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# Pseudogap and spin fluctuations in the normal state of electron-doped cuprates

## Energy dispersion curves

One of the most striking features of ARPES results in optimally e-doped cuprates is the disappearance of $`\omega =0`$ excitations near the intersection of the non-interacting Fermi surface with the AFM zone boundary. These pseudogaped points in the Brillouin zone are called hot spots. Band structure parameters that are input in the calculation lead to intersection of the Fermi surface with the AFM zone boundary. Throughout the paper, we present results for $`t^{}=0.175t`$ and $`t^{\prime \prime }=0.05t`$, but very similar results are obtained for another choice of parameters Markiewicz:2003  $`t^{}=0.275t`$ and $`t^{\prime \prime }=0.0`$ NoteAccuracy . There are no phenomenological parameters, such as mode coupling constants or additional renormalizations of $`U`$, as can occur in other theories. For actual comparisons with experiment, we take $`t=350`$ meV Kim:1998  since this allows us to find agreement with the experimentally observed overall ARPES dispersion.

We present in Fig. 1 the single-particle spectral weight for two fillings, $`n=1.15`$ and $`1.10`$. Here, $`A(\stackrel{}{k},\omega )`$ is multiplied by the Fermi-Dirac distribution function $`f(\omega )`$ to allow direct comparison with experiment on Nd2-xCexCuO4 $`(n=1+x)`$ Armitage:2001 ; Armitage:2002 . One should also recall that experimental data contain a background at large binding energy whose origin is most probably extrinsic Kaminski:2003 . The results that we present in the next two figures, Figs. 1 and 2(a-b), are at temperature $`T=t/20`$ ($`200`$ K) that is high compared with phase transitions Mang:2003  but that is below the pseudogap temperature $`T^{}`$. We have verified that they remain essentially unchanged NoteTemperatureEffect  as $`T`$ is decreased towards the range where experiments have been performed Armitage:2001 ; Armitage:2002 .

Our results for $`15\%`$ doping (Fig. 1(a)) are in remarkable agreement with ARPES data on reduced e-doped cuprates Armitage:2001 ; Armitage:2002  when we use $`U=5.75t`$. In ARPES, superconductivity leads only to a $`2`$ meV shift of the leading edge Armitage:2001  so it would not be observable on the scale of Fig. 1. We see that $`A_<(\stackrel{}{k}_F,\omega )`$ is peaked near $`(\pi ,0)`$ and $`(\pi /2,\pi /2)`$ and is pseudogaped at hot spots. Smaller values of $`U`$ can be below the critical $`U_c`$ necessary for spin fluctuations to build up in the presence of frustrating $`t^{}`$ and $`t^{\prime \prime }.`$ At $`U=5.25t`$, for instance, sharp quasiparticle peaks appear everywhere along the Fermi surface (not shown here). For larger $`U,`$ the spectral weight $`A_<(\stackrel{}{k}_F,\omega )`$ is strongly suppressed near $`(\pi /2,\pi /2)`$ because scattering by spin fluctuations is stronger and extends over a broader region in $`𝐤`$ space Kyung:2002 . For $`10\%`$ e-doped cuprates, on the other hand, the best fit to experiments is found for $`U=6.25t`$ (Fig. 1(b)), not for $`U=5.75t`$. At $`U=6.25t`$ the weight $`A_<(\stackrel{}{k}_F,\omega )`$ near $`(\pi /2,\pi /2)`$ is shifted away from the Fermi energy (pseudogap), in good agreement with the experimental results Armitage:2002 , while at $`U=5.75t`$ (not shown here), a pseudogap would not appear near $`(\pi /2,\pi /2)`$ NoteAlternateFit . An increase of $`U`$ with decreasing doping is also expected from the fact that $`U=6.25t`$ is not large enough to produce the observed Uchida:1989  Mott gap at half-filling. Our calculated $`A_<(\stackrel{}{k},\omega )`$ along some selected directions also agrees well with ARPES data Armitage:2001 . Along $`(0,0)(\pi ,\pi )`$ (Fig. 1(c)) a sharp peak approaches the Fermi energy near $`\stackrel{}{k}_F`$, while along $`(0.65\pi ,0)(0.65\pi ,\pi )`$ (Fig. 1(d)) the peak does not go through the Fermi energy and seems to bounce back near $`\stackrel{}{k}_F`$. The peak position where bouncing occurs may be used to obtain a rough estimate of pseudogap size $`\mathrm{\Delta }_{PG}`$. For $`15\%`$ and $`10\%`$ dopings we find about $`0.1`$ and $`0.3`$ eV, respectively.

Calculated Fermi surface plots $`A_<(\stackrel{}{k},0)`$ are obtained by integrating $`A(\stackrel{}{k},\omega )f(\omega )`$ in a window $`(0.2t,0.1t)`$, comparable to that of experiment Armitage:2002 . The overall features are not sensitive to this choice for the parameters used here. For $`10\%`$ doping (Fig. 2(a)), strong AFM fluctuations cause the suppression of spectral weight not only at hot spots, but also along a large segment of the Fermi surface near $`(\pi /2,\pi /2)`$. As a consequence, at $`10\%`$ doping the Fermi surface plot looks as if it was composed of pockets near $`(\pi ,0)`$. As shown in Fig. 2(b), for $`15\%`$ doping the spectral weight at $`\omega =0`$ is strongly suppressed by AFM fluctuations only at hot spots. All these results are observed in ARPES data Armitage:2001 ; Armitage:2002  for e-doped cuprates. These features follow from $`\stackrel{}{k}`$ dependent scattering rates due to AFM fluctuations.

## Pseudogap temperature and quantum critical point

Within TPSC, it has been predicted analytically that the pseudogap in the spectral function occurs at $`T^{}`$ when points of the two-dimensional Fermi surface can be connected by the AFM wave vector v97  and when $`\xi `$ begins to exceed $`\xi _{th}=\mathrm{}v_F/\pi k_BT`$ at these points v97 ; vt97 ; malkpvt00 . The pseudogap is a precursor of the long-range AFM state in two dimensions. Decreasing $`T`$ below $`T^{}`$ increases $`\xi `$ beyond $`\xi _{th}`$ and does not produce large changes in the spectra NoteTemperatureEffect . In our calculations, the AFM-induced $`T^{}`$ ends at the same value of doping as the QCP where $`T=0`$ two-dimensional antiferromagnetism disappears. For $`x`$ below the QCP, the $`T=0`$ magnetic order can be commensurate or incommensurate although at $`T^{}`$ the fluctuations are commensurate. The two-dimensional QCP, which may be masked by a superconducting Kosterlitz-Thouless transition Note\_KT  or by three-dimensional ordered phases, is near $`18\%`$, much smaller than the naive percolation threshold Mang:2003 . At the QCP we find $`\omega /T`$ scaling in the self-energy and $`\xi T^{1/z}`$ with dynamical exponent $`z=2`$. This asymptotically implies $`\xi <\xi _{th}`$ and hence no pseudogap at the QCP. Fig. 2(c) illustrates our prediction that hot spots in $`A_<(\stackrel{}{k},0)`$ disappear beyond the QCP even at very low temperature. We are also predicting that the pseudogap observed in ARPES energy distribution curves at low temperature should persist almost unchanged up to the $`T^{}`$ indicated by the filled circles in Fig. 3. As temperature increases above $`T^{}`$, the pseudogap in energy distribution curves begins to disappear and red segments in Fig. 2 will enlarge gradually until one recovers a continuous Fermi surface at around $`2T^{}`$.

The empty circles in Fig. 3 are the observed pseudogap temperatures $`T^{}`$ extracted from optical conductivity data by Onose *et al.* Onose:2001 . This $`T^{}`$ follows closely the $`T^{}`$ that we predict for ARPES and scales with the observed $`T_N`$ curve (approximately two times larger) supporting the AFM fluctuation origin of the pseudogap in the normal state of e-doped cuprates. Onose *et al.* Onose:2001  found that $`\mathrm{\Delta }_{PG}`$ and $`T^{}`$ satisfy the relation $`\mathrm{\Delta }_{PG}10k_BT^{}`$. Our estimation of the ratio of $`\mathrm{\Delta }_{PG}`$ to $`T^{}`$ leads to $`10`$ and $`7.5`$ for $`10\%`$ and $`15\%`$ dopings, respectively, in rough agreement with the above experiment. Note that $`T^{}`$ is considerably decreased compared with the mean-field $`T_N`$ by both Kanomori screening and thermal fluctuations, two effects taken into account by TPSC.

## Antiferromagnetic correlation length

To demonstrate convincingly that our picture is consistent, we need to show that our results also agree with the experimentally observed AFM $`\xi `$. Mang et al. Mang:2003  and Matsuda et al. Matsuda:1992  have obtained neutron scattering results for $`\xi (T)`$ at various dopings for oxygenated samples of Nd2-xCexCuO4. They find an exponential dependence of $`\xi (T)`$ on inverse temperature. This is illustrated on an Arrhenius plot in Fig. 4 along with our calculated $`\xi (T)`$. Analytical results for TPSC vct94  indeed show that the pseudogap occurs in the renormalized classical regime where the characteristic spin fluctuation energy is less than the thermal energy and where $`\xi (T)\mathrm{exp}(C/T)`$ with $`C`$ being generally a weakly temperature dependent constant. The temperature at which $`A_<(\stackrel{}{k},\omega )`$ has been calculated, $`T=t/20`$ denoted by an arrow in Fig. 4, is still in the exponential regime. The value of $`\xi (T)`$ at that temperature for optimal doping is $`20`$ to $`30`$ lattice constants (long but finite). For $`10\%`$ doping (not shown here), the calculated $`\xi (T)`$ is also in good agreement at high temperatures but the agreement becomes less satisfactory at low temperatures since the quantitative details of TPSC become less accurate for very large $`\xi `$. Also, one should allow for some small uncertainty in the doping Mang:2003  or in the parameters of the Hubbard model because neutron experiments were performed on oxygenated (as grown) samples while ARPES was done on reduced ones Note-Oxygen . We predict that dynamic neutron scattering will find overdamped spin fluctuations as we enter the pseudogap regime and that the characteristic spin fluctuation energy will be smaller than $`k_BT`$ whenever a pseudogap is present. Equality will occur well above $`T^{}`$.

## Long-range order

In the extended TPSC approach Kyung:2002  AFM fluctuations can both help and hinder $`d`$-wave superconductivity, depending on the strength of the pseudogap. For the case at hand, a finite $`T_c`$ appears below $`18\%`$ doping, and increases with decreasing doping. We cannot study at this point the effect of the appearance of long-range Néel order on superconductivity but the estimated value of $`T_c`$ near optimal doping is roughly the experimental result Armitage:2001 ; Blumberg:2002 . By adding hopping $`t_z=0.03t`$ in the third direction, we also find a Néel temperature that is in fair agreement with the experimental data by Mang et al. Mang:2003  for $`x0.14`$.

