for the system and separately for each species $`A`$ and $`B`$ and these are independent of $`\mathrm{\Delta }m`$). At the same time, all dynamic properties (the diffusion coefficient, velocity autocorrelation function, non-Gaussian and isotope effect parameters) are affected and exhibit $`\mathrm{\Delta }m`$ dependence, which demonstrates the pure dynamical nature of mass heterogeneity.

Moreover, the $`\mathrm{\Delta }m`$ dependence exhibits some “critical” values such as in the behavior of the negative part of the normalized velocity autocorrelation function $`\psi (t)`$ (see Fig. 5) which at $`\mathrm{\Delta }m=0.5`$ changes the initial tendency of decreasing magnitude of first minimum with increase of $`\mathrm{\Delta }m`$ to the opposite, i.e. a drastic increase in $`\psi (t)`$. Such phenomenon, we believe, deserves further investigation and analysis.

Many real systems have mass heterogeneities but, of course, not pure as in our model. Nevertheless, even the hidden and probably not very strong effect of having a mass difference compared to other (size, interaction, etc.) has to create a pure dynamical contribution. As demonstrated by our simple model, this pure mass effect does not affect the static properties of a system. In particular, this observation leads us to question the validity of some universal empirical formulae based on the conjecture that “atomic diffusion is an entirely geometrical phenomenon” Dzugutov . The author of Dzugutov  claimed that the relationship between $`D`$ and $`g(r)`$ is governed by following equations

$$D^{}=0.049e^{S_2},$$
(17)
where $`D^{}`$ is the diffusion coefficient in the dimensionless form $`D^{}=D\mathrm{\Gamma }_E^1\sigma ^2`$, $`\mathrm{\Gamma }_E`$ is given by

$$\mathrm{\Gamma }_E=4\sigma ^2g(\sigma )\rho \sqrt{\pi kT/m},$$
(18)
where $`\sigma `$ is a position of first maximum of $`g(r)`$ and $`S_2`$ is the two-particle approximation of the reduced excess entropy

$$S_2=2\pi \rho _0^{\mathrm{}}\left\{g(r)\mathrm{ln}\left[g(r)\right]\left[g(r)1\right]\right\}r^2𝑑r.$$
(19)
According Dzugutov , Eqs. (17,18,19) are universal for equilibrium condensed atomic systems, both liquid and solid, regardless of the structures, interatomic interaction potential or the microscopic dynamical mechanisms involved and also valid for multicomponent systems with $`\mathrm{\Gamma }_E`$, $`\sigma `$ and $`S_2`$ corresponding to each type of constituent atoms.

This universality contradicts results of our simulation because Eqs. (17,18,19) for the considered binary mixture give Eq. (14) with $`\gamma =0.5,`$ whereas from Fig. 11 the slope of the line of best fit gives $`\gamma =0.081`$.

For our system the observed difference in the diffusion coefficients of two species is an entirely nongeometrical, nonstatic phenomenon.

## V Acknowledgments

We thank S. Consta and D.G.C. McKeon for valuable comments and reading the manuscript.


text:
# Expected Changes of SNe with Redshift due to Evolution of their Progenitors

## 1 Introduction

Due to their high brightness, SNe are among the best candidates to measure distances on cosmological scales; in particular, Type Ia SNe (SNe Ia) are the favorites as they are brighter by about 1 to 2 magnitudes than other class of SNe and show very homogeneous properties. Recently, SNe Ia observed at high redshifts, z, (see S98  and P99 ) have provided results that are consistent with a Universe composed mainly of dark energy or, equivalent, with a positive cosmological constant, $`\mathrm{\Omega }_\mathrm{\Lambda }`$ $`0.7`$. Note that this conclusion relies on the application of an empirical relation between light curve (LC) shape and maximum luminosity which is obtained for the well observed nearby SNe Ia occurring in galaxies at known distance ( P99  and R96 ).

