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# Of Bounces, Branes and Bounds

## I Introduction

Progress in understanding gravity, whether at a classical, semi-classical or quantum level, often requires a well-defined notion of what constitutes physically realistic matter. With guidance from the observable universe, most physicists would agree on matter that has a positive energy density (or, at least, a limit on the degree of negativity) and that preserves causality (i.e., signals should not exceed the speed of light). Historically speaking, these notions were put on a rigorous footing by the well-known energy conditions of general relativity . From a modern perspective, the most prominently called upon of these constraints is the null energy condition, which can be expressed for perfect-fluid matter as follows:

$$\rho +p0,$$
(1)
where $`\rho `$ is the energy density and $`p`$ is the pressure. Since causality, by itself, further implies that $`|p||\rho |`$***There are, however, subtle examples in which causality can be maintained even if $`|p||\rho |`$ is violated. See the introduction of  for an interesting discussion., the null energy condition really suggests that $`\rho 0`$. (The only possible exception is when $`\rho =p<0`$, which is the well-understood case of a purely anti-de Sitter spacetime.)

At the classical level, the null energy condition holds up relatively well and has, at times, been elevated to almost the status of a fundamental principle. However, classical violations are known to occur; especially in theories that incorporate non-minimally coupled scalar fields, such as inflationary cosmology. At the quantum level, the situation is even worse, as violations of the null condition due to quantum effects are certainly not an uncommon event. (For recent discussions and relevant citations, see .)

In spite of its somewhat dubious status, the null energy condition continues to be utilized in many phases of theoretical gravity research.Sometimes the weak energy condition  is alternatively employed, which is, with the assumption of causality, essentially the same as the null energy condition. The motivating factor for this persistence is that the violations which do occur seem to be relatively small, implying that some sort of bound on negative energy densities must still be in effect. Unfortunately, what this bound should be, precisely, remains conspicuously unclear. (Averaging the energy densities over space and/or time is, however, one distinct possibility .)

If we accept that spacetimes with negative-energy matter can, in principle, exist (thereby rendering the null energy condition as obsolete), then a method of discriminating between the plausible and the implausible becomes a critically important issue. One possible recourse is to appeal to the holographic principle, which is believed to be a fundamental element of any viable theory of quantum gravity . In essence, the holographic principle provides a bound on the amount of information or entropy that can be stored in a given region of spacetime. It thus follows that a clear violation of a suitably defined holographic bound - or some other manifestation of this paradigm, such as a holographically induced $`c`$-theorem  \- should provide ample evidence that a given spacetime is physically unacceptable.Holographic bounds, however, can take on substantially different forms depending on the context. Hence, the applicability of holography in a given situation is not always straightforward. We discuss this point further in Section 2.

There is a caveat that should be considered before one attempts to apply the holographic principle in the above manner. Namely, many formulations of this principle have used the null (or weak) energy condition as an antecedent. For instance, let us consider the covariant holographic bound as proposed by Bousso . Although this bound is believed to have universal validity , it has only been rigorously established under certain conditions ; one of these being the null energy condition. That is to say, the covariant bound might require modifications (albeit, likely minor) if it is to be applied to spacetimes with a limited degree of negative-energy matter. The null (or weak) energy condition also figures prominently in the formulation of holographically induced $`c`$-theorems .

Notable examples of the “holographic discrimination” of exotic spacetimes§§§In this paper, exotic will often be used as a synonym for the presence of negative-energy matter. include recent works by Brustein et al  and McInnes . What is of particular interest is that both of these treatments have employed aspects of holography which nicely circumvent the caveat discussed above. More specifically, the former utilized the causal entropy bound of Brustein and Veneziano , while the latter applied a holographic consistency condition that was first proposed by Bousso and Randall .