In contrast to e-doped cuprates, in h-doped systems a pseudogap opens up near $`(\pi ,0)`$ while spectral weight persists near $`(\pi /2,\pi /2)`$. TPSC can also qualitatively reproduce this result but the AFM correlation length in this case disagrees with experiment. A different short range mechanism can come into play in the strong coupling limit more appropriate for h-doped cuprates Senechal:2003 .

In conclusion, we have shown that ARPES spectra Armitage:2001 ; Armitage:2002  and the antiferromagnetic correlation length obtained by neutron scattering Mang:2003 ; Matsuda:1992  in e-doped cuprates can all be theoretically explained in detail within the Hubbard model in the weak to intermediate coupling regime. We have made several predictions for future experiments. The physical picture of the normal state that emerges is that of electrons on a planar lattice scattering off quasi-static antiferromagnetic fluctuations. These have large phase space in two dimensions so that quasiparticles in regions of the Fermi surface that can be connected by the antiferromagnetic wave vector do not survive scattering by these low-energy bosons Vilk:1995 ; vt97 ; v97 . The electron-doped cuprates appear to be the first high-temperature superconductors whose normal state lends itself to such a detailed theoretical description.

We acknowledge useful discussions with N.P. Armitage, P. Fournier, M. Greven, R.S. Markiewicz, Y. Onose, M. Rice, D. Sénéchal and L. Taillefer. The present work was supported by NSERC Canada, FQRNT Québec, CIAR and the Tier I Canada Research Chair Program (A.-M.S.T.). A.-M.S.T. acknowledges the hospitality of Université de Provence and of Yale University where part of this work was performed and, in the latter case, supported under NSF Grant-0342157.


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# A family of filters to search for frequency dependent gravitational wave stochastic backgrounds

## 1 Introduction

Gravitational wave (GW) stochastic backgrounds represent one of the classes of signals that could be detected by Earth-based laser interferometers. Stringent upper-limits and/or detection will provide new insights into the evolution of the Universe at early cosmic times and high energy and, possibly, information about large populations of faint unresolved astrophysical sources at low-to-moderate redshift (see e.g.  and references therein for a recent review). The energy and spectral content of a stochastic background of gravitational waves are encoded in its spectrum $`\mathrm{\Omega }(f)(1/\rho _\mathrm{c})(d\rho (f)/d\mathrm{ln}f)`$, where $`\rho (f)`$ is the energy density in GWs and $`\rho _\mathrm{c}`$ is the total energy density to close the Universe today. The current analysis of the data from Earth-based laser interferometers is restricted to stochastic signals whose spectrum is constant over the observational window, i.e. $`\mathrm{\Omega }(f)=`$ const. However, some theoretical models suggest that a wide class of stochastic backgrounds are actually described by a frequency dependent spectrum, peaked at some characteristic frequency (that depends on the model parameters), with $`\mathrm{\Omega }(f)`$ following roughly a ”broken power-law” behaviour; this is true both for cosmological backgrounds and astrophysical foregrounds (see for instance ). In the near future it is therefore important to generalise the analysis of the data for this class of signals.

In this paper we evaluate whether the use of templates corresponding to a broken power-law spectrum $`\mathrm{\Omega }(f)`$ is suitable to search for stochastic backgrounds characterised by a fairly general frequency dependent spectrum. In particular, for this class of templates we investigate the fitting factor and estimate the related computational costs.

## 2 Filter family and fitting factor

We consider a family of filters corresponding to a class of broken power-law spectra described by 3 parameters: a ”knee” frequency $`f_s`$ and two slopes $`a`$ and $`b`$. We choose the following functional form for the spectrum

$`\mathrm{\Omega }_{\mathrm{BPL}}(f;𝝀)`$ $`=`$ $`\mathrm{\Omega }_0\left[A_{}\left({\displaystyle \frac{f}{f_s}}\right)^a+A_+\left({\displaystyle \frac{f}{f_s}}\right)^b\right],`$ (1)
where $`\mathrm{\Omega }_0`$ is simply a normalisation factor and does not represent a search parameter and the functions $`A_\pm `$ are step functions.

The real signal will most unlikely match exactly the functional form (1), and we need to explore the Fitting Factor (FF)  of the template family (1). Lacking any solid prediction about the expected signals, we have computed the FF of broken power-law templates for a broad class of spectra $`\mathrm{\Omega }(f)`$. We have considered a Gaussian-shaped spectrum, described by the two free parameters $`f_\mathrm{G}`$ and $`\mathrm{\Delta }f_\mathrm{G}`$, a Lorenzian-shaped spectrum, described by the two free parameters $`f_\mathrm{L}`$ and $`\mathrm{\Delta }f_\mathrm{L}`$, and a broken power-law spectrum modulated by an oscillatory term, whose free parameters are, beside $`(a,b,f_s)`$, the amplitude $`A_{\mathrm{osc}}`$ and the frequency $`f_{\mathrm{osc}}`$. The corresponding spectra read

$`\mathrm{\Omega }_G(f;𝝀)`$ $`=`$ $`\mathrm{\Omega }_0\mathrm{exp}\left[{\displaystyle \frac{(ff_\mathrm{G})^2}{2(\mathrm{\Delta }f_\mathrm{G})^2}}\right]`$ (2)
$`\mathrm{\Omega }_L(f;𝝀)`$ $`=`$ $`\mathrm{\Omega }_0\left[1+{\displaystyle \frac{(ff_\mathrm{L})^2}{(\mathrm{\Delta }f_\mathrm{L})^2}}\right]^1`$ (3)
$`\mathrm{\Omega }_{\mathrm{osc}}(f;𝝀)`$ $`=`$ $`\mathrm{\Omega }_{\mathrm{BPL}}(f;𝝀)\times \left[1+A_{\mathrm{osc}}\mathrm{cos}\left(2\pi {\displaystyle \frac{f}{f_{\mathrm{osc}}}}\right)\right]`$ (4)
The above functional forms $`\mathrm{\Omega }_\mathrm{G}(f)`$, $`\mathrm{\Omega }_\mathrm{L}(f)`$ and $`\mathrm{\Omega }_{\mathrm{osc}}(f)`$ capture the behaviour of the spectra that characterise a wide class of cosmological and astrophysical models (see e.g. ).

We have computed the fitting factor of the templates $`\mathrm{\Omega }_{\mathrm{BPL}}(f)`$, Eq. (1), for $`\mathrm{\Omega }_\mathrm{G}(f)`$, $`\mathrm{\Omega }_\mathrm{L}(f)`$ and $`\mathrm{\Omega }_{\mathrm{osc}}(f)`$. The results are summarised in Figure 1. It is clear that by suitably choosing the parameter space for the slopes $`a`$ and $`b`$ one can detect essentially any spectrum characterised by a Gaussian/Lorenzian shape. Even if the real signal shows fairly strong and rapid oscillations superimposed to the general power-law behaviour, the templates $`\mathrm{\Omega }_{\mathrm{BPL}}(f)`$ can still have a fitting factor greater than $`0.97\%`$, except in extreme cases. The main outcome of this analysis is therefore that power-law templates are indeed suitable for searching for fairly general frequency dependent stochastic backgrounds.

## 3 Number of filters

We can now address the computational requirements to set up a search using the templates $`\mathrm{\Omega }_{\mathrm{BPL}}(f)`$. In order to compute the total number of filters we have extended the geometrical formalism developed in  to the case of stochastic backgrounds. The basic idea is the following: the signal is a vector in the vector space of the data and the $`N`$-parameter family of templates traces out an $`N`$-dimensional template manifold. The parameters themselves are coordinates on this manifold, and one can introduce a $`N\times N`$ non-flat metric $`\gamma _{jk}`$ which is related to the fractional loss in the signal-to-noise ratio when there is a mismatch of parameters between the signal and the filter. The spacing of the grid of filters is determined by the fractional loss due to the maximum tolerable mismatch $`\mu `$, which fixes the grid spacing of the filters in the parameter space $`𝒫`$. For a a hyper-rectangular mesh (which does not represent necessarily the most efficient tiling of the parameter space) the number of filters $`𝒩`$ is given by

$$𝒩=\left[\frac{1}{2}\sqrt{\frac{N}{\mu }}\right]^N_𝒫d^N\lambda \sqrt{det\gamma _{jk}};$$
(5)
In particular, by adopting a detection strategy based upon the cross correlation statistics , for a stochastic signal characterised by the spectrum (1) the metric $`\gamma _{jk}`$ is represented by a $`3\times 3`$ symmetric matrix whose components depend on the following inner product (involving the optimal filter $`Q`$) and its $`1^{st}`$ and $`2^{nd}`$ derivatives with respect to the slopes $`(a,b)`$ and to the “knee” frequency $`f_s`$ (a more detailed derivation can be found in )

$$Q,Q=_{f_{min}}^{f_{max}}𝑑f\frac{\gamma ^2(f)\mathrm{\Omega }_{\mathrm{BPL}}^2(f;𝝀)}{f^6S_1(f)S_2(f)}$$
(6)
where $`(f_{min},f_{max})`$ are the low-frequency and high-frequency cut-off of the interferometer band (chosen to be $`40`$Hz and $`1`$kHz respectively), $`S_{1,2}`$ are the noise spectral densities of the detectors and $`\gamma `$ is the overlap reduction function.

We have applied this formalism to stochastic backgrounds whose spectrum is given by (1) and we have computed $`𝒩`$ for $`N=3`$ and $`\mu =0.03`$ (a $`3\%`$ maximum tolerable mismatch) for the case of cross-correlations between the Livingston and Hanford LIGO interferometers operating at the designed sensitivity over $`10^7`$ sec of integration time. Figure 2 summarises the results. In particular, we have considered both the more likely case of broken power law spectra with a peak in the sensitive region of the detector frequency band - e.g. due to a phase transition in the Early Universe -(dash-dot line) and the case when also spectra with a “valley” are taken into account (solid line). It is clear that for a 3-dimensional search over the parameter space $`40\mathrm{Hz}f_s1\mathrm{kHz}`$ and $`10a,b10`$ \- which essentially covers the relevant parameter space (see previous section)- the total number of filters that are required for a 3% mismatch is $`\stackrel{<}{}500`$. This represents a modest number of filters, and the search does not pose any significant challenge as far as computational time is concerned.

## 4 Conclusions

We have considered a family of templates characterised by a broken power-law spectrum to search for fairly general classes of frequency-dependent gravitational wave stochastic backgrounds. We have shown that templates corresponding to broken-power law spectra have the necessary fitting-factor (i.e. greater than $`97\%`$) for a wide class of models and that the total number of filters required to carry out a search using the data from first generation laser interferometer is sufficiently small not to produce a large computational burden.