To understand the nature of this dark energy, we need to observe standard-candles at high z. The quantity and quality of the data is increasing due to systematic searches, space telescopes and 8m-class ground telescopes. However, SNe or other standard-candles are calibrated locally, and their application to very high z may be limited by evolutionary effects. In fact, there is observational evidence indicating a correlation of SN properties with those of their host galaxies (B96 , Ca97 , Ha00 , IHP00  and WHW97 ).

SNe Ia are thought to be the thermonuclear explosion of CO white-dwarfs HF60  triggered by mass accretion from a companion. The proposed scenarios are merging of WDs by gravitational radiation (double degenarate) We84  and IT84 , and accretion of H and/or He from a non-degenerate companion (single degenerate) WI73 . Moreover, they occur in elliptical galaxies indicating that some of their progenitors, at least, have evolutionary time-scales comparable to the Hubble time and, thus, at high z SNe Ia should be rare.

The other class of SNe, core collapse SNe, are thought to be the explosion of massive stars (greater than $`10M_{}`$) caused by the collapse of its central parts into a neutron star or a black hole. Their evolutionary time scales are short compared to the age of the universe even at high z (T82 , MB76  and WW86 ). Core collapse SNe show a wide range of brightness, up to 6 magnitudes, and properties of their light curves (Fi00 , Pa94  and YB89 ) which prevents their use as standard-candles. However, our knowledge of the event is improving and it may be possible to derive the absolute magnitude in a similar way as Type Ia if appropriate empirical correlations can be identified (see Hamuy, this volume and HP02 ). These objects will occur soon after the initial star formation period and, therefore, can be used to probe the structure of the universe at high z. E.g. at $`z5`$, galaxies are expected to be small and dim and core collapse supernovae may be the brightest objects in the Universe MR97 .

It is expected that, going back in time, the stellar population from which SN progenitors come out, would be composed of more low metallicity and rapid evolving, more massive, stars. In this work we focus, mainly, on the exploration of the sensitivity of the light curve characteristics on the underlying progenitor properties: initial mass and metallicity (Z).

## 2 Numerical Models

### 2.1 Stellar Evolution

The evolution of selected models in the mass range from 1.5 to 25 M and Z between 0 (Pop.III) and 0.02 (solar) have been computed from the pre-main sequence to the TP-AGB phase in the case of the low and intermediate mass stars and to the onset of core collapse for the massive stars. We have not included rotation neither mass loss.

All models have been computed by means of the evolutionary code FRANEC (rel 4.2) and are extensively described in DHS01 , LSC00  and IIP03 . The details of the FRANEC has been presented in CS89 , SCL97  and CLS98 .

### 2.2 Explosions and Light Curves

Based on the previous models, the explosion, detailed post-processing and light curves are computed by means of a 1D radiation-hydrodynamic code (see HK96 , DHS01  and IIP03 ). All parameters are fixed in order to analyze the sensitivity of the observed properties to the initial mass and metallicity of the progenitors.

For Type Ia we have considered delayed detonation explosions because models based on this explosion mechanism reproduce monochromatic light curves and spectra reasonable well, including the maximum-LC shape relation (see for example Ho95 , HKW95 , Le00 , Nu97  and Wh98 ). The description of the velocity of the deflagration front is based on 3D simulations DH00 , Kh95  and Ni95 ; model parameters, transition density and ignition density, are fixed and have been chosen to reproduce a typical SN Ia.

For Type II, the explosion is triggered artificially by depositing energy above the mass cut, fullfilling the requirement that the final kinetic energy and the 56Ni mass is the same in all models.

## 3 Results

### 3.1 Type Ia

We have connected the initial mass and metallicity of the WD progenitor to the light curves and spectral properties of SNe Ia. All the potential progenitors of the WD have been studied. The key parameter is the integrated C/O ratio, the fuel, within the Chadrasekhar mass WD. In general, changes are small because the nuclear energy released by a complete burning (into iron group ashes) of a pure Carbon WD is about 10 $`\%`$ larger than that released by a pure Oxygen WD with the same mass.

