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# Dynamics of HCGs

## 1. Introduction

Hickson compact groups (HCGs) have been extensively studied during last decades. Much of the interest raised because N-body simulations have shown that members of HCGs should merge and form a single galaxy in a few crossing times (Barnes 1985, 1989; Ishizawa 1986; Mamon 1987; Zheng, Valtonen, & Chernin 1993). More recent N-body simulations of poor groups (Bode et al. 1994; Athanassoula, Makino, & Bosma 1997) indicated that supposed formation of a central massive galaxy is a sufficiently rapid process. Meanwhile observations do not prove the expected high rate of merging (Zepf 1993). Moreover, it had been mentioned a strange absence of strong radio sources, absence of strong signs of interaction, such as blue colors or FIR-emission, the fact that the elliptical members (best candidates for ongoing mergers) are not more frequently first-ranked than spirals, etc. (Menon 1995; Leon, Combes, & Menon 1998; Zepf 1993; Moles et al. 1994; Fasano & Bettoni 1994; Pildis, Bregman & Schombert 1995; Sulentic 1997). To overcome the contradictions with observations Mamon (1986, 1995), suggested that HCGs do not exist as physical entities, and are a result of projection of galaxies in loose groups (LGs). On the other hand, Hernquist, Katz & Weinberg (1995), Ostriker, Lubin & Hernquist (1995) suggested that HCGs are filaments seen end-on. Contrary to this there have been presented many evidences in favor of the physical reality of HCGs (Hickson 1997 and references therein). To conciliate the results of N-body simulations with the facts on the physical reality of HCGs, Governato, Bhatia & Chincarini (1991), Diaferio, Geller & Ramella (1994, 1995) suggested that CGs are being formed continually in collapsing LGs. This mechanism, however, does not eliminate the mentioned contradictions.

## 2. Regularity of movement of member galaxies in HCGs

A clue to the solution of the problem was given by Tovmassian, Martinez, & Tiersch (1998). They showed that the radial velocity dispersion, $`\sigma _v`$, of HCGs correlates with the elongation $`b/a`$111$`a`$ is the angular distance between the most widely separated galaxies in the group, and $`b`$ is the sum of the angular distances $`b_1`$ and $`b_2`$ of the most distant galaxies on either side of the line $`a`$ joining the most separated galaxies (Rood 1979).. It was already known that HCGs have a triaxial spheroid configuration with the true mean sphericity $`ϵ=0.26`$ (Malykh & Orlov 1986). Elongated groups with small $`b/a`$ have, on average, smaller $`\sigma _v`$s, while more round groups with high $`b/a`$ ratio have higher $`\sigma _v`$s. This finding showed that HCGs are real physical formations, and that member galaxies in each HCG are moving along its elongation.

If member galaxies are indeed moving along the elongation of a group, then $`\sigma _v`$s of chain-like groups with small two-dimensional galaxy-galaxy median projected separation $`R`$ (supposed to be oriented at relatively small angle to the line of sight) should, on average, be higher than that of groups with higher $`R`$ (supposed to be oriented almost orthogonal to the line of sight). There are 29 chain-like HCGs with $`b/a0.20`$. The mean $`R`$ of 16 of them with $`R<40`$ kpc is $`26.3\pm 7.0`$ kpc, and the mean $`\sigma _v`$ is $`245.5\pm 106.4`$ km s-1. The mean $`R`$ for 13 other groups with $`R>40`$ kpc is $`68.4\pm 26.0`$ kpc, and the mean $`\sigma _v`$ is, as it was expected, smaller, $`137.5\pm 134.3`$ km s-1. The Kolmogorov-Smirnov (K-S) test showed that the hypothesis that both distributions are of the same parent distribution is rejected with sufficiently high significance level $`\alpha =0.0065`$. The groups of the considered two samples contain, on average, practically the same number of member galaxies, 3.6 and 3.7. Thus, the found correlation is not due to differences of the group masses. Hence, member galaxies in HCGs are, indeed, moving preferentially along the elongation of the corresponding group.

## 3. Possible mechanisms of regular movement of member galaxies

Regular movement of member galaxies preferentially along the main axis in HCGs may be explained by the following three ways:

1. HCGs disintegrate, and their members depart from each other in opposite directions.

2. Environmental galaxies fall upon the group from opposite directions (Governato, Bhatia & Chincarini 1991, Diaferio, Geller & Ramella 1994, 1995).

3. HCGs are gravitationally bound systems the members of which rotate around the gravitational center of the group in elongated orbits.

Disintegration of a CG may be explained by two possible mechanisms.

a. Ejection of galaxies in opposite directions from the central galaxy according to Ambartsumian’s (1961) or Arp’s (1999, and references therein) ideas. However, no any mechanisms of such processes are known, and we will not consider this option.

b. Disintegration due to outer gravitational force. A group would disintegrate if it is located between large clusters. However, the distribution of orientation of the major axes of HCGs is isotropic in relation to the large cluster-cluster alignment (Palumbo et al. 1993). Hence, this option is not real. The gravitational influence of other CGs may be another possibility. However, the velocity of galaxies in a group initiated by the gravity force of another group with relatively small mass would be much less than the observed values. Hence, there is no outside acceptable force for stretching the groups.

Occasional infall of environmental galaxies upon CGs may certainly take place. Tovmassian, Yam, & Tiersch (2001) and Tovmassian (2001) showed that almost each HCG is associated with a LG members of which are distributed along the elongation of the corresponding group. It was found that $`\sigma _v`$ of members of a LG is correlated with the elongation of the whole HCG+LG system (Tovmassian & Chavushyan 2000). Hence, members of LGs also move preferentially along the elongation of the corresponding system. This fact seems to be in favor of the infall mechanism. However, as cosmological N-body simulations showed the filaments are of a wide range of scales (West 1994, Eisenstain, Loeb, & Turner 1997), meanwhile the width of HCG+LG systems are less than 125 kpc (Tovmassian 2001). It means that infall generally should be isotropic. It is not explainable then why CGs are found in very narrow filaments only in which infall may take place from opposite directions. Moreover, according to Palumbo et al. (1993) groups of galaxies are not generally aligned with either their nearest neighbors or with Abell clusters. On the other hand, it is widely assumed that filaments are connecting large clusters. It means then, that galaxies in CGs move not along the filaments. It is, therefore, apparent, that occasional infall may not account for a systematic regular movement of member galaxies.

We are left, then, with the third option - rotation. If member galaxies rotate around the gravitational center of the group, then in groups observed end-on the galaxies which move towards the observer should be located on one side of the cross-section of the group, while the galaxies which are moving in opposite direction, should be located on the other side. In the case of infall of galaxies upon the group there should be no any regularity in location of group members. In six out of nine HCGs with $`b/a0.60`$ (elongation of which is oriented close to the line of sight) the galaxies which are moving towards or from us are well separated on the cross-section of groups (Fig. 1). In only two groups, HCG 20, and HCG 99, the galaxies with positive and negative residual RVs are mixed over the cross-section of corresponding groups.

Another test relates to chain-like groups seen side-on. If galaxies from filaments fall upon the group, then the residual RVs of members of a LG located at one side of the center of the CG+LG system at relatively large distances from it, and that of those located on the other side should have opposite signs. Inspection of RVs of compact and poor groups studied by Carvalho et al. (1997), and Zabludoff & Mulchaey (1998) shows that there is no any regularity in distribution of signs of residual RVs in relation to the center of the group.

Thus, the relative widths of cross-sections of CGs and filaments, and the radial velocity data on HCGs and associated with them LGs contradict to suggestion on inward motion of member galaxies. Observational data are in favor of systematic rotation of member galaxies around the gravitational center of the group.