## References


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# Coherence, incoherence and scaling along the 𝒄 axis of YBa2Cu3O6+x

## I Introduction

The cuprate-based high-temperature superconductors all share the common feature that the superconductivity is thought to originate within the highly-conducting copper-oxygen planes. The conductivity perpendicular to the planes along the c axis is much poorer and is in fact activated in many cuprates; the resulting transport is due to hopping along this direction and the large anisotropy in the resistivity results in the two-dimensional (2D) nature of these systems.Cooper and Gray (1994) The importance of the 2D character of these materials as a necessary prerequisite for superconductivity has been discussed,Anderson (198) and it has recently been suggested that upon entering the superconducting state a dimensional crossover from two to three dimensions occurs.Valla et al. (2002); Menzel et al. (2002) Transport measurements on a number of cuprate systems suggest that such a dimensional crossover may occur in the normal state in response to carrier doping in the copper-oxygen planes.Ito et al. (1991); Nakamura and Uchida (1993); Kao et al. (1993); Hussey et al. (1997); sch ; Schneider and Keller (2004) A convenient system to examine is YBa2Cu3O6+x (YBCO), where the oxygen doping determines not only the in-plane carrier concentration, but also the nature of the c-axis transport. This material is one of the most thoroughly studied, and there have been numerous reports of the response of the physical properties to changes in oxygen doping, including transportIto et al. (1991); Takenaka et al. (1994) and optical techniques,Cooper et al. (1993); Homes et al. (1993a, 1995a, 1995b, 1998); Schützmann et al. (1994, 1995); Tajima et al. (1997) to name but a few.

In YBCO oxygen dopings below the optimal value $`(x=0.95)`$ for the critical temperature $`T_c`$, the dc resistivity along the c axis is $`\rho _cT^\alpha `$, where $`\alpha 1`$, indicative of activated behavior. In these underdoped materials, the anisotropy between the a-b planes and the c axis, as gauged by the resistivity, is quite large: $`\rho _c/\rho _a65`$ at room temperature, and increases rapidly with decreasing temperature to $`\rho _c/\rho _a3000`$ ($`x0.70`$) just above $`T_c`$ (Ref. Takenaka et al., 1994). For these reasons, transport along the c axis in the normal state in the underdoped materials is governed by hopping and is considered to be incoherent; below $`T_c`$ superconductivity normal to the planes is thought to involve Josephson coupling.Shibauchi et al. (1994); Basov et al. (1994); Radtke and Levin (1995) However, as the material becomes nearly stoichiometric, or “overdoped” ($`x0.99`$), the c-axis properties change dramatically. Unlike in the underdoped systems, the resistivity rises linearly with $`T`$, although with a large, temperature-independent component. Furthermore, $`\rho _c/\rho _a30`$ at room temperature, and is nearly temperature independent in the normal state,Takenaka et al. (1994) characteristic of an anisotropic three-dimensional (3D) metal. This behavior is even more pronounced in the Ca-doped material.Bernhard et al. (1999) In addition, the anisotropic resistivity of the double-chain material YBa2Cu4O8 also suggests an incoherent-to-coherent crossover in the out-of-plane behavior.Hussey et al. (1997) This suggests that transport along the c-axis of YBCO is becoming more coherent at high oxygen dopings, and that a crossover from 2D to 3D behavior may occur; this could have important consequences for the nature of the superconductivity.

In this work we examine the optical properties along the c axis of YBa2Cu3O6+x for a wide range of oxygen dopings in the normal and superconducting states. The normal-state transport suggests that a dimensional crossover may occur in the overdoped YBCO samples. The strength of the condensate along the c axis is consistent with the Josephson coupling between the planes. However, because the Josephson effect may be observed for both coherent and incoherent transport along the c axis (tunnel and non-tunnel junctions), the condensate does not necessarily favor incoherent transport in the overdoped material, where the normal-state properties suggest the system is tending towards coherent behavior.

## II Experiment

Large, twinned single crystals of YBCO were grown by a flux method in yttria-stabilized zirconia cruciblesLiang et al. (1992) and subsequently reannealed to a variety of oxygen contents from $`x=0.500.99`$. The $`T_c`$’s are sharply defined and vary over a large range, from a low of $`T_c=53`$K in the most underdoped material ($`x=0.50`$) to a maximum of $`T_c=93.2`$K in the optimally doped material ($`x=0.95`$). In the most overdoped sample ($`x0.99`$), $`T_c`$ is suppressed somewhat to $`T_c90`$K. The reflectance polarized along the c axis was measured over a wide frequency range and at a variety of temperatures using an overfilling technique.Homes et al. (1993b) The real part of the optical conductivity $`\sigma _1(\omega )`$ was determined from a Kramers-Kronig analysis of the reflectance.

## III Results and Discussion

### III.1 Normal State

The optical properties along the c axis have been thoroughly investigated by us and others,Cooper et al. (1993); Homes et al. (1993a, 1995a, 1998); Schützmann et al. (1994, 1995); Tajima et al. (1997) and will be discussed only briefly. The optical conductivity of YBCO is shown along the c axis in Fig. 1 for $`TT_c`$ at variety of oxygen dopings. In the overdoped regime the conductivity has a metallic temperature and frequency dependence. However, with decreasing doping a pseudogap develops, and a non-metallic activated response is observed. A convenient connection between the optical properties and transport is that $`\sigma _{dc}\sigma _1(\omega 0)`$ as indicated in the plot and listed in Table I (for $`TT_c`$). The extrapolated values for the resistivity $`\rho _{dc}`$ along the c axis are shown in Fig. 2 for a variety of oxygen dopings at room temperature and $`TT_c`$. At room temperature the resistivity increases exponentially with decreasing doping, $`\rho _c\rho _0e^{ax}`$, throughout the entire doping range. At low temperature the resistivity is observed to increase with decreasing temperature for $`x0.85`$, in agreement with the activated response observed in transport; once again the resistivity is varying exponentially with doping. However, for $`x0.9`$ the resistivity decreases dramatically with increasing doping and no longer follows the simple exponential relation. In addition, the temperature response of the resistivity is now “metallic”, particularly so for the overdoped sample.Ito et al. (1991) This change in behavior also occurs close to the Mott maximum value for metallic behavior (ML), estimated to be $`\rho _c10`$ m$`\mathrm{\Omega }`$cm in these materials.Mott and Davis (1971) The overdoped material is clearly the most metallic, and displays a Drude-like conductivity, an important result that was noted in earlier studies.Schützmann et al. (1994) The Drude model for the dielectric function describes the properties of a simple metal quite well, $`\stackrel{~}{ϵ}(\omega )=ϵ_{\mathrm{}}\omega _p^2/[\omega (\omega +i\mathrm{\Gamma })]`$, where $`\omega _p`$ is the classical plasma frequency, $`\mathrm{\Gamma }=1/\tau `$ is the scattering rate, and $`ϵ_{\mathrm{}}`$ is a high-frequency contribution. The Drude conductivity is $`\sigma _1(\omega )=\sigma _{dc}/(1+\omega ^2\tau ^2)`$, which has the form of a Lorentzian centered at zero frequency with a width at half-maximum of $`1/\tau `$. For $`TT_c`$, the optical conductivity of the overdoped system shown in Fig. 1 does have a Drude-like frequency response, $`\sigma _1(\omega )1/\omega ^2`$. In addition $`\sigma _{dc}\sigma _1(\omega 0)450\mathrm{\Omega }^1\mathrm{cm}^1`$ for $`TT_c`$ is well above the Mott minimum value for metallic conductivity of $`100`$ $`\mathrm{\Omega }^1\mathrm{cm}^1`$ in these materials.

Previous investigations of overdoped systems resulted in large values for both the plasma frequency $`\omega _{p,c}`$ ($`4000`$cm-1) and the scattering rate $`1/\tau _c`$ ($`1000\mathrm{cm}^1`$).Cooper et al. (1993); Schützmann et al. (1994) A principal objection to coherent transport along the c axis has been the large values for $`1/\tau _c`$ which lead to mean free paths that are substantially less than a lattice spacing.Cooper and Gray (1994) If the c-axis conductivity is modeled using a two-component approach (Drude component to model free carriers, plus Lorentzian oscillators to represent bound excitations), then it is possible to estimate the c-axis plasma frequency and scattering rate. This approach yields values of $`\omega _{p,c}3200`$cm-1 and $`1/\tau _c380`$cm-1 at 100 K, smaller than previously-observed values.mir  These results may be compared to the values in the copper-oxygen planes along the a axis for the overdoped materialroo  of $`\omega _{p,a}\mathrm{10\hspace{0.17em}000}\mathrm{cm}^1`$ and $`1/\tau _a120\mathrm{cm}^1`$. The resistivity anisotropy is then expected to be $`\rho _c/\rho _a=(\omega _{p,a}^2\tau _a)/(\omega _{p,c}^2\tau _c)30`$, where $`\omega _{p,a}^2/\omega _{p,c}^210`$, which is in good agreement with band-structure estimates.Allen et al. (1988) Furthermore, taking of $`v_F=7\times 10^6`$cm/s gives a mean free path along the c axis ($`l_c=v_F\tau _c`$) of $`l_c60`$Å, which is more than five times the size of the unit cell, suggesting the possibility of coherent (Bloch-Boltzmann) transport in the overdoped material for $`TT_c`$ (Ref. Schützmann et al., 1994). The increasingly coherent transport along the c axis has also been discussed in relation to the strength of the inelastic scattering in the copper-oxygen planes.Dordevic et al. (2002)