In the current paper, our primary objective is a similar type of holographic viability test on a certain class of exotic cosmologies; in particular, we will follow  in utilizing the causal entropy bound . As for the model to be tested, it is essentially a Friedmann-Robertson-Walker (FRW) universe with radiative matter and dark energy, but also containing stiff matter with a negative energy density (i.e., matter for which $`p=\rho <0`$). Such cosmologies are of interest for a couple of reasons. Firstly, they naturally arise in Randall-Sundrum-like brane-world scenarios  for which a three-brane (i.e., “our universe”) is moving in the five-dimensional background of an anti-de Sitter Reissner-Nordstrom black hole.Some other treatments of brane cosmology with a bulk charge can be found in . In this regard, it is useful to keep in mind that, from the perspective of a brane observer, the motion of the brane through the (otherwise) static bulk will appear as either a cosmological contraction or expansion . Secondly, it has been shown that the effective brane cosmology is that of a “bouncing” FRW universe, completely devoid of singularities . Such bounce universes provide an intriguing means of circumventing the theoretical complications of the “big bang” (or “crunch”).

To further motivate the upcoming analysis, let us take note of a recent paper (by the current author) . In this work, we subjected the very same brane-world-induced bounce cosmologies to a holographic litmus test of a different kind. The basis for this test (also see ) was a de Sitter-holographic $`c`$-theorem , which can be viewed as a consequence of the conjectured duality between de Sitter spacetimes and conformal field theories . (It is relevant that the brane worlds in question are assumed to have a positive vacuum energy and, hence, are typically asymptotically de Sitter spacetimes.) Interestingly, the results of  imply that these cosmologies are not physically viable from a holographic perspective. However, because of the caveat discussed above, as well as some interpretative difficulties (elaborated on in Section 5), there is significant doubt as to the reliability of the $`c`$-theorem in this particular context.

The remainder of the paper is organized as follows. In the next section, we discuss the causal entropy bound ; including its historical motivation, the underlying premise and the relevant formalism. In Section 3, we focus on the brane-world scenario of interest; specifically, the pertinent qualitative and quantitative features of the induced FRW cosmologies. However, the formal derivations are left to the earlier works . In Section 4, we rigorously examine the holographic feasibility of these spacetimes by way of the causal entropy bound. Here, it is shown that these bounce cosmologies are indeed viable, provided that the charge (on the bulk black hole) satisfies a lower bound. Finally, in Section 5, we provide a brief summary and discussion; with particular emphasis on interpreting the current findings in view of the paradoxical implications of our prior results .

## II The Causal Entropy Bound

The causal entropy bound  will be central to the subsequent analysis, so let us begin with a brief review of its motivation and then present the relevant formalism.

The holographic principle  suggests that, for a closed system, there will be some finite upper bound on the entropy, $`S`$. On the basis of preserving the generalized second law of thermodynamics , Bekenstein proposed the following bound for a system of limited self-gravity:For the time being, we restrict considerations to a four-dimensional spacetime and set all fundamental constants, except for Newton’s constant ($`G_4`$), equal to unity. In this section, numerical factors (of the order unity) will often be ignored.

$$S<ER,$$
(2)
where $`E`$ is the total enclosed energy and $`R`$ is a characteristic length scale (for instance, the radius in the case of a spherical system). The above can be rewritten as

$$S<\frac{RR_S}{G_4},$$
(3)
where $`R_sG_4E`$ is the Schwarzschild radius of the system. Moreover, because of the condition of limited gravity, $`R>R_S`$ and the Bekenstein bound directly implies

$$S<\frac{R^2}{G_4}\frac{A}{G_4},$$
(4)
where $`AR^2`$ is the surface area. This is just the “usual” form of the holographic bound, which follows from the viewpoint that the entropy within a given volume should be maximized by a black hole of the same size .