Using the mean value of the crossing time for HCGs, $`\tau _c=4/\pi R/V`$, where $`R`$ is the mean value of the two-dimensional galaxy-galaxy separation, and $`V`$ is the intrinsic three-dimensional velocity dispersion, we may roughly estimate the rotation time. $`R`$ may be determined more correctly in the chain-like groups, and $`V`$ \- in the round groups. For 29 HCGs with $`b/a0.2`$ the mean $`R=45`$ kpc, and for 24 round groups with $`b/a>0.5`$ the mean $`V`$ is $`460`$ km s-1 ($`R`$ and $`V`$ values are taken from Hickson et al. 1992). The mean $`\tau _c`$ is $`10^8`$ years. If a HCG member makes one revolution during $`2\tau _c`$ time, then according to Kepler’s third law, a LG galaxy at a mean distance of 250 kpc from the center of the CG (Tovmassian 2001) makes one revolution in $`310^9`$ years, which is less than the Hubble time. It follows that the faint members may be gravitationally bound with corresponding group, and that the HCG+LG systems may be virialized.

Hence, the third option, i.e. rotation of member galaxies around the gravitational center of corresponding HCG is the most realistic mechanism. HCGs are, thus, more stable systems than it has been predicted by N-body simulations in which regular movement of member galaxies were not taken into account.

The probability is high that galaxies during their rotation around the gravitational center of a HCG which has prolate spheroid configuration with relatively small cross-section, would pass close to each other in its central region. Here interactions between them could certainly occur. However, since the velocities of galaxies near the pericenter of the orbit are sufficiently high, the interaction time is short, the efficiency of interactions would be small, and the merging processes would be rare. This explains the lack of mergers and the lack of strong radio and FIR sources in HCGs. However, the process of sweeping out the gas from member galaxies may be very effective, and spirals would be converted to elliptical or lenticular galaxies. Indeed, the fraction of spiral galaxies in HCGs, $`f_s=0.49`$, is significantly less than in the field (Hickson, Kindle, & Huchra 1988).

## 4. The X-ray emission of the compact groups

It is known that in clusters of galaxies $`L_x\sigma _v^4`$ (Solinger & Tucker 1972, Quintana & Melnick 1982), but groups do have more shallow slope. It has been generally assumed that the reason is the enhanced (by one-two orders of magnitude) X-ray emission of groups. The excess X-ray luminosity of the low-mass groups is explained by the ”mixed emission” scenario (Dell‘Antonio et al. 1994) when the emission from the intragroup plasma is contaminated by a superposition of diffuse X-ray sources corresponding to the hot interstellar medium of the member galaxies.

Tovmassian, Yam & Tiersch (2002) showed that the shallow slope of $`L_x\sigma _v`$ line for groups is due to underestimation of $`\sigma _v`$s. The mean $`b/a`$ of ten RASSCALS (Mahdavi et al. 2000) at the utmost left of the $`L_x\sigma _v`$ graph is equal to $`0.44\pm 0.11`$, and that of the groups at the utmost right is $`0.68\pm 0.19`$. The mean value of $`b/a`$ of four HCGs (Ponman et al. 1996) located most remote to the left of the line $`L_x\sigma _v^4`$ is equal to $`0.20\pm 0.05`$, while that of the rest 18 groups is equal to $`0.44\pm 0.18`$. The K-S test rejected with the significance levels $`\alpha =0.0069`$ and $`\alpha =0.0082`$ the hyphotesis that in both cases the compared distributions are of the same parent distribution. Hence, the groups located to the left of the $`L_x\sigma _v^4`$ line on the $`L_x\sigma _v`$ graph have the smallest $`b/a`$ ratios. They are oriented close to the orthogonal to the line of sight. For this reason their measured $`\sigma _v`$ are smaller of the corresponding real value. Location of such groups on the left side of the $`L_x\sigma _v^4`$ line creates the impression of the more shallow slope of the $`L_x\sigma _v`$ correlation. Hence, not the X-ray luminosities of the CGs are higher than it is expected by the corresponding law for clusters of galaxies, but the $`\sigma _v`$s of them are underestimated. Thus, consideration of geometrical effect solves the longstanding problem of the X-ray emission of groups of galaxies.

## 5. Conclusions

It is shown that $`\sigma _v`$s of HCGs are correlated with their elongation (Tovmassian, Martinez & Tiersch 1999). It means that member galaxies in a group move preferentially along its elongation. It is concluded that members of a HCG most probably rotate in elongated orbits around its gravitational center. Other two possible explanations: the departure of member galaxies in opposite directions, and infall of LG galaxies upon the CG from only opposite directions are ruled out (Tovmassian 2001, 2002).

The finding that HCGs contain other members distributed along the elongation of the corresponding groups (Tovmassian 2001, 2002; Tovmassian, Yam, & Tiersch 2001), and that their $`\sigma _v`$, as that of the proper members of HCGs, correlates with the ellipticity of the whole system (Tovmassian & Chavushyan 2000) shows that HCGs are the cores of gravitationally bound poor galaxy groups.

Hence, HCGs are more stable systems, than it has been assumed. They have elongated space configuration, contain more members located at relatively large distances from them. The member galaxies most probably rotate around the gravitational center of the corresponding group. Elongated space configuration of HCGs, and regular rotation of their members around the corresponding gravitational center are in agreement with the observed presence of galaxies with signs of interaction, and smaller relative content of spirals. The lack of apparently merged galaxies is also explained.

It is shown that the X-ray luminosity of CGs is not enhanced and obeys the $`L_x\sigma _v^4`$ found for clusters of galaxies. The discrepancy is due to geometrical effect.

All members of elongated groups orientation of which is close to the line of sight are seen near to each other on sky, though the distances between them in space may be high enough. Such systems may often be recognized as poor groups or even poor clusters. If orientation of elongated group is nearly orthogonal to the line of sight, the group would be detected as a CG in the case if its bright members happen to be close to each other on sky during regular rotation around the gravitational center of the group.


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# Alpha-decay Rates of Yb and Gd in Solar Neutrino Detectors

## Abstract

The $`\alpha `$-decay rates for the nuclides 168,170,171,172,173,174,176Yb and 148,150,152,154Gd have been estimated from transmission probabilities in a systematic $`\alpha `$-nucleus potential and from an improved fit to $`\alpha `$-decay rates in the rare-earth mass region. Whereas $`\alpha `$-decay of 152Gd in natural gadolinium is a severe obstacle for the use of gadolinium as a low-energy solar-neutrino detector, we show that $`\alpha `$-decay does not contribute significantly to the background in a ytterbium detector. An extremely long $`\alpha `$-decay lifetime of 168Yb is obtained from calculation, which may be close to the sensitivity limit in a low-background solar neutrino detector.

The solar neutrino problem is an important current subject to be studied in relation to the fundamental physics of neutrino oscillations. After the successful measurements of the solar neutrinos by Super-Kamiokande, SAGE, GALLEX, and SNO, the problem appears to be solved best in terms of oscillation of $`\nu _e`$ into other neutrino flavors. To arrive at the final solution of the solar-$`\nu `$ problem, a real-time measurement of the $`\nu _e`$-energy spectrum including $`pp`$-, 7Be-neutrinos is now of central interest .

The solar neutrino detection requires an extremely low-background measurement with new technologies. Raghavan  has suggested a flavor-specific detection scheme with low thresholds for the real-time detection of solar neutrinos. The neutrino captures $`\nu _e+^{176}\mathrm{Yb}e^{}+^{176}\mathrm{Lu}^{}`$ and $`\nu _e+^{160}\mathrm{Gd}e^{}+^{160}\mathrm{Tb}^{}`$ are based on charged current mediated Gamow-Teller transitions. For the identification of a neutrino capture event a delayed coincidence between a prompt $`e^{}`$ and a $`\gamma `$-ray from the decay of a nanosecond isomer in 176Lu or 160Tb is used. For both suggested nuclei, 176Yb and 160Gd, one finds sufficient Gamow-Teller strength at low energies and a nanosecond isomer which is populated in the neutrino capture reaction. Typical detection rates of solar neutrinos are of the order of ten counts per year and per ton of detector material .