We find that the initial mass of the progenitor modifies the average C/O in the WD up to a 22 $`\%`$ and, as a consequence, the 56Ni mass produced by the explosion and the kinetic energy (for details see DHS01  and also Ho98 ). Progenitors with greater masses (smaller C/O rate within the WD and consequently less amount of 56Ni) produce less luminous and slightly faster decline LCs. In particular, the initial mass alters the maximum-LC shape relation, which may be offset by up to 0.2 mag. Notice that for a detailed analysis of the nature of the dark energy an accuracy of 0.05 mag is required Al00 .

In addition, for these massive progenitors, kinetic energies and expansion velocities are also smaller, down to 2000 km/s. This correlation between LC shape and expansion velocity may be used to reduce the scatter in the empirical relation from which the maximum luminosity is obtained.

The dependence of the total C/O on the initial mass is mainly due to the different extension of the convective core during the central He burning phase. In fact, the internal structure of an exploding WD may be schematically divided in two distinct regions: an internal one, where C is significantly depleted (about 25 $`\%`$ C and 75 $`\%`$ O) and an external one, where C/O is about 1. The internal region is built in during the core He-burning phase, while the external one is left by the shell burning (AGB or accretion phase). Since the extension of the central region (C depleted) coincides with the convective core of the He-burning progenitor, and since more massive progenitors have a larger convective cores, the larger is the progenitor mass, the smaller is the final (pre-explosive) C/O.

In contrast, the dependence of the size of this inner C-depleted region with metallicity is much weaker and not monotonic. In fact, the metallicity of the progenitor does not influence the average C/O ratio within the WD; changes are smaller than 9 $`\%`$ and, as a consequence, the amount of 56Ni produced in the explosion and the kinetic energies are rather similar (but see Ho00 ). For this reason, metallicity does not influence the maximum luminosity ($`\mathrm{\Delta }M_V`$0.06 mag), nor the LC shape.

Finally, we want to stress, that the final integrated C/O ratio within the pre-explosive Chandrasekhar mass WD depends on the scenario; mergers (double degenerate) are expected to have a smaller C/O ratio compared to single degenerates. The reason is that, in the case of merging, two central carbon depleted region corresponding to the two WDs, are added.

### 3.2 Type II

First, we want to mention the limitation of our theoretical study; we have explored a very limited parameter space (see Hamuy, this volume, and Ha03 ) and to compare with observations, different 56Ni masses and kinetic energies should be considered and mass loss included during the evolution of the progenitor.

We find (see H00  and IIP03  for details) that all the Pop. III models end up as Blue Super Giants (BSG) while all the solar metallicity ones end up as Red Super Giants (RSG). At intermediate Z, the more massive stars end up as BSG while the less massive ones end up as RSG. The limiting mass depends on Z. In general, the stellar radius depends on the opacity of the envelope; the lower the metallicity, the lower the opacity and, as a consequence, the structure is more compact.

If the progenitor is a RSG, the brightness during the plateau phase, which lasts more than 50 days, is nearly constant, $`M_V`$ -17.5, and quite insensitive to changes of the initial mass ($`\mathrm{\Delta }M_V`$0.07 mag). Increasing the kinetic energy by a factor of 2, results in a slightly brighter plateau, $`\mathrm{\Delta }M_V`$0.3 mag. This makes this sub-class, which we call Extreme II-P, a quasi-standard candle.

The similarity of the LCs is caused by the similarity of the density structures of the RSG envelopes, which show flat density gradients at the the photosphere, which during the plateau phase is located at the H-recombination front. A self-regulating mechanism is at work: an increase in the energy release causes a heating of the photosphere and a reduction of the energy production rate and viceversa. Because the density slope of the photosphere is flat and slowly changing, the luminosity profile of the light curves is rather flat.