In historical retrospect, it was not at all clear as to how the above bounds should be extended to scenarios of strong or potentially strong gravity; in particular, cosmological situations. Prior to the advent of holography, Bekenstein  proposed that, for cosmological purposes, $`R`$ in Eq.(2) should be chosen as the particle horizon. This proposal, however, does lead to contradictions, and so Fischler and Susskind  suggested that Eq.(4) should be modified so that the area of the particle horizon bounds the entropy contained in the past light cone. Although an improvement, the Fischler-Susskind bound still runs into problems, such as during the collapsing phase of a closed universe. Eventually, Bousso  generalized their proposal by considering the entropy bounded by light cones of diminishing cross-sectional area (which can be future and/or past directed depending on the system in question). The Bousso bound has the desirable features of being covariantly defined and having general applicability (i.e., not just cosmological scenarios), and it has yet to be contradicted in any physically realistic situation . Nonetheless, the Bousso bound, which is formulated in terms of null surfaces, can not be universally applied to spacelike regions in any given spacetime.

With regard to the issue of holography in a spacelike cosmological region, an interesting proposal is the so-called Hubble entropy bound  (also see ). This bound is based on a pair of common-sense inputs: (i) the entropy in a given region of space is maximized by the largest black hole which can fit inside and (ii) in a cosmological background, the largest possible stable black hole has a radial size that roughly corresponds to the Hubble horizon ($`H^1`$). By virtue of these observations, it immediately follows that, in a given spacelike region, the entropy should be bounded by the entropy of a Hubble-sized black hole times the number of Hubble-sized spheres that can fit inside of the total volume ($`V`$). That is:

$$S<\frac{H^2}{G_4}\times \frac{V}{H^3}=\frac{VH}{G_4}.$$
(5)
This Hubble entropy bound served as the primary motivation for the causal entropy bound of Brustein and Veneziano . In fact, the causal bound can be viewed as a covariant generalization of the Hubble bound. More specifically, the Hubble horizon is replaced by a “causal connection scale”, $`R_{CC}`$, that can be interpreted as the length scale above which spacetime perturbations are causally disconnected and, therefore, black holes can not (presumably) form. The determination of this length scale is a highly technical process, and we refer the readers to the seminal work  for the details and pertinent citations. Let us, however, quote the result in a form that is readily applicable to a standard (four-dimensional) FRW spacetime (for the covariantly defined equivalent, again see ):

$$R_{CC}^2=\mathrm{Max}[\dot{H}+2H^2+\frac{k}{a^2},\dot{H}+\frac{k}{a^2}].$$
(6)
Here, a dot denotes differentiation with respect to cosmological time ($`t`$), $`a=a(t)`$ is the FRW scale factor, $`H=\dot{a}/a`$ is the Hubble “constant”, and $`k`$ is the usual spatial-curvature parameter. Note that $`k`$ takes on a value of 0, +1 or -1 for a flat, closed or open universe (respectively).

Actually, by assuming a perfect-fluid form for the spacetime matter and applying the well-known relations for the energy density ($`\rho `$) and pressure ($`p`$) ,

$$H^2=\frac{8\pi G_4}{3}\rho \frac{k}{a^2},$$
(7)
$$\dot{H}=4\pi G_4\left(\rho +p\right)+\frac{k}{a^2},$$
(8)
one can translate Eq.(6) into a very convenient form:

$$R_{CC}^2=4\pi G_4\mathrm{Max}[\frac{\rho }{3}p,\rho +p].$$
(9)
It may be surprising that this particular expression has no explicit dependence on the curvature parameter, $`k`$.

Let us now be more explicit with regard to the proposed bound. The total entropy contained in a spacelike hypersurface of volume V should be bounded according to (cf, Eq.(5))

$$S<\beta \frac{VR_{CC}^1}{G_4},$$
(10)
where $`\beta `$ is a numerical factor of the order unity (reflecting the factors left out of Eq.(5) and the inherent ambiguity in bounds of this nature). Note that the causal connection scale can, for the problems of interest, be calculated by way of Eq.(6) or (9).