A new solar neutrino detector using Yb materials has been proposed in LGNS at Gran Sasso , and sources of background for such a detector are presently being studied . The $`\alpha `$-decay from the material in a solar-$`\nu `$ detector is a possible serious problem to pollute the spectrum consisting of rare neutrino events. For example, it has turned out that Gd material is not suitable for a solar-$`\nu `$ detector; the 152Gd isotope decays by $`\alpha `$ emission with a half-life of $`T_{1/2}=1.08\times 10^{14}`$ years, and is followed by the subsequent 148Sm $`\alpha `$-decay with $`T_{1/2}=7\times 10^{15}`$ years. The number of 152Gd atoms included in the natural Gd metal with 20 tons amounts to $`1.5\times 10^{26}`$ atoms. The decay rate calculated by the well-known radioactive decay formula

$$\frac{dN}{dt}=N_0\lambda e^{\lambda t}$$
(1)
amounts to about 30,000 counts/sec for the 20 ton Gd material. This is a huge decay rate, which decreases the reliability of the coincidence events due to a large number of background $`\alpha `$-signals and due to accidental coincidences even in the case of a narrow time gate less than $`10^8`$ seconds for coincidence.

Recently, ytterbium has been suggested as material for a solar-$`\nu `$ detector. The Q-values of $`\alpha `$-particle emission for all the Yb isotopes are positive, but relatively small. Hence, each Yb isotope must have an extremely long half-life although there has been no report on the $`\alpha `$-decay lifetime in literature. Such half-lifes may be measurable with a large mass detector like a solar-$`\nu `$ detector. If the half-life of some Yb isotope is relatively short, the $`\alpha `$-decay may cause a significant background in the analysis of the obtained neutrino data. Therefore, it is important to estimate the $`\alpha `$-decay rates of the Yb isotopes and to compare them with the solar neutrino rates. Recently, Gamow-Teller strengths in the inverse $`\beta `$ transition 176Yb $``$ 176Lu were studied, and it has been concluded that Yb-based detectors are well-suited for the real-time spectroscopy of the sub-MeV solar neutrinos .

There are several parameterizations for $`\alpha `$-decay rates available mainly for nuclei in the region of $`Z84`$ . The predictions from these parameterizations usually show small deviations for experimentally available decay rates. However, there often happen large discrepancies, up to ten orders of magnitude, between the predictions for extremely small decay rates (corresponding to small $`Q_\alpha `$ values). In this report, we wish to discuss the $`\alpha `$-decay rates of Yb and Gd isotopes in the rare earth nuclei.

The lifetime of $`\alpha `$-decay was first formulated by Geiger and Nuttall . The probability of $`\alpha `$-particle emission, $`W`$, can be expressed as

$$W=p_\alpha \nu T,$$
(2)
where $`p_\alpha `$ is the probability of finding an $`\alpha `$-particle in a nucleus, $`\nu `$ the frequency of an $`\alpha `$-particle appearing at the wall of a nucleus, and $`T`$ is the transmission coefficient for the tunnelling effect. The half-life $`T_{1/2}`$ can be parameterized  as

$$log_{10}T_{1/2}=a_1+log_{10}\frac{\sqrt{Q_\alpha }}{A^{1/3}}+a_2\sqrt{Z_dA^{1/3}}+a_3\frac{Z_d}{\sqrt{Q_\alpha }},$$
(3)
with the half-life $`T_{1/2}`$ in years, the $`Q`$-value for $`\alpha `$-decay $`Q_\alpha `$ in MeV, and the mass (proton, neutron) numbers $`A`$ ($`Z,N`$) of the parent nucleus and $`A_d=A4`$ ($`Z_d=Z2`$, $`N_d=N2`$) of the daughter nucleus.

Since the data fittings in most of Refs.  are focused on the $`\alpha `$-decay for the nuclei with $`Z>80`$, we tried to fit the $`\alpha `$-decay half-lives for nuclei in the rare earth region separately. The data for the half-lives of the $`\alpha `$-decay nuclei in the rare earth region were fitted using Eq. (3) with $`a_1`$, $`a_2`$, and $`a_3`$ as three parameters. All $`Q_\alpha `$ values have been taken from the mass table of Audi and Wapstra . The best fitting parameters, $`a_1`$, $`a_2`$, and $`a_3`$ are $`a_1=34.577`$, $`a_2=1.2685`$, and $`a_3=1.7336`$, respectively. The $`\alpha `$-decay half-lives are found to be well fitted as can be seen from Fig. 1. The $`\chi ^2`$ per degree of freedom has been significantly improved. In our 3-parameter fit $`\chi ^2`$ is reduced by a factor of about 4 compared to the 2-parameter fit of Ref. , and by a factor of about 2 compared to the 2-parameter fit of Refs.  which is based on the model of Bethe . These 2-parameter fits are given by

$$log_{10}T_{1/2}=(9.54Z_d^{0.6}/\sqrt{Q_\alpha })58.87$$
(4)
and

$$log_{10}T_{1/2}=1.598(Z_d/\sqrt{Q_\alpha }Z_d^{2/3})27.44$$
(5)
Tables I and II show the expected half-lives for the Yb and Gd isotopes. The experimental half-life of $`1.1\times 10^{14}`$ years for 152Gd agrees with the result of the present fitting within a factor of 1.4. However, the predictions from the two parameter fittings by Brown  and Refs.  differ by three orders of magnitude. A similar agreement is also found for 148Gd and 150Gd. Again there are strong deviations between the predictions mainly given from the fits of $`\alpha `$-decay rates for nuclei with $`Z84`$ . Here, one can address the question that the descrepancy may come from the deformation effect on $`\alpha `$-decay for the rare earth nuclei. But, it should be noted that the most nuclei with $`Z>84`$ are deformed as well, and the influence of nuclear deformation deos not change the half-life by an order of magnitude (see discussion below).

Our prediction for the different quasi-stable Yb isotopes varies from $`T_{1/2}=4.5\times 10^{24}`$ years for 168Yb to $`T_{1/2}=6.2\times 10^{95}`$ years for 176Yb. The parameterizations from literatures are between one order of magnitude (168Yb) smaller  (larger ) to five orders of magnitude (176Yb) smaller  (larger ). Note that no useful prediction for the relevant $`\alpha `$-decay half-life of 168Yb can be derived from Refs.  because their predictions differ by more than three orders of magnitude. Of course, the calculated half-lives of 172,173,174,176Yb exceed any measurable range. But, the excellent agreement between the new fit and the half-lives from the folding potential calculations (see below) gives us some confidence that our predictions are reliable in a very broad range of half-lives (where other extrapolations show huge deviations).

Because of these large discrepancies between the extrapolations of the various parameterizations, we applied the semi-classical model of Gurvitz and Kälbermann  together with the systematic folding potentials of Atzrott et al. . The required nuclear densities were derived from measured charge density distributions . When no measured charge distribution was available, the measured distribution of a neighboring isotope was used with an adjusted radius parameter $`RA^{1/3}`$. This model was already successfully used to calculate the $`\alpha `$-decay properties of neutron-deficient so-called $`p`$-nuclei in .