### III.2 Superconducting State

In YBCO the onset of superconductivity is accompanied by the dramatic formation of a plasma edge in the reflectance along the c axis for all the oxygen dopings studied.Homes et al. (1993a, 1995a) In the copper-oxide superconductors, the order parameter is thought to originate within the planes, with bulk superconductivity achieved through coherent pair tunneling between the planes occurring from the Josephson effect.Abrikosov (1998) In such a case the c-axis penetration depth $`\lambda _c`$ is determined by the Josephson current density $`J_c`$ and is $`\lambda _c^2=\mathrm{}c^2/8\pi ^2deJ_c1/dJ_c`$, where $`d`$ is the separation between the planes.Bulaevskii (1973); Lawrence and Doniach (1971) In the BCS theory, $`J_c`$ is related to the energy gap $`\mathrm{\Delta }(T)`$ and the tunneling resistance per unit area in the normal state $`R_n`$ byAmbegaokar and Baratoff (1963)

$$J_c=\frac{\pi \mathrm{\Delta }(T)}{2eR_n}\mathrm{tanh}\left[\frac{\mathrm{\Delta }(T)}{2k_BT}\right].$$
(1)
Adopting the BCS isotropic s-wave gap weak-coupling value of $`\mathrm{\Delta }(TT_c)1.76k_BT_c`$ and assuming that $`R_n=\rho _{dc}d`$, then $`J_cT_c/R_n`$ at low temperature, and $`1/\lambda _c^2\sigma _{dc}T_c`$, where $`\sigma _{dc}`$ is the extrapolated dc conductivity along the c axis in the normal state $`(TT_c)`$.Shibauchi et al. (1994); Basov et al. (1994) From $`1/\lambda =2\pi \omega _{ps}`$, the strength of the condensate is $`\rho _s\omega _{ps}^2`$, yielding

$$\rho _{s,c}65\sigma _{dc}T_c,$$
(2)
where the right and left hand side of the expression have units of cm-2. We note that several other workers have arrived at a similar relationship based on different assumptions.Smith and Ambegaokar (1992); Chakravarty et al. (1993a) If the clean limit is assumed (all the normal-state carriers collapse into the condensate), then for $`TT_c`$ the response of the dielectric function is purely real, $`\stackrel{~}{ϵ}(\omega )ϵ_1(\omega )=ϵ_{\mathrm{}}\omega _{ps}^2/\omega ^2`$, so that the plasma frequency of the condensate is $`\omega _{ps,c}^2=\omega ^2ϵ_{1,c}(\omega )`$ in the limit of $`\omega 0`$. The frequency dependence of $`\sqrt{\omega ^2ϵ_{1,c}(\omega )}`$ is shown in Fig. 3 for a variety of oxygen dopings for $`TT_c`$. The low-frequency extrapolations employed in the Kramers-Kronig analysis of the reflectance (typically below $`40\mathrm{cm}^1`$) are included to allow the $`\omega 0`$ values to be determined more easily. The estimate of $`\omega _{ps,c}`$ assumes that the response of $`ϵ_{1,c}(\omega )`$ at low frequency is dominated by the superconducting condensate. The overdoped material is known to have a large amount of low-frequency residual conductivity for $`TT_c`$, which may lead to an overestimate of $`\omega _{ps,c}`$. However, one of us (SVD) has developed a self-consistent techniqueDordevic et al. (2002) whereby $`ϵ_{2,c}(\omega )`$ may be used to calculate corrections to $`ϵ_{1,c}(\omega )`$ and subsequently allow an accurate determination of the value of $`\omega _{ps,c}`$. The corrections are typically small (less than a few %); the values for $`\omega _{ps,c}`$ are listed in Table I, and are in good agreement with values recently obtained from zero-field ESR studies.Pereg-Barnea et al. (2004)

The optically-determined values for the superfluid density $`\rho _{s,c}`$ versus $`\sigma _{dc}T_c`$ for YBCO are shown in the log-log plot in Fig. 4. In addition, the c-axis results for YBa2Cu4O8 (Ref. Basov et al., 1994), Tl2Ba2CuO6+δ (Ref. Basov et al., 1999), HgBa2CuO4+δ (Ref. Homes et al., 2004), and La2-xSrxCuO4 (Ref. Homes et al., 2004) are also shown. All the points fall on a line approximated by the scaling relation $`\rho _{s,c}35\sigma _{dc}T_c`$, which is close to the result from Josephson coupling.Homes et al. (2004) In the log-log representation of Fig. 4, the numerical constant in the scaling relation is the offset of the line. The line may be shifted by assuming different ratios between $`2\mathrm{\Delta }`$ and $`k_BT_c`$; the initial value of $`65`$ was based on the weak-coupling value of $`2\mathrm{\Delta }/k_BT_c3.5`$, while the observed value of $`35`$ implies a smaller ratio $`2\mathrm{\Delta }/k_BT_c2`$. Previous studies along the c axis of the cuprate materials considered the dependence of $`\rho _{s,c}`$ with $`\sigma _{dc}`$ (Ref. Dordevic et al., 2002); underdoped materials followed this scaling behavior reasonably well, but deviations were observed for optimal and overdoped materials. It is surprising that the Josephson coupling result describes the scaling behavior along the c axis as well as it does given the assumption of a BCS s-wave isotropic energy gap, when there is strong evidence to suggest that the energy gap in copper-oxygen planes of YBCO is d-wave in nature and contains nodes.Hardy et al. (1993); Ding et al. (1996) A possible explanation may be that the c axis properties are particularly sensitive to the zone boundary $`(\pi ,0),(0,\pi )`$ part of the Fermi surface where the superconducting gap is observed to open at $`T_c`$ in optimally-doped materials.Chakravarty et al. (1993b); Xiang and Wheatley (1996); van der Marel (1999); Ioffe and Millis (1999); Bernhard et al. (1999); Basov et al. (2001) In this case the d-wave nature of the superconducting gap is not probed and the assumption of an isotropic gap is qualitatively correct, yielding a reasonable agreement between theory and experiment. The Josephson result might have been expected for the underdoped materials where the transport along the c axis was activated and considered incoherent. However, it is less obvious for the optimally and overdoped systems; the overdoped material in particular gave indications of anisotropic 3D normal-state transport, and as such some deviation from this behavior might have been expected. Thus, it would be tempting to assume that the observed scaling $`\rho _{s,c}\sigma _{dc}T_c`$ along the c axis justifies the view that the coupling between the planes is always incoherent. However, it is important to note that both tunnel junctions (SIS) in the case considered here, as well as non-tunnel junctions (SNS) can show the Josephson effect with a nearly identical Josephson current.Kulik and Omel’yanchuk (1975); Likharev (1979); Golubov et al. (2004) Consequently, the qualitative agreement with Josephson coupling in the optimally-doped and overdoped materials does not necessarily imply that the normal-state transport is incoherent; that determination must be made from the normal-state transport.

## IV Conclusions

The optical and transport properties in the normal state of YBCO suggest that the material is showing signs of anisotropic 3D metallic transport at high oxygen dopings for $`TT_c`$. A scaling relation $`\rho _{s,c}35\sigma _{dc}T_c`$ is observed along the c axis, in agreement with the result expected from Josephson coupling in the BCS weak limit case. However, the Josephson effect does not necessarily imply incoherent behavior between the copper-oxygen planes, suggesting instead that the transport may indeed be tending towards more coherent behavior in YBCO at higher oxygen dopings.

###### Acknowledgements.

We would like to thank D. N. Basov, S. L. Cooper, V. J. Emery, J. C. Irwin, M. V. Klein, T. Rõõm, M. Strongin, and J. J. Tu for helpful discussions. This work was supported by the Natural Sciences and Engineering Research Council of Canada, the Canadian Institute for Advanced Research, and the Department of Energy under contract number DE-AC02-98CH10886.


text:
# Merging galaxies in the SDSS EDR

## 1 Introduction

Interacting and merging galaxies are among the most fascinating astronomical objects in the Universe. These galaxy systems span a wide range of configurations, from single distant encounters to close encounters which may result in a single merged system. Typical morphologies include bridges between the interacting partners and tidal tails. These structures are usually associated with sites of strong star formation resulting in dense star clusters or even dwarf galaxy sized objects. Additionally, a central star burst might be triggered by tidally induced bars which funnel matter to the galactic center. This coupling between galactic dynamics and star formation processes provides a unique tool for a deeper understanding of galactic evolution.

From a theoretical standpoint, interactions and mergers are considered to be major drivers of galactic evolution, affecting morphological and spectral characteristics, gas-dynamics, high-energy processes, and nuclear activity. A merger sequence for the formation of elliptical galaxies from interacting spirals was first proposed by Toomre (1977) based on numerical simulations. Inclusion of gas dynamics and star formation using Tree-SPH codes is now the state of the art (cf. Mihos & Hernquist 1996) and allows a variety of predictions for the induced star formation and dynamical phenomena to be compared with observations. A review of these processes and of the growing evidence that mergers play a major role in the delayed formation of elliptical and early-type disk galaxies both in the field and in clusters can be found in Schweizer (1999).

Observations of galaxy pairs at intermediate redshifts have revealed a larger number of such systems in the past (Zepf & Koo 1989; Burkey et al. 1994; Carlberg et al. 1994; Yee & Ellingson 1995; Patton et al. 1997; Le Fèvre et al. 2000, but see also Woods, Fahlman, & Richer 1995), confirming that merging plays an important role in galaxy evolution. This is suggested, for example, by the excess of blue star-forming galaxies at intermediate redshifts (Butcher & Oemler, 1984). However, most previous work has been limited to small samples of objects covering a small area on the sky, thus making the statistical analyses less than ideal.

The best known catalogs of interacting and merging pairs of galaxies are, course, those by Vorontsov-Velyaminov (1959; 1977) and Karachentsev (1972), and many interacting and merging pairs can also be found in Arp (1966)’s Atlas of Peculiar Galaxies. The Vorontsov-Velyaminov catalog of interacting galaxies, updated in a web edition111http://www.sai.msu.su/sn/vv/ in 1999 by R. I. Noskova & V. P. Arkhipova of the Sternberg Astronomical Insitute, contains 2014 systems, mostly confined to declinations north of $`45^{}`$, complete for galaxies brighter than $`m_{\mathrm{pg}}=15`$. The Vorontsov-Velyaminov catalog is not restricted to isolated galaxy pairs, but also contains peculiar single galaxies, tight groups, “nests” (Zasov & Arkhipova, 2000), and chains of galaxies.

Karachentsev (1972), on the other hand, searched explicitly for galaxy pairs that were isolated. Using Zwicky et al. (1968)’s Catalogue of Galaxies & Clusters of Galaxies as his source for galaxy positions and magnitudes, he identified 603 isolated pairs north of $`\delta _{1950}=3^{}`$ for galaxies down to $`m_{\mathrm{pg}}=15.7`$. Due to its size, completeness, and relatively unbiased selection, this catalog has been a popular sample for studies of isolated galaxy pairs (Oleak 1976; Stocke, Tifft, & Kaftan-Kassim 1978; Arakelian & Magtesian 1981; Karachentsev 1981; Picchio & Tanzella-Nitti 1985; Sulentic 1989; Keel 1991; Petrov & Mineva 1992; Flin 1993; Sulentic 1992; Keel 1996; Allam 1998; Toledo et al. 1999; Byrd & Valtonen 2001; Teerikorpi 2001; Franco-Balderas et al. 2003; among others).

Other catalogs of galaxy pairs include an extension of the Karachentsev catalog by Reduzzi & Rampazzo (1995), which netted 409 candidate isolated pairs, 214 of which lie in the Southern Hemisphere, and a catalog of 621 southern isolated pairs identified by Soares et al. (1995) using a surface density enhancement method. Both these catalogs were extacted from the The Surface Photometry Catalogue of the ESO-Uppsala Galaxies (Lauberts & Valentijn, 1989), which is a galaxy catalog complete to $`B14.5`$ (Soares et al., 1995). Finally, the advent of large redshift surveys has made it possible to hunt down large, homogeneous samples of galaxy pairs in velocity-space. Important among these are the samples by Barton, Geller, & Kenyon (2000), who found 251 close pairs in the CfA2 Redshift Survey, and by Lambas et al. (2002), who found 1258 pairs in the 100 K public release of the 2dF Galaxy Survey.