Moreover, the unique light curves of Extreme II-P allow photometric identification and so, permit their observation from ground 8m-class telescopes up to a redshift of z$``$ 3. Space telescopes, like SIRTF, would push this limit even further and the NGST is expected to detect SNII up to z$``$ 10.

BSG progenitors produce sub-luminous events, 1.5 magnitudes fainter than SNII which come from RSGs. The light curve presents, instead of the plateau, a long-lasting phase of increasing brightness. In this case the self-regulating mechanism does not work due to the steep density gradients.

Finally, these studies are very preliminary, key problems, concerning the identification of the progenitors (Type Ia) and the explosion mechanisms (Type Ia and Type II), are still to be solved, and, besides, we do not know how the stellar populations evolve with redshift.

## Index


text:
# CDM in LSB Galaxies: Toward the Optimal Halo Profile

## 1. Introduction

Cosmological numerical Cold Dark Matter (CDM) simulations predict a specific and universal shape for the dark matter density distributions of galaxies. This was investigated in detail by Navarro, Frenk & White (1996, 1997) \[NFW\] who found that the mass-density distribution in the inner parts of simulated dark-matter-only CDM halos could best be described by a $`r^1`$ power law. This is however not what is typically observed: the mass-density distributions of, for example, dwarfs and late-type galaxies (which do include baryons) are best described by an almost constant density central core $`\rho (r)r^{0.2\pm 0.2}`$ (de Blok et al. 2001b). This disagreement has become known as the “cusp/core problem”.

There has been much discussion of the validity of both observations and simulations. My intention here is not to give an exhaustive review of this debate. Rather I want to highlight some of the concerns and criticisms of both observers and simulators, and discuss them from an observer’s point of view (and in the spirit of the Sydney panel discussion I will do this in a slightly provocative manner).

## 2. The Data

### 2.1. Consistency and Repeatability

The rotation curves of LSB galaxies are some of the primary evidence for the failure of the NFW model in the centres of galaxies. How reliable are these data? An often heard complaint is that rotation curve observers cannot seem to agree amongst themselves on their own data. Unfortunately, this is occasionally used as an excuse to dismiss these data. This apparent disagreement is mostly a sociological effect. A large part of it can be traced back to spin (where I use the non-astronomical definition of the word) and over-reliance on a few discrepant rotation curves that have usually already been rejected by the observers.

Systematic effects due to pointing of the telescope or beam-smearing also feature prominently. In the latter case the few curves where beam-smearing was at the time a genuine problem have received a great deal of attention (e.g. Swaters et al. 2000), in contrast with the dozen or so where the problem was insignificant (de Blok et al. 2001a, de Blok & Bosma 2002). Beam-smearing was and is a red herring.

Similar conclusions apply to the pointing “problem”. Here the observed shallow slopes are thought to be caused by the spectrograph slit not being precisely centered on the galaxy. This would then cause an NFW halo to mimic a halo with a shallow profile. The problem is that one would have to miss the centre of a galaxy with an NFW halo by an average of $`4^{\prime \prime }`$ or so to observe an apparently shallow profile (de Blok, Bosma & McGaugh 2003). In reality the centre of a galaxy can be acquired with an accuracy of $`0.3^{\prime \prime }`$, an order of magnitude better. In addition, if NFW halos are really prominently present in LSB galaxies one would have to miss the centres of these galaxies by a factor of 10 more than the pointing error for *each* and *every* of the over 80 galaxies observed. If pointing errors are not the problem, but rather offsets between the dynamical and photometric centres of galaxies, then the $`4^{\prime \prime }`$ value translates into a physical offset of $`1.4`$ kpc (for the galaxies in de Blok et al. 2003). This would mean that in many LSB and dwarf galaxies optical and dynamical centres would be separated by roughly a disk scalelength!