In the semi-classical model, the $`\alpha `$-decay width $`\mathrm{\Gamma }_\alpha `$ is given as :

$$\mathrm{\Gamma }_\alpha =PF\frac{\mathrm{}^2}{4\mu }\mathrm{exp}\left[2_{r_2}^{r_3}k(r)𝑑r\right]$$
(6)
with the preformation factor $`P`$, the normalization factor $`F`$

$$F_{r_1}^{r_2}\frac{dr}{k(r)}=1$$
(7)
and the wave number $`k(r)`$

$$k(r)=\sqrt{\frac{2\mu }{\mathrm{}^2}\left|Q_\alpha V(r)\right|},$$
(8)
where $`\mu `$, $`Q_\alpha `$, and $`r_i`$ are the reduced mass, the $`\alpha `$-decay energy, and the classical turning points, respectively. For $`0^+0^+`$ $`s`$-wave decay, the inner turning point is at $`r_1=0`$. $`r_2`$ varies from about 7 to 9 fm, and $`r_3`$ varies up to about 350 fm for the lowest $`Q_\alpha `$ value. The decay width $`\mathrm{\Gamma }_\alpha `$ is related to the half-life by the well-known relation $`\mathrm{\Gamma }_\alpha =\mathrm{}\mathrm{ln}2/T_{1/2}`$. For the odd Yb isotopes, an additional centrifugal potential was used. The preformation factors $`P`$ were estimated from the systematic trend of $`P`$ shown in Fig. 2 of Ref.  leading to $`P=(4.0\pm 0.8)`$ % for the Yb isotopes and $`P=(10.4\pm 2.5)`$ % for the Gd isotopes. Larger $`P`$ values can be expected around the shell closures $`N=82`$ and $`N=126`$, whereas smaller values for $`P`$ are found in between. The results of this model are listed in Tables I and II. They are in good agreement with our new fits in the rare earth region. Therefore, the newly determined $`\alpha `$-decay formula can be used for predictions in the rare earth region with very limited uncertainties.

A systematic study of $`\alpha `$-decay half-lives  using the same model  but specially shaped potentials is in rough agreement with our results for the Gd isotopes (8th line in Table II). Unfortunately, the quasi-stable Yb isotopes are not considered in Ref. .

There are several sources of uncertainties for the presented predictions for the half-lives of the Yb and Gd isotopes. Because of the roughly exponential dependence of the tunneling probability on the $`\alpha `$ decay energy $`Q_\alpha `$, a factor $`f(\mathrm{\Delta }Q_\alpha )`$ has been calculated by which the half-lives are shorted (enlarged) if $`Q_\alpha `$ is increased (decreased) by its uncertainty $`\mathrm{\Delta }Q_\alpha `$. This factor $`f(\mathrm{\Delta }Q_\alpha )`$ is given in Tables I and II. Typical uncertainties remain within 40 % with the exception of 176Yb where the very low $`Q_\alpha `$ and its 4 keV uncertainty lead to an uncertainty of $`f(\mathrm{\Delta }Q_\alpha )=3.61`$. This uncertainty is common to all predictions in this work and also in Refs. .

The uncertainties of the predictions from the 3-parameter fit in this work are smaller than in the previous 2-parameter fits because of the improved $`\chi ^2`$ value. The average deviation for $`log_{10}T_{1/2}`$ in our fit is about 0.5 corresponding to an average deviation of a factor of 3. Therefore, a typical uncertainty of a factor of 3 can be expected for our predicted half-lives. The uncertainties in the coefficients $`a_1`$, $`a_2`$, and $`a_3`$ lead to minor unertainties compared to the average deviation of a factor of 3.

In the case of the folding potential calculations, the predicted values depend sensitively on the average preformation factors derived from the systematics in Ref. . Typical uncertainties of $`P`$ are of the order of $`2030`$ % which lead to identical uncertainties for the predicted half-lives. Together with the uncertainties of $`Q_\alpha `$, this leads to an overall uncertainty of better than a factor of two for the folding potential predictions.

It is well-known that nuclei in the rare earth region show strong deformations with typical deformation parameters in the order of $`\beta _20.3`$  which may lead to additional uncertainties. The influence of deformation on the decay probabilities has been analyzed recently in Refs. . In Ref. , it is stated that various calculations of the half-lives agree within a factor of 4 with the spherical result. In Ref. , it is suggested that the deformation effect enhances the decay probability by roughly a factor of 2, whereas in Ref.  the decay probability for deformed nuclei is reduced by a factor less than 2. In Ref. , the deformation effect leads only to small variations of the half-lives. The good quality of our fit to the decay data in the rare earth region confirms that the influence of deformation on the $`\alpha `$-decay half-lives remains relatively small compared to the uncertainties that arise from the predictions of our and of previous fits .

In summary, we estimated the half-lives of $`\alpha `$-decay for the Gd and Yb isotopes. Our predictions from the new fit in the rare-earth region and from the folding potential calculations agree within their uncertainties discussed above, whereas previous fits show large deviations especially for low $`Q_\alpha `$ values and long half-lives. The “short” half-life of 152Gd of $`T_{1/2}=1.1\times 10^{14}`$ years leads to serious background problems in a neutrino detector. The estimated half-life for 168Yb is between $`4.5\times 10^{24}`$ years and $`1.1\times 10^{25}`$ years. If this predicted half-life is correct, the LENS detector with a mass of 20 tons of natural Yb will detect about 6$``$14 counts/year for $`\alpha `$-particle emission with $`Q_\alpha `$=1.951 MeV from 168Yb decay, being negligble compared with the solar-$`\nu `$ events. This low rate causes definitely no serious background problem. However, the longest $`\alpha `$-decay radioactivity so far measured in the past may be found in a low-background detector designed for a real-time solar-$`\nu `$ spectroscopy.


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# Scaling the spin densities separately in density functional theory

## I Introduction

Density functional theory combines accuracy and celerity in a computational scheme which has long been used by solid state physicists and has become popular in quantum chemistry Kb99 . The Hohenberg-Kohn theorem HK64  demonstrates that the electron density uniquely characterizes a ground state electronic structure problem so that the total energy is a functional of the density. This idea suggests the computationally expedient Kohn-Sham scheme KS65  where only one part of the total energy functional must be approximated. This is the exchange-correlation energy, $`E_{\mathrm{XC}}`$, and the calculational accuracy of density functional theory is limited by the accuracy of approximations to $`E_{\mathrm{XC}}`$; therefore, improvements in this functional are of great import.

Exact constraints limit the possible forms of approximations to $`E_{\mathrm{XC}}`$ and provide guidance for the construction of approximations PBE96 . For total electron density functionals, Levy and Perdew LP85  discovered a set of important scaling and integral requirements that the exact functional must satisfy. They introduced the concept of uniform coordinate density scaling. This scaling takes a density $`n(𝐫)`$ into

$`n_\gamma (𝐫)`$ $`=`$ $`\gamma ^3n(\gamma 𝐫),0\gamma <\mathrm{},`$ (1)
and is a natural way to explore the behavior of density functionals. Many properties of the exact functional have been found by studying its behavior under this scaling L91 ; ZLP93 ; LGb95 . For example, the exchange energy changes as

$$E_\mathrm{X}[n_\gamma ]=\gamma E_\mathrm{X}[n].$$
(2)
All commonly-used approximations such as the local density approximation (LDA), the generalized gradient approximation (GGA), and hybrids of GGA with exact exchange B93  satisfy this relation, some by construction. But for correlation, only inequalities can be derived,

$$E_\mathrm{C}[n_\gamma ]>\gamma E_\mathrm{C}[n](\gamma >1),$$
(3)
which some approximations satisfy PW92 ; PBE96  while others do not LYP88 . Levy and Perdew further showed that translational invariance implies virial theorems relating potentials to energies. An example is

$$E_\mathrm{X}[n]=d^3rn(𝐫)𝐫v_\mathrm{X}[n](𝐫)$$
(4)
with a more complicated corresponding relation for correlation. The virials have been used to construct energy densities directly from potentials CLB98 . Exact statements about exact functionals are nontrivial and extremely useful in the construction and analysis of approximate functionals. Functionals that violate these exact conditions are unlikely to give reliable and physical results when applied to wide ranges of materials.