Here, we present a catalog of 1479 merging pairs of galaxies extracted from the approximately 462 sq deg of imaging data from the Sloan Digital Sky Survey Early Data Release (SDSS EDR; Stoughton et al. 2002). We provide an overview of the SDSS EDR in § 2, present our selection criteria in § 3, describe the construction of the catalog in § 4, present the catalog itself in § 5, and draw conclusions in § 6.

## 2 The Data

The SDSS is a digital photometric and spectroscopic survey which will, when completed, cover one quarter of the celestial sphere in the Northern Galactic Hemisphere and an additional 225 square degree in the Southern Galactic Hemisphere (York et al., 2000; Eisenstein et al., 2001; Hogg et al., 2001; Smith et al., 2002; Strauss et al., 2002; Pier et al., 2003). The photometric mosaic camera (Gunn et al., 1998) images the sky by scanning along great circles at the sidereal rate. The imaging data are produced simultaneously in five photometric bands ($`u^{}`$, $`g^{}`$, $`r^{}`$, $`i^{}`$, and $`z^{}`$, with effective wavelengths of $`\lambda `$3500, $`\lambda `$4770, $`\lambda `$6231, $`\lambda `$7625, $`\lambda `$9134 $`\AA `$, respectively; see Fukugita et al. 1996).

In June 2001, the SDSS EDR were presented to the astronomical community. The SDSS EDR consists of 462 square degrees of imaging data – mostly along the celestial equator – in five bands, together with medium resolution spectra for approximately 40,000 galaxies and 4,000 quasars.

We have downloaded a catalog of objects classified as galaxies by the SDSS imaging reduction software (photo, see Lupton et al. 2001, 2002) from the SDSS public archives and used this as our base catalog from whence we extracted this catalog of galaxy pairs (see § 4).

## 3 Selection Criteria

We have developed a systematic search criterion for interacting and merging galaxies that can be directly applied to large data sets in the public domain — such as the SDSS EDR. We have made use of a method developed by Karachentsev (1972) to search for candidate pairs. Two galaxies of angular diameter $`a_1`$ and $`a_2`$ whose separation is $`x_{1,2}`$, will satisfy the Karachentsev criterion if

$`{\displaystyle \frac{x_{1,i}}{x_{1,2}}}`$ $``$ $`\chi {\displaystyle \frac{a_i}{a_1}},`$
$`{\displaystyle \frac{x_{2,i}}{x_{1,2}}}`$ $``$ $`\chi {\displaystyle \frac{a_i}{a_2}},`$
where $`i`$ indicates each of the neighbor galaxies whose diameter $`a_i`$ is included in the intervals set by

$`\xi a_1a_i\lambda a_1`$ ,

$`\xi a_2a_i\lambda a_2`$ ,

where $`\xi =1/2`$, $`\chi =5`$, and $`\lambda =4`$.

Toledo et al. (1999) found that the Karachentsev pair sample was biased toward binaries with a small viewing angle and perhaps with a certain orbital phase. This bias could be due to the use of the galaxy diameter criterion. Spiral galaxies have complex disks whose diameters can be either systematically underestimated or systematically overestimated. Elliptical galaxies, on the other hand, show de Vaucouleurs ($`R^{1/4}`$) profiles, and have no clearly defined “edge”; measurements of the diameters of elliptical galaxies are thus often underestimated.

To overcome this problem we have used the Petrosian radius (Petrosian 1976). The Petrosian radius is a metric radius; i.e. its angular dimension is given by a formula relating the physical dimension of a rigid rod and its angular dimension. For the SDSS EDR, the Petrosian radius is defined as the largest radius within which the local surface brightness is at least one-fifth the mean surface brightness interior to that radius (see, e.g., § 4.4.5.4 of Stoughton et al. 2002). For objects with the same shape, the luminosity within a fixed Petrosian radius gives a fixed fraction of the total luminosity. Moreover, the Petrosian radius does not depend on quantities that usually affect the surface brightness such as galactic absorption, cosmological dimming, k-correction, or luminosity evolution.

## 4 Catalog Construction

We selected for our base catalog all SDSS EDR objects which were classified as galaxies by photo; we imposed the addition requirements that these galaxies have Petrosian radii $`R_{petro}>0`$ in all 5 SDSS bands, and errors in the Petrosian radii $`\sigma _{R_{petro}}>0`$ in the $`g^{}`$ band. The total number of SDSS EDR galaxies which satisfy these criteria is 6,168,836. For our candidate pairs, we considered galaxies with $`g^{}`$-band Petrosian magnitudes $`16.0g^{}21.0`$.

To obtain isolated pairs, we imposed the following criteria on any neighboring galaxy $`i`$:

$`|g_{1,2}^{}g_i^{}|>3.0`$

$`0.25\times R_{petro,1}R_{petro,i}4.0\times R_{petro,1}`$ ($`g^{}`$-band)

$`0.25\times R_{petro,2}R_{petro,i}4.0\times R_{petro,2}`$ ($`g^{}`$-band)

Finally, we classified each resulting galaxy pair by the separation of its two members:

$`x_{1,2}(R_{petro,1}+R_{petro,2})`$

$`(R_{petro,1}+R_{petro,2})<x_{1,2}3\times (R_{petro,1}+R_{petro,2})`$

$`3\times (R_{petro,1}+R_{petro,2})<x_{1,2}10\times (R_{petro,1}+R_{petro,2})`$

Throughout the remainder of this paper, we will concern ourselves only with the merging pair sample. Our initial sample contained 3385 merging pair candidates. To remove spurious pairs due to poor image deblending (§ 4.4.3 of Stoughton et al. 2002; Lupton et al. 2001, 2002), one of us (Allam) inspected all the merging pairs by eye. She also used SExtractor on the $`g^{}`$-band SDSS FITS images, and classified the pairs according to their component intensities and isolation. After all rejections and verifications, the final number of candidate merging pairs left for inclusion in this catalog was 1479. Of the 1906 which were discarded, 955 were false detections due to poor deblending of saturated bright stars, 477 were angularly large galaxies erroneously fragmented by deblending, and 474 were faint diffuse objects in the original SDSS image processing.

Figure 1 shows the sky distribution of the 1479 merging galaxy pairs for the three different areas of the SDSS EDR (the Northern equatorial sample, the Southern equatorial sample, and the SIRTF “First Look” fields). Table 1 lists, for the magnitude range $`g^{}=1621`$, the total number of SDSS EDR galaxies ($`N_{\mathrm{gal}}^{\mathrm{tot}}`$), the number of galaxies in merging pairs ($`N_{\mathrm{gal}}^{\mathrm{pair}}`$), the mean surface density of merging pair galaxies on the sky ($`\mathrm{\Sigma }_{\mathrm{gal}}^{\mathrm{pair}}`$), and the fraction of all galaxies that are part of merging pairs ($`f_{\mathrm{gal}}^{\mathrm{pair}}`$) for each SDSS run in the SDSS EDR. Note that about one-half of one percent of all SDSS EDR galaxies are in merging pairs as we have defined them. The space distribution (redshift vs. RA) of the 744 merging pair galaxies with known spectroscopic redshifts is shown in Figure 2.

To estimate the number of merging pairs which are merely chance projections in the final sample of 1479, we generated a random catalog containing 245,924 galaxies at the same mean surface density on the sky as our real sample and re-ran our algorithm. Only one merging pair was found. A value of $`1\pm 1`$ spurious pairs per 245,924 galaxies (the uncertainties are based on $`\sqrt{N}`$ statistics) implies $`25\pm 25`$ spurious pairs in our base catalog of 6,168,836 galaxies, yielding an estimated contamination by chance projections in the final sample of merging pairs of less than 3.4% ($`25\pm 25`$ per 1479 or 1.7%$`\pm `$1.7%). (Since we have ignored the effects of large-scale structure and the statistical clustering of galaxies, this value is likely an underestimate. As we will show in § 5.4, based upon our limited number of pairs with complete redshift information, the contamination rate may be more like 12.5%.)

We note that Infante et al. (2002) identified pairs and small groups of galaxies in a subset of the SDSS EDR in the magnitude range $`18<r^{}<20`$. Our approach differs from theirs in that we use the full SDSS EDR sample, we use a different algorithm to identify pairs, and we use SExtractor (version 2.0.15, see Bertin & Arnouts 1996) to perform a final rigorous culling of our sample to arrive at our final catalog.

## 5 Properties

In Table 2 we list the general properties of the SDSS EDR pairs of merging galaxies. The columns are as follows:

Column (1): a running identification number.

Columns (2&3): the pair’s RA and Dec (J2000.0).

Columns (4–8): the pair’s total SDSS Petrosian magnitude in each of the five bands ($`u^{}`$, $`g^{}`$, $`r^{}`$, $`i^{}`$, $`z^{}`$).

Column (9): the projected separation between the two galaxies in arcsec.

Column (10): the SDSS name (SDSSJ HH:MM:SS.ss$`\pm `$DD:MM:SS.s) for the brighter member of the pair in $`g^{}`$ (galaxy “a”).

Column (11): the spectroscopic redshift (if known) of galaxy “a”.

Column (12): the SDSS name (SDSSJ HH:MM:SS.ss$`\pm `$DD:MM:SS.s) for the fainter member of the pair in $`g^{}`$ (galaxy “b”).

Column (13): the spectroscopic redshift (if known) of galaxy “b”.

The basic global properties of this sample are illustrated in two ways. First, the mean and median properties are listed in Table 3. Second, the histograms of the intra-pair projected separations, of the $`u^{}g^{}r^{}i^{}z^{}`$ magnitudes of the pair galaxies, and of the differences of the $`u^{}g^{}r^{}i^{}z^{}`$ magnitudes between the two galaxies in each pair are plotted in Figures 3, 4, and 5, respectively.

### 5.1 The Atlas

Due to the large number of pairs in our catalog, we do not provide a hardcopy atlas. Instead, we have prepared an online atlas of merging galaxy pairs from the SDSS EDR located at our public URL.222http://home.fnal.gov/$``$sallam/MergePair/ The images were prepared from the $`g^{}`$-band corrected frames obtained from the SDSS EDR Data Archive Server. In the atlas images, the center is marked by a square symbol and the pair members are identified by $`\times `$ symbols and labeled by the letters $`a`$ and $`b`$, where $`a`$ is the brighter of the two galaxies (in $`g^{}`$).