In other words, pointing effects, though of course present in the data to a *small* degree, are by no means enough to challenge the observations. As a picture can say more than a thousand words, we illustrate this by comparing rotation curves of LSB galaxies observed by different independent groups at different times with different telescopes. There is now enough data in the literature that this can be done for over a dozen LSB galaxies. Space does not allow us to present all galaxies here (see de Blok et al. 2003 for more comparisons), but we illustrate with two examples: LSB galaxies F583-1 and F568-3 (Fig. 1). The latter has even been observed by three independent groups. To avoid confusion due to mixing of H$`\alpha `$ and HI data (as discussed below) we compare the raw H$`\alpha `$ data only. It is obvious that within the error bars the data agree beautifully. Many of these curves are now starting to be confirmed by high-resolution 2-D velocity fields (e.g., Chemin et al., this volume). This would be quite a fluke if systematic errors really were dominant. In summary, *the data are consistent.*

### 2.2. Likelihood

If the overwhelming majority of observational data are consistent with each other and therefore with dark matter cores, how does this explain the often-cited statement usually attributed to Swaters et al. (2003) that LSB rotation curves are consistent with NFW halos? The Swaters et al. analysis actually does not claim this in such strong terms. Its strongest statement in this respect is that 75% of the galaxies in their sample are “consistent” with a NFW model. What this means is made clear at the end of the Swaters et al. paper: *“Even though the majority of the galaxies in this sample seem consistent with steep inner slopes, none of the galaxies require halos with $`\alpha =1`$, as most galaxies are equally well or better fitted by halos with shallower density profiles or even constant density cores.”* How one interprets this statement depends only on whether one prefers the mode of a distribution as representative (without the need to invoke systematic effects), or the extremes of that distribution along with an epicyclic range of systematics. Here Occam’s Razor has often proved to be invaluable.

### 2.3. Clean Sample

The rotation curves in the literature span a large range in resolution, inclination, and general quality. It is therefore worth asking whether the data may in any way be affected by the effects of bars, non-minimum disc situations, resolution effects, etc. We thus isolate the highest quality rotation curves from the total sample from de Blok et al. (2001a) and de Blok & Bosma (2002) (the open histogram in Fig. 2 \[left panel\]). We have applied the following cuts: (1) we remove all galaxies with inclinations $`i<30^{}`$ and $`i>85^{}`$ (single hatched histogram); (2) We remove all galaxies with low-quality rotation curves, i.e. with a small number of independent data points, with large error-bars, and large asymmetries (double hatched histogram); (3) Galaxies which were clearly not dominated by dark matter (e.g. with bulges) were removed; (4) As the difference between cusp and core is most clearly visible in the innermost part of the galaxies, we demand that the inner part is resolved: we retain only those galaxies that have at least 2 independent data points in the inner 1 kpc (grey filled histogram). This leaves us with a final sample of 19 galaxies, out of over 80 originally.

A comparison of the different stages of pruning shows no systematic differences between the distributions of the initial full sample and final restricted sample. If anything, the peak of the distribution of inner slopes $`\alpha `$ has shifted towards a more positive value. The tail towards steep negative slopes has disappeared.

As described above, an analysis by Swaters et al. (2003) finds that the slopes in their sample cover the full range $`1<\alpha <0`$, with a preference for shallow slopes. Below we show that a large fraction of the steep slopes are actually due to insufficient resolution. We have thus subjected their data to the same quality criteria that we used for ours. The results are over-plotted in Fig. 2 (left panel; thick line). The number of remaining galaxies in the Swaters et al. sample is small, but it is clear that the distribution is entirely consistent with our larger restricted sample.

Our restricted sample has three galaxies in common with their restricted sample. We find that for two of these galaxies the measured slopes are consistent at better than $`1\sigma `$ (UGC 731 and UGC 4325). For one galaxy (UGC 11557) the slopes differ significantly: they find $`\alpha =0.84\pm 0.27`$, while we find $`\alpha =0.08\pm 0.23`$. An inspection of the density profiles in Fig. 1 of de Blok et al. (2001b) and Fig. 5 in Swaters et al. (2003) shows that this difference in slope is entirely due to the range over which the slope is measured. The data themselves are consistent. Swaters et al. (2003) have chosen a larger fitting range, resulting in a much steeper slope. Choosing a smaller range results in identical slopes. This comparison of restricted samples shows that once a proper pruning is made to only include minimum-disc, well-resolved galaxies, most of the differences are merely a matter of semantics. The observed *shallow* inner mass-density slopes of LSB and dwarf galaxies do therefore reflect these galaxies’ potentials.