Although the causal entropy bound has a conjectural status, let us take note of the following supporting evidence: (i) violations of the bound require either trans-Planckian temperatures, matter sources with a negative energy density or an acausal equation of state  (all of which are arguably, but not necessarily, unphysical conditions), (ii) the bound closely follows Bousso’s covariant bound  in situations where they can be compared , (iii) in fact, in its explicitly covariant form , the causal bound is closely related to a condition that was used by Flanagan et al  to derive the Bousso bound, (iv) the causal bound is parametrically equivalent to the various holographic bounds proposed by Verlinde  for a closed, radiation-dominated universe , (v) for conventional cosmologies, the bound essentially translates into $`S<\sqrt{EV/G_4}`$, a form that has also turned up in studies on uncertainty relations  and extensive thermodynamic systems .

It is useful to keep in mind that, although the causal bound works most favorably for positive-energy matter, it can still persist when some of the matter sources have a negative energy density . That is to say, the causal bound can, in principle, be used to test the validity of exotic cosmological models that might otherwise be rejected on the basis of the null energy condition. It is this particular feature of the causal bound that makes it an ideal testing ground for the brane cosmologies discussed below.

## III Induced Brane-World Cosmologies

Let us now formally introduce the model of interest, which can be viewed as a generalization of the Randall-Sundrum brane-world scenario . More specifically, we will consider a 3+1-dimensional (positively curved\**\**\**This condition of positive curvature is for the sake of compliance with the empirical evidence  but is actually inconsequential to the arguments which follow.) brane moving in a 4+1-dimensional bulk spacetime that is otherwise static. Without loss of generality, the bulk geometry can be described by an anti-de Sitter black hole with an electrostatic charge and a constant-curvature horizon . Such black holes are “Reisnner-Nordstrom-like”, but with an arbitrary horizon topology .

In a general sense, the above type of picture is known to lead to a brane dynamical equation that mimics a FRW universe . Moreover, the details of the bulk solution play a prominent role in determining what kinds of matter will be holographically induced on the brane world. (There should, of course, also be matter that lives strictly on the brane; most prominently, the contributions from the standard model. This matter can, however, be ignored for the current, “philosophical” discussion.) For a charged black hole bulk in particular, the brane world turns out to be a “bounce” cosmology . That is, the universe is asymptotically de Sitter in the far past, contracts to a non-vanishing minimum at some given time (which we take as being $`t=0`$ without loss of generality) and then expands to an asymptotically de Sitter future.††††††Actually, for the Reissner-Nordstrom ($`k=+1`$) case, a sufficiently massive bulk black hole may end up as an eternally oscillating universe rather than “escaping” to an asymptotically de Sitter cosmology at temporal infinity. This distinction has, however, no relevance to our subsequent analysis. The important point to keep in mind is that the bounce is strictly non-singular (i.e., the FRW scale factor does not vanish) provided that the bulk black hole has a non-vanishing charge, no matter how small.

A detailed discussion of this cosmological framework (at least for the asymptotic regimes) can be found in  (also see ), and we refer the interested reader to these citations. Here, we will only quote the formalism that is necessary for current purposes.

Firstly, let us take note of the bulk solution; namely, a five-dimensional anti-de Sitter Reissner-Nordstrom-like black hole:

$$ds_5^2=f(r)d\tau ^2+\frac{1}{f(r)}dr^2+r^2d\mathrm{\Omega }_{k,3}^2,$$
(11)
where

$$f(r)=\frac{r^2}{L^2}+1\frac{\omega M}{r^2}+\frac{3\omega ^2Q^2}{16r^4}$$
(12)
and

$$\omega \frac{16\pi G_5}{3𝒱_3}.$$
(13)
In the above, $`L`$ is the curvature radius of the anti-de Sitter bulk, $`G_5`$ is the five-dimensional Newton constant (typically, $`G_5LG_4`$), and $`𝒱_3`$ is the dimensionless volume element associated with the three-dimensional (spacelike) constant-curvature hypersurface $`d\mathrm{\Omega }_{k,3}^2`$. There are also three constants of integration for this solution: (i) the discrete parameter $`k`$, which describes the horizon topology such that +1, 0 and -1 respectively correspond to a spherical, flat and hyperbolic geometry, (ii) the conserved mass of the black hole, $`M`$, which can be regarded as a strictly non-negative quantity‡‡‡‡‡‡Technically speaking, the hyperbolic ($`k=1`$) black hole solution supports a negative mass; however, this very exotic scenario will not be considered here. and (iii) the electrostatic charge, $`Q`$, of the black hole. For the duration, we will rather work with the dimensionless measure of charge