### 5.2 Completeness

The estimate of the completeness of the merging sample comes from the differential distribution of all SDSS galaxies in the survey area. The number counts of galaxies in the five SDSS bands, $`u^{}`$, $`g^{}`$, $`r^{}`$, $`i^{}`$, and $`z^{}`$, in the magnitude range $`12<r^{}<21`$ have been studied by Yasuda et al. (2001). They found that galaxy counts in the faintest magnitude bin at $`r^{}>21`$ could be systematically affected by galaxies being misclassified as stars.

Figure 6a shows the $`g^{}`$ magnitude distribution of all the merging galaxies (dotted line) and for all SDSS EDR galaxies (solid line) in 0.1 magnitude bins (with $`\sqrt{N}`$ error bars). A fit is made to both samples — between $`g^{}=16`$ and $`g^{}=20`$ for merging galaxies and between $`g^{}=16`$ and $`g^{}=21`$ for the SDSS EDR galaxies; within these limits the data are assumed to be 100% complete. As the magnitude distribution rolls over, the completeness is calculated to be the fraction of the height of the distribution compared to the fit representing 100% completeness for the SDSS galaxies. Figure 6b shows the $`g^{}`$ magnitude completeness function. The merging galaxy sample is considered to be nearly 100% complete in the range $`g^{}=1620`$.

### 5.3 Comparison with a Field Sample

For each of the 744 merging galaxies with a known spectroscopic redshift we chose the 10 galaxies nearest in redshift to it from the full SDSS EDR spectroscopic galaxy catalog, without regard to their RAs and DECs. Since we ignored the sky positions of these “neighboring” galaxies, they tend to be scattered over the full sky coverage of the SDSS EDR. The resulting catalog contains 7440 galaxies with a redshift distribution that mirrors that of the original 744 merging galaxies (see Fig 7). This sample of 7440 galaxies approximates a sample of field galaxies, since only about 10% of all galaxies lie in rich clusters.

We calculated the absolute magnitudes and colors for the galaxies in each of these two samples — the sample of 744 merging pair galaxies with spectroscopic redshifts and the sample of 7440 field galaxies selected to mimic the former’s redshift distribution — by assuming a flat cosmological model with $`\mathrm{\Omega }_\mathrm{M}=0.3`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, and $`H_0=100h`$ km s-1 Mpc-1 and by applying k-corrections to the de-reddened galaxy magnitudes by means of the publicly available kcorrect (v1.10) code of Blanton et al. (2003). (Luminosity distances were estimated using the analytical relation of Pen 1999.) As a sanity check, we plotted the absolute $`M_g^{}M_r^{}`$ color vs. spectroscopic redshift for the galaxies in each of these two samples (Fig. 8). The relative flatness of E/S0 ridgeline as a function of redshift is a good indicator that our k-corrections are reasonable.

In Figures 9 and 10 we plot rest-frame color-magnitude diagrams for these two samples. In Figure 9, we plot the $`g^{}`$-band absolute magnitude $`M_g^{}`$ vs. the rest-frame colors, since we selected our merging pairs in the $`g^{}`$-band. In Figure 10, we plot the $`r^{}`$-band absolute magnitude $`M_r^{}`$ vs. the rest-frame colors to simplify comparison with other, $`r^{}`$-band-selected samples (e.g., the SDSS EDR catalog of compact groups of galaxies by Lee et al. 2003). In Figure 11, we plot the rest-frame color-color diagrams for these two samples.

In Table 4 we list the means and medians for some properties of the two samples. We see that the galaxies from the merging pair sample are, on average, slightly bluer and slightly less luminous than the galaxies from the field sample. One-dimensional Kolmogorov-Smirnov (KS) tests confirm these results (Fig. 12 and Table 5). This is in contrast to what Lee et al. (2003) found for galaxies in SDSS EDR compact groups. They found that their sample of compact group galaxies were, on average, redder than galaxies in their field sample. They thus concluded that their sample of galaxies in compact group contained a higher fraction of Ellipticals than in the field. Likewise, here we conclude that our sample of galaxies in merging pairs contains a higher fraction of Spirals or other star-forming galaxies than does the field. (We also note that two-dimensional KS tests indicate that the joint photometric properties of the merging pair galaxy and the field samples differ significantly (Table 6).)

These results are corroborated, albeit with lower significance, by another morphological classifier. Strateva et al. (2001) found that, for a sample of 147,920 SDSS galaxies brighter than $`g^{}=21`$, the (observer-frame) $`u^{}r^{}`$ color was strongly bimodal. Early-type (E, S0, Sa) galaxies mostly lay redward of the minimum at $`u^{}r^{}=2.22`$, and late-type galaxies (Sb, Sc, Irr) mostly lay blueward of this limit. Using this morphological estimator to classify galaxies in our two redshift samples (Fig. 13), we find that only 495$`\pm `$22 (66.5%$`\pm `$3.0%) of the 744 merging galaxies are classified as early type compared with 5223$`\pm `$72 (70.2%$`\pm `$1.0%) of the 7440 galaxies from our field sample (error bars are based on $`\sqrt{N}`$ statistics).

Finally, we note that these differences in the mean photometric properties of the merging pair galaxies and the field galaxies are quite small, typically only a couple percent or less. Although we cannot completely discount that these small differences might merely be due to small systematic offsets between the flux measurements of close pairs and the flux measurements of field galaxies, we do not believe this is the case. We note that Infante et al. (2002) have visually inspected the morphologies and photometry of overlapping galaxies in their sample, and have found that these properties are correctly determined for pairs of objects of similar brightness whose centers are separated by as little as 3 arcsec. Furthermore, the photo deblender does do a careful job in conserving the total system flux of blended objects (§ 4.4.3 of Stoughton et al. 2002; Lupton et al. 2001, 2002). Therefore, even though the deblender might not always apportion the fractional flux of a blended object to its individual components with 100% accuracy (although see the next section), the average flux per component — in the case of merging pairs, the total flux for a given pair divided by 2 — is well determined. Since the above analysis concerns the comparison of the average properties of merging pair galaxies with the average properties of field galaxies, the results should be fairly robust.

### 5.4 Holmberg effect

More than 40 years ago, Holmberg (1958) discovered that the color of paired galaxies were closely correlated. This result has been interpreted as reflecting a tendency for similar types of galaxies to form and evolve together. Holmberg (1958), using a sample of 32 galaxy pairs, found that the (photographic) $`BV`$ color indices for the individual galaxies in each pair showed a linear correlation coefficient of $`R=+0.80\pm 0.06`$; later studies (Tomov, 1978, 1979; Vardanian & Tomov, 1980; Demin, Dibay, & Tomov, 1981; Reshetnikov, 1998) tended to confirm this result, finding typical linear correlation coefficients of $`R0.8`$ for the $`BV`$ colors of paired galaxies (see, e.g., the review by Karachentsev 1987). None of these studies, however, contained many more than 100 galaxy pairs.

Here, we calculate the Holmberg Effect in the SDSS colors for our sample of 1479 merging pairs. We plot our results in Figure 14. (A clickable version of the $`g^{}r^{}`$ plot, which allows the user to see the corresponding SDSS image for each pair, is available at our previously mentioned public website.) Calculating the linear correlation coefficients, we find

$`R_{u^{}g^{}}`$ $`=`$ $`0.20\pm 0.03`$ (1)
$`R_{g^{}r^{}}`$ $`=`$ $`0.38\pm 0.03`$
$`R_{r^{}i^{}}`$ $`=`$ $`0.19\pm 0.03`$
$`R_{i^{}z^{}}`$ $`=`$ $`0.07\pm 0.04`$
where the (1$`\sigma `$) errors were calculated via 1000 bootstrap resamplings of the original data.

We note that the level and the significance of the the correlation depends on the color index. It is highest and has the greatest significant ($`>12\sigma `$) for $`g^{}r^{}`$, which is the closest SDSS analog to $`BV`$. It is lowest and has the least significance ($`<2\sigma `$) for $`i^{}z^{}`$, which is not surprising, since most galaxies have very similar $`i^{}z^{}`$ colors (Fukugita, Shimasaku, & Ichikawa, 1995) and thus even small random photometric errors ($`<`$ 0.05 mag) will tend to wash out any correlations.

Although apparently statistically significant, could these measured correlations be due to systematic errors in our measurements rather than due to a physical effect? The most obvious suspect is cross-contamination in the galaxy photometry. After all, it is quite possible that the colors of two galaxies in a close pair merely appear similar because the photometry of galaxy “a” is contaminated by the photometry of galaxy “b”. To test, we plotted the difference in colors between the two galaxies in each pair vs. their angular separation on the sky (Fig. 15). Although not a conclusive test, one would expect — if the Holmberg effect were entirely due to such systematic cross-contamination in the galaxy photometry — that more widely separated pairs would show less of a color concordance than less widely separated pairs. We do not see such a trend in our data (Fig. 15).

We note that our estimate for $`R_{g^{}r^{}}`$ is only about half that measured for $`R_{BV}`$ in previous studies. This is surprising, since $`g^{}r^{}1.0\times (BV)0.2`$ for normal stellar populations (see Table 7 of Smith et al. 2002). Therefore, a color concordance in $`g^{}r^{}`$ should be roughly as strong as the one in $`BV`$. Two possible explanations come immediately to mind. First, since we have limited spectroscopic redshift information for our sample, it may suffer from contamination by spurious pairs whose members have substantially discordant redshifts. Since spurious pairs should show no color concordance (there would be no physical connection between the members of such pairs), this contamination would tend to weaken the appearance of any underlying Holmberg effect. We do not think, however, that our sample is unduly contaminated by spurious pairs. For those 40 pairs in our catalog for which we do have spectroscopic information for both galaxies, only 5 — or 12.5% — show obviously discordant redshifts (velocity differences between the members of $`>`$ 1000 km s-1).

A second possible explanation for the difference between our measure of $`R_{g^{}r^{}}`$ and previous measurements of $`R_{BV}`$ may be due to the samples employed. Our sample is a sample of merging pairs, which have typical projected intra-pair separations of less than a galaxy diameter. The samples used in previous studies (e.g., from Vorontsov-Velyaminov 1959 and Karachentsev 1972) were typically of interacting but not necessarily merging pairs and have on average much wider intra-pair separations. This admittedly is counter-intuitive: one would expect that merging pairs would have a greater level of color concordance than do their more widely separated cousins. On the other hand, it is during these close encounters when most mass transfers and starburst triggers occur. It is precisely at this time of chaotic inequilibrium when the two members of a pair may appear quite different from each other.

This latter explanation is supported by results from Balogh et al. (2003), who studied the environmental dependence of star formation rate in the local Universe using data from both the 2dF Galaxy Redshift Survey and the SDSS, and Lambas et al. (2002), who studied the star formation rate for isolated galaxy pairs in the 100 K public release of the 2dF Galaxy Redshift Survey. Balogh et al. (2003) note that the only environment they found where significantly enhanced $`H_\alpha `$ emission is generally observed is for very close galaxy pairs with projected separations of less than $`35h^1`$ kpc and velocity differences less than 150 km/s; wider pairs do not show such an enhancement. Similarly, Lambas et al. (2002) find that star formation is significantly enhanced only for very close pairs — those with projected separations less than $`25h^1`$ kpc and velocity differences less than 100 km/s.