On the other hand, modern density functional calculations do not employ density functionals but rather use spin-density functionals. The basic idea is to replace $`E_{\mathrm{XC}}[n]`$ with $`E_{\mathrm{XC}}[n_{},n_{}]`$ so that the universal functional depends explicitly on both the up and down spin electron densities. Formal justification for this scheme was first given by von Barth and Hedin BH72  and later by Rajagopal and Calloway RC73  although some fundamental questions remain CV0 . There are several compelling reasons for using spin density functionals instead of total electron density functionals. Spin density functionals can more accurately describe systems with odd numbers of electrons JGP93 . They also allow the treatment of electrons in collinear magnetic fields and yield magnetic response properties MM0 . Accurate calculation of these properties would be far more difficult in total-density functional theory, because a local spin density functional is a non-local total density functional. One cannot exaggerate how useful spin density functional theory has been in accurately and efficiently calculating physical properties.

To help develop improved spin-density functionals, it would be of great interest to develop a formalism that probes the spin dependence of functionals and yields exact conditions about their spin-dependence. Here, we investigate whether scaling techniques developed for total density functionals can be generalized to spin density functional theory. Towards this end, we generalize uniform coordinate scaling of the density, Eq. (1) , to separate scaling of spin-densities:

$`n_\alpha (𝐫)`$ $`=`$ $`\alpha ^3n_{}(\alpha 𝐫),0\alpha <\mathrm{}`$
$`n_\beta (𝐫)`$ $`=`$ $`\beta ^3n_{}(\beta 𝐫),0\beta <\mathrm{}.`$ (5)
According to this scheme, a spin-unpolarized system becomes spin-polarized for $`\alpha \beta `$. There are many other ways we could have chosen to alter the spin densities. For example, we could require that the total density remain constant while the polarization changes. However, such a transformation would require introduction of ensembles because fractions of electrons would be changing spin. The present scheme is simply the logical extension of coordinate scaling to separate spin densities.

A principal result of this work is that, under such a transformation, a spin dependent virial theorem holds true. This theorem can be used to carefully check the convergence of spin-density functional calculations. It also provides a method for calculating the exact dependence of the correlation energy on spin-density for model systems for which accurate Kohn-Sham potentials have been found. Finally, it can be integrated over the scale factor $`\alpha `$ to give a new formal expression for the functional, $`E_{\mathrm{XC}}`$.

Considerable progress has been made in density functional theory by writing $`E_{\mathrm{XC}}`$ as an integral over a coupling constant $`\lambda `$ in what is called the adiabatic connection relationship LP75 ; GL76 . For example, the success of hybrid functionals such as B3LYP B93 ; Bb93  can be understood in terms of this adiabatic connection BEP97 ; PEB96 . The adiabatic connection is simply related to uniform coordinate scaling Wb97 ; B97 . By analogy, we relate spin scaling to a spin-coupling constant integration, and we define a suitable generalization for this definition with a coupling constant for each spin density.

We illustrate our formal results with several cases. For the uniform electron gas, we can perform this scaling essentially exactly. We show how this transformation relates energies to changes in spin-polarization. In this case, considerable care must be taken to deal with the extended nature of the system. We also show the results of spin scaling densities of small atoms using presently popular approximations. We close with a discussion of the fundamental difficulty underlying this spin scaling approach.

Throughout, we use atomic units ($`e^2=\mathrm{}=m_e=1`$), so that all energies are in Hartrees and all lengths in Bohr radii. We demonstrate all scaling relationships by scaling the up spin densities. Results for scaling the down spin are obtained in a similar fashion. Just change the spin label!

## II Separate spin scaling theory

The first interesting property of the spin scaling transformation, Eq. (5), is that it conserves the total number of electrons globally even though the scaled spin density might tend towards zero at any point. As $`\alpha `$ diminishes, the two spin densities occupy the same coordinate space, but on two very distinct length scales. Even when $`\alpha 0`$, the up electrons do not vanish, but are merely spread over a very large volume. The scaled density presumably then has vanishingly small contribution to the correlation energy. For finite systems, we can consider this limit as the effective removal of one spin density to infinitely far way. We will discuss what this means for extended systems later when we treat the uniform gas.

Another interesting property of the spin scaling transformation is that a scaling of one spin density can always be written as a total density scaling plus an inverse spin scaling of the other spin; that is

$$E_{\mathrm{XC}}[n_\alpha ,n_{}]=E_{\mathrm{XC}}[\{n_{},n_{1/\alpha }\}_\alpha ]$$
(6)
where the parenthesis notation on the right indicates scaling the total density. Thus, without loss of generality, we need only scale one spin density.

To understand what happens when a single spin density is scaled, we first study exchange. Because the spin up and down Kohn-Sham orbitals are independent, the exchange energy functional can be split into two parts, one for each spin PK98 . The scaling relationships for total density functional theory generalize for each term independently. For an up spin scaling, we find

$`E_\mathrm{X}[n_\alpha ,n_{}]`$ $`=`$ $`{\displaystyle \frac{1}{2}}E_\mathrm{X}[2n_\alpha ]+{\displaystyle \frac{1}{2}}E_\mathrm{X}[2n_{}]`$ (7)
$`=`$ $`{\displaystyle \frac{\alpha }{2}}E_\mathrm{X}[2n_{}]+{\displaystyle \frac{1}{2}}E_\mathrm{X}[2n_{}].`$
When $`\alpha 0`$, we are left with only the down contribution to exchange. Separate spin scaling allows us to extract the contribution from each spin density separately, e.g., $`dE_\mathrm{X}[n_\alpha ,n_{}]/d\alpha `$ at $`\alpha =1`$ is the contribution to the exchange energy from the up density. A plot of $`E_\mathrm{X}[n_\alpha ,n_{}]`$ versus $`\alpha `$ between 0 and 1 yields a straight line and is twice as negative at 1 as at 0.

Separate spin-scaling of the correlation energy is more complicated. Unlike $`E_\mathrm{X}[n_{},n_{}]`$, $`E_\mathrm{C}[n_{},n_{}]`$ cannot trivially be split into up and down parts. The Levy method of scaling the exact ground-state wave-function does not yield an inequality such as Eq. (3) because the spin-scaled wave-function is not a ground-state of another Coulomb-interacting Hamiltonian. Nor does it yield an equality as in the spin-scaled exchange case, Eq. (7), because the many-body wave-function is not simply the product of two single spin wave-functions. In both cases, the two spins are coupled by a term $`1/|𝐫\alpha 𝐫^{}|`$.