### 2.4. Minimum disc

As described in de Blok et al. (2001b) the inversion from rotation curve to mass-profile is only valid in the limit of spherical halos consisting only of dark matter. The last assumption is known as “minimum disc” and has been used in all rotation curve inversions described here. The minimum disc assumption ascribes all dynamics and all mass to the dark matter component, and is thus really a “maximum halo” model. As such it gives strong upper limits on the measured dark matter slopes.

A proper treatment of non-minimum disc models should include the influence that dark and visible matter have on each other in the disc, but to first order we can derive the rotation curve under a non-minimum disc assumption and invert this curve. This should give an indication of the change in inferred dark matter slopes when going from a one-component to a two or three component mass model.

We have done this for the rotation curves in de Blok et al. (2001a) for which photometry and HI data were available, and have derived the halo rotation curves assuming $`(M/L)_{}(R)=1.4`$. The dark matter mass-density slopes found in this way are shown in Fig. 2 (right panel), where they are compared with the minimum-disc slopes for the same galaxies. The peak of the slope histogram is still found near $`\alpha =0.2`$, showing that LSB galaxies are indeed dark matter dominated. The bulk of the distribution has shifted to more positive slopes, making the discrepancy with the predicted $`\alpha =1`$ value larger. It is important to realise that in more sophisticated models one has to take into account that the halo reacts to the presence of a disc by contracting slightly. This means that the original “cosmological” dark matter slopes must have been *even less steep* than the ones currently measured.

## 3. Comparing with simulations

### 3.1. Apples and Oranges

Despite the overwhelming evidence that measuring rotation curves is a reliable and repeatable exercise, claims do sometimes appear in the literature suggesting the opposite. In every one of these cases though, not all aspects of the data and their limitations are taken into account, which often leads to comparing apples with oranges.

A comparison of two datasets of UGC 4325 in Hayahshi et al. (2003) suffers from this. One of them, from de Blok & Bosma (2002), is a *processed (smoothed) H$`\alpha `$-only* rotation curve. The second data set is taken from Swaters et al. (2003) and consists of *raw H$`\alpha `$ data combined with processed HI data*. Hayashi et al. (2003) compare both sets and point out the different nature of the error bars in both sets (as one would expect given the different natures of the data sets; however, it leads them to reject the use of $`\chi ^2`$ in data analysis). They fail to take into account that the outer points of the Swaters et al. rotation curve are determined by HI, not H$`\alpha `$, which leads to an entirely different weighting of the data. All this leads to an inappropriate and apparently unfavourable comparison.

Comparing like with like, for example by comparing the raw Swaters et al. H$`\alpha `$ data with the raw de Blok & Bosma H$`\alpha `$ data we see none of these glaring disagreements (Bosma, this volume). Similarly, a comparison of the raw de Blok & Bosma H$`\alpha `$ data with the raw Swaters et al HI data (as shown in de Blok & Bosma 2002) also shows good agreement.

The lesson to be drawn from this, is that data are not as black-and-white as theoretically motivated comparisons sometimes portray. Data are not just “good” or “bad”; they may be both, depending on the situation in which they are used. It is vital to be aware of the limitations. In every large collection of data it is always possible to find the odd one out (which is precisely why one collects large data sets). For LSB rotation curves, when proper comparisons are made, agreement is almost always found. This may explain why virtually all observational papers agree on the inappropriateness of the NFW fitting formula for describing LSB galaxy dynamics (contributions by, amongst others, Bolatto, Chemin, Zachrisson, Pizella, Gentile, this volume).