## 6 Conclusion

We have presented an algorithm for the automated identification of merging galaxy pair candidates from the SDSS data. The algorithm, which implements a variation of Karachentsev (1972)’s isolated pair criteria, proves to be very efficient and fast.

Within the $``$462 sq deg of the SDSS EDR photometric data set, we have identified 1479 merging galaxy pair candidates for galaxies in the magnitude range $`16.0g^{}21.0`$, where we define a merging pair as one in which the two galaxy centers are separated by less than the sum of the members’ Petrosian radii. By our definition, we estimate that approximately 0.5% of SDSS EDR galaxies are members of merging pairs. We provide a catalog and an online atlas of all 1479 merging pair candidates.

Analysis indicates that the merging pair galaxies tend to be slightly bluer than a corresponding field sample from the SDSS EDR. Furthermore, compared to the field sample, the merging pair sample is weighted toward later type galaxies. We take this result of active star formation occurring within merging pair galaxies.

Finally, we studied the color concordance of galaxy members in each pair. Using much smaller samples, Holmberg (1958) and others have found the linear correlation coefficient for the $`BV`$ colors of pair galaxies to be $`R_{BV}0.8`$. We find that the strength of the color concordance varies drastically with color index, with the $`g^{}r^{}`$ colors of pair galaxies showing the strongest and most significant concordance ($`R_{g^{}r^{}}=0.38\pm 0.03`$) and the $`i^{}z^{}`$ colors showing the weakest and least significant concordance ($`R_{i^{}z^{}}=0.07\pm 0.04`$). Surprisingly, although $`g^{}r^{}BV`$ for stellar populations, we find that the $`g^{}r^{}`$ color concordance we measure is only about half the strength of the $`BV`$ color concordance measured in other samples. We expect that the difference is due to sample properties: the galaxies in an SDSS EDR merging pair are on average much closer together than the galaxies in a pair from one of these other samples. It may be that the galaxies in SDSS EDR merging pairs are undergoing more vigorous and chaotic star formation compared with the galaxies in the generally wider pairs characteristic of these other samples.

The authors wish to express their thanks to the anonymous referee for comments that improved the presentation of this material. Funding for the creation and distribution of the SDSS Archive has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Aeronautics and Space Administration, the National Science Foundation, the U.S. Department of Energy, the Japanese Monbukagakusho, and the Max Planck Society. The SDSS Web site is http://www.sdss.org/. The SDSS is managed by the Astrophysical Research Consortium (ARC) for the Participating Institutions. The Participating Institutions are The University of Chicago, Fermilab, the Institute for Advanced Study, the Japan Participation Group, The Johns Hopkins University, Los Alamos National Laboratory, the Max-Planck-Institute for Astronomy (MPIA), the Max-Planck-Institute for Astrophysics (MPA), New Mexico State University, University of Pittsburgh, Princeton University, the United States Naval Observatory, and the University of Washington. This research has made use of the NASA/IPAC Extragalactic Database (NED), which is operated by the Jet Propulsion Laboratory, Caltech, under contract with the National Aeronautics and Space Administration.


text:
# NEW APPROACH TO DENSITY FUNCTIONAL THEORY AND DESCRIPTION OF SPECTRA OF FINITE ELECTRON SYSTEMS

## I Introduction

The density functional theory (DFT), that originated from the pioneering work of Hohenberg and Kohn, has been extremely effective in describing the ground state of finite many- electron systems. Such a success gave birth to many papers concerned with the generalization of DFT, which would permit the description of the excitation spectra also. The generalization, on theoretical grounds, originated mainly from the Runge-Gross theorem, which helped to transform DFT into the time-dependent density functional theory TDDFT . Both, DFT and TDDFT, are based on the one-to-one correspondence between particle densities of the considered systems and external potentials acting upon these particles. Unfortunately, the one-to-one correspondence establishes only the existence of the functionals in principle, leaving aside a very important question on how one can construct them in reality. This is why the successes of DFT and TDDFT strongly depend upon the availability of good approximations for the functionals. This shortcoming was resolved to a large extent in where exact equations connecting the action functional, effective interaction and linear response function were derived. But the linear response function, containing information of the particle-hole and collective excitations, does not directly present information about the single particle spectrum.

In this Report, the self consistent version of the density functional theory is outlined, which allows to calculate the ground state and dynamic properties of finite multi-electron systems starting with the Coulomb interaction. An exact functional equation for the effective interaction, from which one can construct the action functional, density functional, the response functions, and excitation spectra of the considered systems, is presented. The effective interaction relating the linear response function of non-interacting particles to the exact linear response function is of finite radius and density dependent. We derive equations describing single particle excitations of multi-electron systems, using as a basis the exact functional equations, and show that single particle spectra do not coincide either with the eigenvalues of the Kohn-Sham equations or with those of the Hartree-Fock equations.

## II Exact Equation for the Functional

Let us briefly outline the equations for the exchange-correlation functional $`E_{xc}[\rho ]`$ of the ground state energy and exchange-correlation functional $`A_{xc}[\rho ]`$ of the action $`A[\rho ]`$ in the case when the system in question is not perturbed by an external field. In that case an equality holds

$$E_{xc}[\rho ]=A_{xc}[\rho ]|_{\rho (r,\omega =0)},$$
(1)
since $`A_{xc}`$ is also defined in the static densities domain. The exchange-correlation functional $`E_{xc}[\rho ]`$ is defined by the total energy functional $`E[\rho ]`$ as

$$E[\rho ]=T_k[\rho ]+\frac{1}{2}\frac{\rho (𝐫_1)\rho (𝐫_2)}{|𝐫_1𝐫_2|}𝑑𝐫_1𝑑𝐫_2+E_{xc}[\rho ],$$
(2)
where $`T_k[\rho ]`$ is the functional of the kinetic energy of the non-interacting Kohn-Sham particles. The atomic system of units $`e=m=\mathrm{}=1`$ is used in this paper. The exchange-correlation functional may be obtained from

$$E_{xc}[\rho ]=\frac{1}{4\pi }\left[\chi (𝐫_1,𝐫_2,iw,g^{})+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)\right]\frac{dwdgd𝐫_1d𝐫_2}{|𝐫_1𝐫_2|}.$$
(3)
Equation (3) represents the expression for the exchange-correlation energy of a system , expressed via the linear response function $`\chi (𝐫_1,𝐫_2,iw,g^{})`$, with $`g^{}`$ being the coupling constant. For Eq. (3) to describe $`A_{xc}[\rho ]`$ and $`E_{xc}[\rho ]`$ the only thing we need is the ability to calculate the functional derivatives of $`E_{xc}[\rho ]`$ with respect to the density. According to Eq. (3), it means an ability to calculate the functional derivatives of the linear response function $`\chi `$ with respect to the density $`\rho (𝐫,\omega )`$ which was developed in . The linear response function is given by the integral equation

$$\chi (𝐫_1,𝐫_2,\omega )=\chi _0(𝐫_1,𝐫_2,\omega )+\chi _0(𝐫_1,𝐫_1^{},\omega )R(𝐫_1^{},𝐫_2^{},\omega )\chi (𝐫_2^{},𝐫_2,\omega )𝑑𝐫_1^{}𝑑𝐫_2^{},$$
(4)
with $`\chi _0`$ being the linear response function of non-interacting particles, moving in the single particle time-independent field . It is evident that the linear response function $`\chi (g)`$ tends to the linear response function of the system in question as $`g`$ goes to 1. The exact functional equation for $`R(𝐫_1,𝐫_2,\omega ,g)`$ is

$$R(𝐫_1,𝐫_2,\omega ,g)=\frac{g}{|𝐫_1𝐫_2|}$$
(5)
$$\frac{1}{2}\frac{\delta ^2}{\delta \rho (𝐫_1,\omega )\delta \rho (𝐫_2,\omega )}_0^g\chi (𝐫_1^{},𝐫_2^{},iw,g^{})\frac{1}{|𝐫_1^{}𝐫_2^{}|}𝑑𝐫_1^{}𝑑𝐫_2^{}\frac{dw}{2\pi }𝑑g^{}.$$

Here $`R(𝐫_1,𝐫_2,\omega ,g)`$ is the effective interaction depending on the coupling constant $`g`$ of the Coulomb interaction. The coupling constant $`g`$ in Eq. (5) is in the range $`(01)`$. The single particle potential $`v_{xc}`$, being time-independent, is determined by the relation ,

$$v_{xc}(𝐫)=\frac{\delta }{\delta \rho (𝐫)}E_{xc}[\rho ].$$
(6)
Here the functional derivative is calculated at $`\rho =\rho _0`$ with $`\rho _0`$ being the equilibrium density. By substituting (3) into (6), it can be shown that the single particle potential $`v_{xc}`$ has the proper asymptotic behavior ,

$$v_{xc}(r\mathrm{})v_x(r\mathrm{})\frac{1}{r}.$$
(7)
The potential $`v_{xc}`$ determines the energies $`\epsilon _i`$ and the wave functions $`\varphi _i`$

$$\left(\frac{^2}{2}+V_H(𝐫)+V_{ext}(𝐫)+v_{xc}(𝐫)\right)\varphi _i(𝐫)=\epsilon _i\varphi _i(𝐫).$$
(8)
These constitute the linear response function $`\chi _0(𝐫_1,𝐫_2,\omega )`$ entering Eq. (4)

$$\chi _0=\underset{i,k}{}n_i(1n_k)\varphi _i^{}(𝐫_1)\varphi _i(𝐫_2)\varphi _k^{}(𝐫_2)\varphi _k(𝐫_1)\left[\frac{1}{\omega \omega _{ik}+i\eta }\frac{1}{\omega +\omega _{ik}i\eta }\right]$$
(9)
and the real density of the system $`\rho `$,

$$\rho (𝐫)=\underset{i}{}n_i|\varphi _i(𝐫)|^2.$$
(10)
Here $`n_i`$ are the occupation numbers, $`V_{ext}`$ contains all external single particle potentials of the system, viz. the Coulomb potentials of the nuclei. $`E_H`$ is the Hartree energy

$$E_H=\frac{1}{2}\frac{\rho (𝐫_1)\rho (𝐫_2)}{|𝐫_1𝐫_2|}𝑑𝐫_1𝑑𝐫_2,$$
(11)
with the Hartree potential $`V_H(𝐫)=\delta E_H/\delta \rho (𝐫)`$, and $`\omega _{ik}`$ is the one-particle excitation energy $`\omega _{ik}=\epsilon _k\epsilon _i`$, and $`\eta `$ is an infinitesimally small positive number.