To obtain an exact spin scaling relationship for $`E_{\mathrm{XC}}`$, we take a different route. Consider a change in the energy due a small change in the up-spin density:

$$\delta E_{\mathrm{XC}}=E_{\mathrm{XC}}[n_{}+\delta n_{},n_{}]E_{\mathrm{XC}}[n_{},n_{}].$$
(8)
Use $`v_{\mathrm{XC}}(𝐫)=\delta E_{\mathrm{XC}}/\delta n_{}(𝐫)`$ to rewrite $`\delta E_{\mathrm{XC}}`$ as

$$\delta E_{\mathrm{XC}}=d^3r\delta n_{}(𝐫)v_{\mathrm{XC}}[n_{},n_{}](𝐫).$$
(9)
to first order in $`\delta n_{}`$. Now, consider this change as coming from the following scaling of the density, $`n_\alpha (𝐫)=\alpha ^3n_{}(\alpha 𝐫)`$, where $`\alpha `$ is arbitrarily close to one. The change in the density is related to the derivative of this scaled density:

$`{\displaystyle \frac{dn_\alpha (𝐫)}{d\alpha }}|_{\alpha =1}=3n_{}(𝐫)+𝐫n_{}(𝐫).`$ (10)
Use Eqs. (9) and (10), and integrate by parts to find

$$\frac{dE_{\mathrm{XC}}[n_\alpha ,n_{}]}{d\alpha }|_{\alpha =1}=d^3rn_{}(𝐫)𝐫v_{\mathrm{XC}}[n_{},n_{}](𝐫).$$
(11)
Eq. (11) is an exact result showing how $`dE_{\mathrm{XC}}/d\alpha |_{\alpha =1}`$ can be extracted from the spin densities and potentials. For an initially unpolarized system, $`n_{}=n_{}=n/2`$, and $`v_{\mathrm{XC}}=v_{\mathrm{XC}}=v_{\mathrm{XC}}`$. Thus the right-hand-side of Eq. (11) becomes half the usual virial of the exchange-correlation potential. This virial is equal to $`dE_{\mathrm{XC}}[n_\alpha ]/d\alpha |_{\alpha =1}=E_{\mathrm{XC}}+T_\mathrm{C}`$. $`T_\mathrm{C}`$ is the kinetic contribution to the correlation energyLP85 . Thus, for spin-unpolarized systems,

$$\frac{dE_\mathrm{C}[n_\alpha ,n_{}]}{d\alpha }|_{\alpha =1}=\frac{1}{2}\left(E_\mathrm{C}+T_\mathrm{C}\right).$$
(12)
For initially polarized systems, there is no simple relation between the two types of scaling.

To generalize Eq. (11) to finite scalings, simply replace $`n_{}`$ on both sides by $`n_\alpha `$, yielding:

$$\frac{dE_{\mathrm{XC}}[n_\alpha ,n_{}]}{d\alpha }=\frac{1}{\alpha }d^3rn_\alpha (r)𝐫v_{\mathrm{XC}}[n_\alpha ,n_{}](𝐫).$$
(13)
We can then write the original spin-density functional as a scaling integral over this derivative:

$$E_{\mathrm{XC}}[n_{},n_{}]=\underset{\alpha 0}{lim}E_\mathrm{C}[n_\alpha ,n_{}]+_0^1𝑑\alpha \frac{dE_{\mathrm{XC}}[n_\alpha ,n_{}]}{d\alpha }.$$
(14)
This is a new expression for the exchange-correlation energy as an integral over separately spin-scaled densities where the spin-scaled density is scaled to the low-density limit. With some physically reasonable assumptions, we expect

$$\underset{\alpha 0}{lim}E_\mathrm{C}[n_\alpha ,n_{}]=E_\mathrm{C}[0,n_{}].$$
(15)
For example, if the anti-parallel correlation hole vanishes as rapidly with scale factor as the parallel-spin correlation hole of the scaled density, this result would be true. Numerical results indicate that this is the case for the approximate functionals used in this paper. Nevertheless, we have not proven Eq. (15) here.

A symmetric formula can be written down by scaling the up and down spins separately and averaging:

$`E_{\mathrm{XC}}`$ $`[n_{},n_{}]={\displaystyle \frac{1}{2}}\underset{\alpha 0}{lim}\left(E_{\mathrm{XC}}[n_\alpha ,n_{}]+E_{\mathrm{XC}}[n_{},n_\alpha ]\right)`$ (16)
$`+{\displaystyle \frac{1}{2}}{\displaystyle _0^1}𝑑\alpha {\displaystyle d^3rn_\alpha (𝐫)𝐫v_{\mathrm{XC}}[n_\alpha ,n_{}](𝐫)}`$
$`+{\displaystyle \frac{1}{2}}{\displaystyle _0^1}𝑑\beta {\displaystyle d^3rn_\beta (𝐫)𝐫v_{\mathrm{XC}}[n_{},n_\beta ](𝐫)}.`$
This result is the spin density functional generalization of spin-decomposition, coordinate scaling, and the virial theorem. Each of these ideas yields separate results for pure exchange or uniform coordinate scaling, but all are combined here. Notice that the potentials depend on both spins, one scaled and the other unscaled. This reflects the difficulty in separating up and down spin correlations.

The proof of Eq. (16) is true for exchange-correlation, but in taking the weakly-correlated limit, the result also holds true for exchange. In the exchange case, Eq. (16) reduces to Eq. (7) with equal contributions from the limit terms and the virial contributions. To obtain this result, recall how $`E_\mathrm{X}`$ scales, Eq. (2). Since the energy contribution from each spin is separate and since the scaling law is linear, the limits in the first two terms of Eq. (16) are doable without any extra physical assumptions. The virial terms are a bit more difficult to handle as the exchange potentials change under scaling. In the end, the first two terms contribute half the exchange energy while the virial terms contribute the other half.

## III Uniform gas

To illustrate the effect of spin scaling, we examine the uniform electron gas, a system for which we have essentially exact results. Great care must be taken to define quantities during separate spin-scaling of extended systems. Begin with a spin-unpolarized uniform electron gas of density $`n`$ and Wigner-Seitz radius $`r_s=(3/4\pi n)^{\frac{1}{3}}`$. When one spin density is scaled, the system becomes spin-polarized, and relative spin-polarization is measured by

$$\zeta =\frac{n_{}n_{}}{n_{}+n_{}}.$$
(17)
We assume that for a spin-polarized uniform system, the exchange-correlation energy per electron, $`ϵ_{\mathrm{XC}}^{\mathrm{unif}}(r_s,\zeta )`$, is known exactly. We use the correlation energy parameterization of Perdew and Wang PW92  to make our figures.

To perform separate spin scaling of this system, we focus on a region deep in the interior of any finite but large sample. A simple example is a jellium sphere of radius $`R>>r_s`$. The correlation energy density deep in the interior will tend to that of the truly translationally invariant uniform gas as $`R\mathrm{}`$. At $`\alpha =1`$, we have an unpolarized system with $`n_{}=n_{}=n/2`$. The up-spin scaling, $`n_{}=\alpha ^3n/2`$, changes both the total density and the spin-polarization. Deep in the interior

$$r_s(\alpha )=r_s\left(\frac{2}{1+\alpha ^3}\right)^{1/3}$$
(18)
where $`r_s`$ is the Seitz radius of the original unpolarized gas, and

$$\zeta (\alpha )=\frac{\alpha ^31}{\alpha ^3+1}.$$
(19)
The energy density here is then

$$e_{\mathrm{XC}}(\alpha )=e_{\mathrm{XC}}^{\mathrm{unif}}(n_\alpha ,n_{})=e_{\mathrm{XC}}^{\mathrm{unif}}(r_s(\alpha ),\zeta (\alpha )),$$
(20)
and the energy per particle is

$$ϵ_{\mathrm{XC}}(\alpha )=e_{\mathrm{XC}}(\alpha )/n(\alpha )$$
(21)
where $`n(\alpha )`$ is the interior density.