### 3.2. The limit of simulations

In this context, it is instructive to compare the new high-resolution simulations by White and Navarro (this volume) and Hayashi et al. (2003) with observations. These authors present new high-resolution simulations of dark matter halos in a $`\mathrm{\Lambda }`$CDM universe. These are now becoming just resolved enough to start probing the regime of dwarf and LSB galaxies, however, they also show the large gap that still exists between simulations and observations.

Observationally, we can plot the inner mass density slope $`\alpha `$ against resolution $`r_{in}`$ of a rotation curve. Such a diagram (Fig. 3) clearly shows that at high resolutions ($`r_{in}<1`$ kpc) the core and cusp model can be clearly distinguished from each other, but that that at low resolutions $`r_{in}1`$ kpc the cusp model and the core model have identical slopes (de Blok et al. 2001b). Using Fig. 4 in Hayashi et al. (2003) we have computed the values $`r_{in}`$ for their simulations and show the corresponding slopes in Fig. 3.

The smallest scales these new simulations resolve are $`1`$ kpc, which is exactly the scale below which the core/cusp discrepancies become apparent. For now, the current models fall solidly in the range where the core and cusp models make identical predictions.

Going back to the original NFW papers (NFW 1996,1997) one sees that these older simulations also did not resolve scales smaller than 1 kpc. However, the discussion in these papers sometimes make it all too easy to forget this limitation. For example, NFW (1996) states ‘The density profiles of CDM halos *of all masses* can be well fitted by an appropriate scaling of a “universal” profile *with no free shape parameters*’ (emphasis added) and the same paper presents an analysis of NFW rotation curves comparing them directly to those of dwarf galaxies. One can see how they would have provided an impetus for the cusp/core debate.

Simulations thus need to improve by another order of magnitude in resolution before the predictions become relevant for the observational regime currently probed. In summary, current simulations do not yet tell us anything about the nature of dark matter at scales $`<1`$ kpc.

## 4. The future

The study of the distribution of dark matter within the visible discs of galaxies is now clearly driven by observations. Increases in computing power will at some stage resolve the inner kpc in simulations as well, but given the “coldness” of CDM and its lack of cross-section it is unlikely that the slopes will decrease in the *dark-matter-only* simulations (unless of course the properties of the dark matter particle are changed). It is thus interesting to note that the problems of CDM only become clear on length scales where the baryons start playing a role (this applies to both the cusp/core problem as well as the missing dwarfs problem). This indicates that baryon physics is one of the missing pieces of the puzzle, and will very likely make a major contribution toward a solution (see, for example, Sancisi, this volume).

Can observations of galaxy dynamics at scales larger than a kpc, where the simulations do have predictive power and baryons may be unimportant, help resolve the issue? The answer to this is yes and no. CDM makes a robust prediction that the density of matter should drop off as $`r^3`$ at large radii in galaxies. However, finding such a drop-off is not so much a triumph for CDM, as it is a triumph for gravity. The $`r^3`$ behavior of dark matter at large scales is simply the behaviour of *any* pressure-less medium under the influence of gravity. The success of large-scale structure simulations has shown that at large scales this is exactly how dark matter behaves. An $`r^3`$ drop-off does *not* tell us how dark matter behaves at small scales and large densities. Maybe the observed dark matter cores are telling us that dark matter has pressure at small scales. Maybe dark matter is not cold at these scales. Maybe they tell us something unexpected. The centers of galaxies are the only places where we can study dark matter under these conditions. It would thus be unwise to ignore the conclusions forced upon us by the data.

## 5. Conclusions

* The available data overwhelmingly prefer soft cores.
* There is a large range in inner slopes. Observationally there is no evidence for a “universal profile”.
* Systematic effects play no significant rôle.
* Observations probe a regime where simulations have no predictive power (yet).
* Crucial (baryon) physics are still missing from the simulations.

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