## III The Effective Interaction

The above equations (2-5) solve the problem of calculating $`E_{xc}`$, the ground state energy and the particle-hole and collective excitation spectra of a system without resorting to approximations for $`E_{xc}`$, based on additional and foreign inputs to the considered problem, such as found in calculations such as Monte Carlo simulations. We note, that using these approximations, one faces difficulties in constructing the effective interaction of finite radius and the linear response functions . On the basis of the suggested approach, one can solve these problems. For instance, in the case of a homogeneous electron liquid it is possible to determine analytically an efficient approximate expression $`R_{RPAE}`$ for the effective interaction $`R`$, which essentially improves the well-known Random Phase Approximation by taking into account the exchange interaction of the electrons properly, thus forming the Random Phase Approximation with Exchange . The corresponding expression for $`R_{RPAE}`$ is

$$R_{RPAE}(q,g,\rho )=\frac{4\pi g}{q^2}+\frac{\delta E_x}{\delta \rho }=\frac{4\pi g}{q^2}+R_E(q,g,\rho ),$$
(12)
where

$$R_E(q,g,\rho )=\frac{g\pi }{p_F^2}\left[\frac{q^2}{12p_F^2}\mathrm{ln}\left|1\frac{4p_F^2}{q^2}\right|\frac{2p_F}{3q}\mathrm{ln}\left|\frac{2p_Fq}{2p_F+q}\right|+\frac{1}{3}\right].$$
(13)
Here $`E_x`$ is the exchange energy given by Eq. (3) when $`\chi `$ is replaced by $`\chi _0`$. The electron density $`\rho `$ is connected to the Fermi momentum by the ordinary relation $`\rho =p_F^3/3\pi ^2`$. Having in hand the effective interaction in $`R_{RPAE}(q,g,\rho )`$, one can calculate the correlation energy $`\epsilon ^c`$ per electron of an electron gas with the density $`r_s`$. The dimensionless parameter $`r_s=r_0/a_B`$ is usually introduced to characterize the density, with $`r_0`$ being the average distance between electrons, and $`a_B`$ is the Bohr radius.

| $`r_s`$ | $`\epsilon _M^c`$ | $`\epsilon _{RPA}^c`$ | $`\epsilon _{RPAE}^c`$ |
| --- | --- | --- | --- |
| 1 | -1.62 | -2.14 | -1.62 |
| 3 | -1.01 | -1.44 | -1.02 |
| 5 | -0.77 | -1.16 | -0.80 |
| 10 | -0.51 | -0.84 | -0.56 |
| 20 | -0.31 | -0.58 | -0.38 |
| 50 | -0.16 | -0.35 | -0.22 |

In the Table, Monte Carlo results  $`\epsilon _M^c`$ are compared with the results of the RPA calculation $`\epsilon _{RPA}^c`$, and $`\epsilon _{RPAE}^c`$ when the effective interaction $`R`$ was approximated by $`R_{RPAE}`$ . The energies per electron are given in eV. Note that the effective interaction $`R_{RPAE}(q,\rho )`$ permits the description of the electron gas correlation energy $`\epsilon ^c`$ in an extremely broad range of the variation of the density. At $`r_s=10`$ the error is no more than 10% of the Monte Carlo calculations, while the result becomes almost exact at $`r_s=1`$ and is exact when $`r_s0`$ .

## IV Single-Particle Spectrum

Now let us calculate the single particle energies $`ϵ_i`$, that, generally speaking, do not coincide with the eigenvalues $`\epsilon _i`$ of Eq. (8). Note that these eigenvalues $`\epsilon _i`$ do not have a physical meaning and cannot be regarded as the single-particle energies (see e.g. ). To calculate the single particle energies one can use the Landau equation

$$\frac{\delta E}{\delta n_i}=ϵ_i.$$
(14)
In order to illustrate how to calculate the single-particle energies $`ϵ_i`$ within the DFT, we choose the simplest case when the functional $`E_{xc}`$ is approximated by $`E_x`$. As we shall see, the single-particle energies $`ϵ_i`$ coincide neither with the eigenvalues calculated within the Hartree-Fock (HF) method nor with $`\epsilon _i`$ of Eq. (8). To proceed, we use a method developed in . The linear response function $`\chi _0`$ and density $`\rho (𝐫)`$, given by Eqs. (9) and (10) respectively, depend upon the occupation numbers. Thus, one can consider the ground state energy $`E`$ as a functional of the density and the occupation numbers

$$E[\rho (𝐫),n_i]=T_k[\rho (𝐫),n_i]+E_H[\rho (𝐫),n_i]+E_x[\rho (𝐫),n_i]+V_{ext}(𝐫)\rho (𝐫)𝑑𝐫.$$
(15)
Here $`T_k`$ is the functional of the kinetic energy of noninteracting particles. As it follows from Eq. (3), the functional $`E_x`$ is given by

$$E_x[\rho ]=\frac{1}{4\pi }[\chi _0(𝐫_1,𝐫_2,iw)+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)]\frac{dwd𝐫_1d𝐫_2}{|𝐫_1𝐫_2|}.$$
(16)
Upon using Eq. (16), the exact exchange potential $`v_x(𝐫)=\delta E_x/\delta \rho (𝐫)`$ of DFT can be calculated explicitly . Substituting Eq. (15) into Eq. (14) and remembering that the single-particle wave functions $`\varphi _i`$ and eigenvalues $`\epsilon _i`$ are given by Eq. (8) with $`v_{xc}(𝐫)=v_x(𝐫)`$, we see that the single particle spectrum $`ϵ_i`$ can be represented by the expression

$$ϵ_i=\epsilon _i<\varphi _i|v_x|\varphi _i>+\frac{\delta E_x}{\delta n_i}.$$
(17)
The first and second terms on the right hand side in Eq. (17) are determined by the derivative of the functional $`T_k`$ with respect to the occupation numbers $`n_i`$. To calculate the derivative we consider an auxiliary system of non-interacting particles in a field $`U(𝐫)`$. The ground state energy $`E_0^U`$ of this system is given by the following equation

$$E_0^U=T_k+U(𝐫)\rho (𝐫)𝑑𝐫.$$
(18)
Varying $`E_0^U`$ with respect to the occupation numbers, one gets the desired result

$$\epsilon _i=\frac{\delta E_0^U}{\delta n_i}=\frac{\delta T_k}{\delta n_i}+<\varphi _i|U|\varphi _i>,$$
(19)
provided $`U=V_H+v_x+V_{ext}`$. The third term on the right hand side of Eq. (17) is related to the contribution coming from $`E_x`$ defined by Eq. (16). In the considered simplest case when we approximate the functional $`E_{xc}`$ by $`E_x`$, the coupling constant $`g`$ enters $`E_x`$ as a linear factor. If we omit the inter-electron interaction, $`g0`$, that is, we put $`E_x0`$, we directly get from Eq. (17) $`ϵ_i=\epsilon _i`$ as it must be in the case of a noninteracting system of electrons. Note that it is not difficult to include the correlation energy in the simplest local density approximation

$$E_c[\rho ,n_i]=\rho (𝐫)\epsilon _c(\rho (𝐫))𝑑𝐫.$$
(20)
Here the density $`\rho (𝐫)`$ is given by Eq. (10) and the correlation potential is defined as

$$V_c(𝐫)=\frac{\delta E_c[\rho ]}{\delta \rho (𝐫)}.$$
(21)
Varying $`E[\rho (𝐫),n_i]`$ with respect to the occupation numbers $`n_i`$ and after some straightforward calculations, we obtain the rather simple expression for the single particle spectrum

$$ϵ_i=\epsilon _i<\varphi _i|v_x|\varphi _i>\underset{k}{}n_k\left[\frac{\varphi _i^{}(𝐫_1)\varphi _i(𝐫_2)\varphi _k^{}(𝐫_2)\varphi _k(𝐫_1)}{|𝐫_1𝐫_2|}\right]𝑑𝐫_1𝑑𝐫_2.$$
(22)
Here $`\epsilon _i`$ are the eigenvalues of Eq. (8) with $`v_{xc}=v_x+V_c`$. We employ Eq. (19) and choose the potential $`U`$ as $`U=V_H+v_x+V_c+V_{ext}`$ to calculate the derivative $`\delta T_k/\delta n_i`$. Approximating the correlation functional $`E_c[\rho ,n_i]`$ by Eq. (20), we simplify the calculations a lot, preserving at the same time the asymptotic condition, $`(v_x+V_c)_r\mathrm{}1/r`$. This condition is of crucial importance when calculating the wave functions and eigenvalues of vacant states within the framework of the DFT approach . Note, that these functions and eigenvalues that enter Eq. (22) determine the single particle spectrum $`ϵ_i`$. This spectrum has to be compared with the experimental results. The single particle levels $`ϵ_i`$, given by Eq. (22), resemble the eigenvalues $`\epsilon _i^{HF}`$ that are obtained within the HF approximation. If the wave functions $`\varphi _i`$ would be solutions of the HF equations and the correlation potential $`V_c(𝐫)`$ would be omitted, the energies $`ϵ_i`$ would exactly coincide with the HF eigenvalues $`\epsilon _i^{HF}`$. But this is not the case, since $`\varphi _i`$ are solutions of Eq. (8), and the energies $`ϵ_i`$ do not coincide with either $`\epsilon _i^{HF}`$ or with the eigenvalues $`\epsilon _i`$ of Eq. (8). We also anticipate that Eq. (22), when applied to calculations of many-electron systems such as atoms, clusters and molecules, will produce reasonable results for the energy gap separating the occupied and empty states. In the case of solids, we expect that the energy gap at various high-symmetry points in the Brillouin zone of semiconductors and dielectrics can also be reproduced.

## V Conclusions

We have presented the self consistent version of the density functional theory, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from which one can construct the action functional, density functional, the response functions and excitation spectra of the considered systems, has been outlined. We have shown that it is possible to calculate the single particle excitations within the framework of DFT. The developed equations permit the calculations of the single particle excitation spectra of any multielectron system such as atoms, molecules and clusters. We also anticipate also that these equations when applied to solids will produce quite reasonable results for the single particle spectra and energy gap at various high-symmetry points in the Brillouin zone of semiconductors and dielectrics. We have related the eigenvalues of the single particle Kohn-Sham equations to the real single particle spectrum. In the most straightforward case, when the exchange functional is treated rigorously while the correlation functional is taken in the local density approximation, the coupling equations are very simple. The single particle spectra do not coincide either with the eigenvalues of the Kohn-Sham equations or with those of the Hartree-Fock equations, even when the contribution coming from the correlation functional is omitted.

## Acknowledgments

The visit of VRS to Clark Atlanta University has been supported by NSF through a grant to CTSPS. MYaA is grateful to the S.A. Shonbrunn Research Fund for support of his research. AZM is supported by US DOE, Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research.