To illustrate the effects of this spin scaling, consider the simple exchange case. Deep in the interior, we have a uniform gas of density $`n_\alpha `$ and $`n_{}`$, and the energy densities of these two are given by Eq. (7), since the integrals provide simple volume factors. The Slater factor of $`n^{4/3}`$ in the exchange density of the uniform gas produces a factor of $`(1+\alpha ^4)`$. When transforming to the energy per electron, there is another factor of $`(1+\alpha ^3)`$ due to the density out front. Thus the exchange energy per electron is

$$ϵ_\mathrm{X}(\alpha )=\left(\frac{1+\alpha ^4}{1+\alpha ^3}\right)ϵ_\mathrm{X}^{unpol.}(n)$$
(22)
This variation is shown in Fig. 1. This result may appear to disagree with Eq. (7), but it is valid deep in the interior only. To recover the total exchange energy, one must include those electrons in a shell between $`R`$ and $`R/\alpha `$ with the full polarized uniform density $`\alpha ^3n/2`$. The exchange energy integral includes this contribution, and then agrees with Eq. (7).

Near $`\alpha =1`$, Eq. (22) yields $`(1+\alpha )ϵ_\mathrm{X}^{unpol.}/2`$, in agreement with a naive application of Eq. (7). This is because, in the construction of the energy from the energy per electron, the factor of the density accounts for changes in the number electrons to first order. So the derivative at $`\alpha =1`$ remains a good measure of the contribution to the total exchange energy from one spin density. On the other hand, as $`\alpha 0`$, the exchange energy per electron in the interior returns to that of the original unpolarized case. This reflects the fact that exchange applies to each spin separately, so that the exchange per electron of the down-spin density is independent of the presence of the up-spin density.

Figure 2 shows the uniform electron gas correlation energy per particle scaled from unpolarized ($`\alpha =1`$) to fully polarized limits ($`\alpha =0`$). Again, the curves become flat as $`\alpha 0`$, because for small $`\alpha `$, there is very little contribution from the up-spins. Now, however, there is a dramatic reduction from $`\alpha =1`$ to $`\alpha =0`$ because of the difference in correlation between unpolarized and fully polarized gases. Note that the correlation changes tend to cancel the exchange variations.

## IV Finite Systems

Next, we examine the behavior of finite systems under separate-spin scaling. We choose the He and Li atoms, to demonstrate the effects on the simplest non-trivial unpolarized and spin-polarized cases. For each system, we solve the Kohn-Sham equations using a specific density functional approximation. The resulting self-consistent densities are then spin scaled and the approximate energies evaluated on the scaled densities using that same functional. Since these are approximate functionals, neither the densities nor the energies are exact. We are unaware of any system, aside from the uniform gas, for which exact spin-scaled plots are easily obtainable. For now, we must compare plots generated from approximate functionals. Even the simple atomic calculations presented here were rather demanding since, especially for very small spin-scaling parameters, integrals containing densities on two extremely distinct length scales are needed.

The He atom (Fig. 3) is spin unpolarized at $`\alpha =1`$. Scaling either spin density gives the same results. The LSD curve gives far too much correlation and does not vanish as $`\alpha 0`$. In the fully scaled limit, we expect, as we have argued in section II, that the correlation energy should vanish. This is because the two electrons are now on very different length scales and so should not interact with each other. The residual value at $`\alpha 0`$ reflects the self-interaction error in LSD for the remaining (unscaled) one-electron density. The PBE curve is on the right scale but also has a residual self-interaction error as $`\alpha 0`$. The BLYP functional B88 ; LYP88  is popular in quantum chemistry and gets both limits correct. However, the functional’s lack of self-interaction error is because the correlation energy vanishes for any fully polarized system. This vanishing is incorrect for any atom other than H or He. Finally, the LSD-SIC curve PZ81  is probably the most accurate in shape (if not quantitatively) since this functional handles the self-interaction error appropriately. We further observe that the curves appear quite different from those of the uniform gas. The atomic curves are much flatter near $`\alpha 1`$ and have appreciable slope near $`\alpha 0`$. This is because these energies are integrated over the entire system, including the contribution from the entire spin-scaled density, whereas the energy densities in the uniform gas case were only those in the interior.

Quantitative results are listed in Table 1. The exact He values, including the derivative at $`\alpha =1`$, using Eq. (12), were taken from Ref. UG94 ; FTB00 . Note that PBE yields the most accurate value for this derivative. The BLYP correlation energy is too flat as function of scale parameter. BLYP produces too small a value for $`T_\mathrm{C}`$ leading to a lack of cancellation with $`E_\mathrm{C}`$ and a subsequent overestimate of the derivative at $`\alpha =1`$. LSD-SIC has a similar problem. The LSD value, while far too large, is about 8% of the LSD correlation energy, close to the same fraction for PBE, and not far from exact. However, the important point here is that results from separate spin-scaling are a new tool for examining the accuracy of the treatment of spin-dependence in approximate spin-density functionals.

The Li atom (Figs.4 and 5) is the smallest non-trivial odd-electron atom. We choose the up spin density to have occupation *1s2s*. As the up spin is scaled away, as in Fig. 4, we find a curve very similar to that of He, Fig. 3. The primary difference is the greater correlation energy for $`\alpha =1`$.

On the other hand, scaling away the down-density gives a very different picture, Fig. 5. The most dramatic changes in the correlation energy now occur at small $`\alpha `$. Near $`\alpha 1`$, the system energy is quite insensitive to spin-scaling, especially in GGA. This is exactly opposite to what we have seen for the uniform gas. It is an open question whether this would be observed with the exact functional. For up spin scaling, we expect the correlation energy to vanish as $`\alpha 0`$. But for down spin scaling one expects a finite correlation energy in the limit $`\beta 0`$. The two spin-up electrons remain and are still correlated. In this case, the BLYP functional errs noticeably since it predicts no correlation energy for the remaining two electrons.

Quantitative results for Li are given in Table 2. The exact result for $`E_\mathrm{X}`$ is the $`E_\mathrm{X}`$ of a self consistent OEP calculation. Using the highly accurate energy prediction from DHCUF91 , we deduce the exact $`E_\mathrm{C}=E_TE_{T,OEP}`$. The other exact results are not extractable from the literature here, but could be calculated from known exact potentials and densities MZ95 . Even in this simple case, an SIC calculation is difficult. For the up-spin density, one would need to find the *1s* and *2s* orbitals for each value of $`\alpha `$ that yield the spin-scaled densities.

## V Spin adiabatic connection

Here, we define an analog of the adiabatic connection within the spin-scaling formalism. Traditionally, we think of $`\lambda `$ as a parameter in the Hamiltonian, but this way of thinking becomes prohibitively complicated in spin density functional theory. We would have to define three coupling constants: $`\lambda _{}`$, $`\lambda _{}`$, and $`\lambda _{}`$. Even if we did that, it would be non-trivial to relate changes in these coupling constants to changes in the electron density. Instead, we define a relationship between spin-scaling and a spin dependent *coupling parameter*. For total density scaling, the relationship between scaling and evaluating a functional at a different coupling constant is LP85 ; Wb97

$$E_{\mathrm{XC}}^\lambda [n]=\lambda ^2E_{\mathrm{XC}}[n_{1/\lambda }].$$
(23)
The adiabatic connection formula is

$$E_{\mathrm{XC}}=_0^1𝑑\lambda \frac{dE_{\mathrm{XC}}^\lambda }{d\lambda }=_0^1𝑑\lambda U_{\mathrm{XC}}(\lambda ).$$
(24)
By virtue of the Hellmann-Feynman theorem, $`U_{\mathrm{XC}}(\lambda )`$ can be identified as the potential contribution to exchange-correlation at coupling constant $`\lambda `$. The integrand $`U_{\mathrm{XC}}(\lambda )`$ can be plotted both exactly and within density functional approximations, and its behavior lends insight into deficiencies of functionals BPEb97 . For separate spin scaling, we apply the same ideas but now to

$$\mathrm{\Delta }E_{\mathrm{XC}}[n_{},n_{}]=E_{\mathrm{XC}}[n_{},n_{}]E_{\mathrm{XC}}[0,n_{}],$$
(25)
the exchange-correlation energy difference between the physical system and the system with one spin density removed while keeping the remaining spin-density fixed. For polarized systems, this quantity depends on which spin density is removed. We define

$$\mathrm{\Delta }E_{\mathrm{XC}}^\lambda _{}=\lambda _{}^2\mathrm{\Delta }E_{\mathrm{XC}}[n_{1/\lambda _{}},n_{}]$$
(26)
and

$$\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{})=d\mathrm{\Delta }E_{\mathrm{XC}}^\lambda _{}/d\lambda _{},$$
(27)
so that

$$\mathrm{\Delta }E_{\mathrm{XC}}=_0^1𝑑\lambda _{}\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{}).$$
(28)
This produces a spin-dependent decomposition of the exchange-correlation energy, related to separate spin-scaling rather than total density scaling, with the integral now including the high-density limit. As $`\lambda _{}0`$, exchange dominates, and $`U_{\mathrm{XC}}(\lambda _{})U_\mathrm{X}(\lambda _{})`$ which is just $`E_\mathrm{X}[2n_{}]/2`$ according to the simple results for exchange in Sec. I. Furthermore, in the absence of correlation, $`U_{\mathrm{XC}}(\lambda _{})`$ is independent of $`\lambda _{}`$. This is not true if one uses a naive generalization of Eq. (23).

This spin adiabatic connection formula should prove useful for the improvement of present-day functionals in the same way that the adiabatic connection formula has been useful for improving total density functionals. For example, it might be possible to perform Görling-Levy perturbation theory GL94  in this parameter ($`\lambda _{}`$) or to extract a correlation contribution to kinetic energy Sc96 .

We show the spin adiabatic connection for the He atom in Fig. 6. In generating each adiabatic connection plot, we now take the scaled spin density to the high density limit. The area under each curve is precisely $`\mathrm{\Delta }E_{\mathrm{XC}}`$ for a particular approximation. To get $`E_{\mathrm{XC}}[n_{},n_{}]`$, we must add the contribution from the unscaled spin, $`E_{\mathrm{XC}}[0,n_{}]`$. The spin adiabatic connection curve looks quite similar to the regular adiabatic connection curve: for the He atom, $`\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{})`$ becomes more negative with $`\lambda `$ everywhere and is close to linear. This suggests that the spin-correlation effects are weak for this system, just as the correlation effects are.

To better understand how popular approximations perform, we would like to compare with the exact curve. In principle, this requires a sophisticated wavefunction calculation designed to reproduce the spin-scaled densities at every point in the adiabatic connection curve. Here, we use a simple interpolation that should be highly accurate. Analytic formulae give exact limits for $`\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{})`$. At the small $`\lambda _{}`$ limit, exchange dominates, and we are left with the exchange contribution from the scaled spin to the total energy:

$$\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{}=0)=\frac{1}{2}E_\mathrm{X}[n]$$
(29)
At the other end,

$`\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{}=1)=2E_{\mathrm{XC}}[n_{},n_{}]2E_{\mathrm{XC}}[0,n_{}]`$
$`dE_{\mathrm{XC}}[n_\alpha ,n_{}]/d\alpha |_{\alpha =1}`$ (30)
For a spin-unpolarized two electron system like the He atom, this becomes

$`\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{}=1)=E_\mathrm{X}/2+2E_\mathrm{C}(E_\mathrm{C}+T_\mathrm{C})/2`$
$`(\text{2 electrons},\text{unpol.})`$ (31)
For He at $`\lambda _{}=1`$, $`\mathrm{\Delta }U_{\mathrm{XC}}(\lambda _{})=0.60`$. To approximate the exact curve, we use a (1,1) Padé approximant. The values $`\mathrm{\Delta }U_{\mathrm{XC}}(0)`$, $`\mathrm{\Delta }U_{\mathrm{XC}}(1)`$, and $`\mathrm{\Delta }E_{\mathrm{XC}}`$ fix the three unknown parameters. This pade turns out to be nearly a straight line.

Table 3 shows the exact limits and the limits given by several popular functionals. BLYP reproduces both limits most accurately and is mostly linear. This should come as no surprise as BLYP yields good energies and accounts for He’s self-interaction error (if a bit serendipitously). However, we do not expect such good results from BLYP when using it on Li. For Li, as we have see in section IV, BLYP predicts no correlation energy when only one electron is scaled away. BLYP will fail noticeably and uncontrollably in this case. The LSD functional dramatically underestimates the single spin exchange energy and, therefore, gets the small $`\lambda _{}`$ limit quite wrong. This reflects the usual error for LDA exchange. But notice how well LSD performs performs at $`\lambda _{}=1`$. The value here is only a 3% overestimate of the exact value, much better than the 9% overestimate for the exchange-correlation energy. Furthermore, the LSD derivative as $`\lambda _{}1`$ is almost exact. PBE and LDA-SIC are qualitatively similar, the greater error in LSD-SIC being due to the errors in LSD. Both show a flattening of the curve as $`\lambda _{}0`$, much more than BLYP. Our *exact* curve is too crudely constructed to indicate which behavior is more accurate.

Ideally, we would compare approximations to the exact adiabatic plot for this and other systems such as the Li atom. The plots are not easy to generate. But even so, analysis of the exact limits is sufficient to garner a deeper understanding of how functionals treat and mistreat spin densities.

## VI Conclusions

Both scaling and the adiabatic decomposition formula have proven extremely useful in studying and constructing total density functionals. We have suggested the possibility of scaling spin densities separately, derived a new virial theorem, given new exact results for the He atom, and pointed out the difficulties of deducing exact theorems from this decomposition. While exact calculations are difficult to perform and and exact results appear difficult to prove within this approach, any results would be very useful and likely to improve spin density functional theory’s treatment of magnetic properties.

We close with a significant challenge to developing separate spin scaling. In the total density scaling of Eq. (1), the density is both squeezed (or spread) and is also translated. The squeezing is independent of the choice of origin, but the translation is not. This origin-dependence should not affect the exchange-correlation energy because space is translationally invariant. However, when an individual spin density is scaled, the remaining spin density remains fixed in space. This means the resulting density depends on the choice of origin for the separate spin-scaling. So while $`E_\mathrm{C}[n_\alpha ,n_{}]`$ is a spin-density functional of $`n_\alpha `$ and $`n_{}`$, it is not a pure spin-density functional of the original spin-densities because of this origin dependence. Most likely, a method of transforming away this origin dependence, as found for virial energy densities in Ref. BCL98 , will be needed to make this spin scaling technique more physical and useful. For atoms, we made the obvious choice of origin at the center of the nucleus. Origin dependence will become acute in applications to molecules and even worse for solids. On the other hand, the non-uniform coordinate scaling of Görling and Levy GL92  suffers from the same difficulties for non-spherical densities but has still produced useful limits for approximate density functionals BPL95 .

However, it is important to stress that the spin virial relationship is unaffected by this challenge. For $`\alpha `$ arbitrarily close to 1, the spin-scaled energies are independent of the choice of origin, and these difficulties are irrelevant. The spin virial relationship is an exact constraint and give us a useful measure of how the correlation energy is affected by small changes in the spin densities. It also leads to a natural decomposition of energy changes due to separate spin densities. It should be useful in determining whether calculations are self-consistent for each spin density separately. This might be useful for example in systems where small differences between spin densities are important to calculate properly.

## VII Acknowledgments

We thank Federico Zahariev for useful discussion, and Eberhard Engel for use of his atomic density functional code. This work was supported by the National Science Foundation under grant number CHE-9875091. R. Magyar and T. Whittingham were funded by GAANN fellowships.