$$ϵ^23Q^2/4M^2.$$
(14)
It can be shown that the existence of a pair of positive and real black hole horizons necessitates that $`ϵ^2<1`$. Moreover, on intuitive grounds, we will assume that $`ϵ`$ is at least an order of magnitude smaller than one.

Let us next focus our attention on the brane world. After some suitable identifications, one finds that the induced metric on the brane takes on the following FRW form:

$$ds_4^2=dt^2+a^2(t)d\mathrm{\Omega }_{k,3}^2,$$
(15)
where $`t`$ measures the physical time from the point of view of a brane observer and $`a=r(t)`$ is the cosmological scale factor. The corresponding Friedmann equation was found to be as follows :

$$H^2=\frac{\mathrm{\Lambda }_4}{3}\frac{k}{a^2}+\frac{\omega M}{a^4}\frac{\omega ^2M^2ϵ^2}{4a^6},$$
(16)
where the Hubble constant, $`H`$, is as defined in the prior section, and $`\mathrm{\Lambda }_4`$ is a constant that depends on both $`L`$ and the tension of the brane. Obviously, $`\mathrm{\Lambda }_4`$ plays the role of the (effective) cosmological constant in the brane universe. Lacking a microscopic theory, the best we can do is to fix $`\mathrm{\Lambda }_4`$ according to the observational data ; hence, $`\mathrm{\Lambda }`$ will be regarded as being a positive quantity with an extremely small magnitude ($`10^{120}`$ in Planck units).

Remarkably, Eq.(16) is simply the four-dimensional Friedmann equation for radiative matter (the $`a^4`$ term) along with an exotic (negative-energy) stiff-matter source, the $`a^6`$ term. Note that this brane universe can be open, closed or flat ($`k=1`$, +1 or 0) depending on the horizon topology of the bulk solution.

To help clarify matters, we can suggestively rewrite the Friedmann equation in the following manner:

$$H^2+\frac{k}{a^2}=\frac{8\pi G_4}{3}\left[\rho _v+\rho _r+\rho _e\right],$$
(17)
where the vacuum, radiation and exotic energy densities have respectively been defined as follows:

$$\rho _v=\frac{\mathrm{\Lambda }_4}{8\pi G_4},$$
(18)
$$\rho _r=\frac{3M}{8\pi G_4}a^4,$$
(19)
$$\rho _e=\frac{3\omega ^2M^2ϵ^2}{32\pi G_4}a^6.$$
(20)
The corresponding pressures are also known by way of standard identifications :

$$p_v=\rho _v,$$
(21)
$$p_r=\rho _r/3,$$
(22)
$$p_e=\rho _e.$$
(23)
As discussed earlier, one finds  that the brane cosmology describes a bounce universe: the scale factor reaches a finite minimum at $`t=0`$ and is (typically) asymptotically de Sitter in both the distant past and far future. The bounce can be attributed to the negative-energy matter, which dominates at small values of $`a`$ (thanks to the $`a^6`$ red-shift factor) and creates a significant enough repulsive force so that a “big crunch” is avoided.

Although the scale factor can not be explicitly solved for throughout its evolution (unless we set $`ϵ`$  or $`\mathrm{\Lambda }_4`$  to vanish), the asymptotic regimes are well understood because of the discrepancy in the various red-shift factors. More to the point, the constant vacuum energy plays essentially no role near the bounce, whereas the other sources are rapidly diluted away as $`|t|`$ or $`a`$ becomes large. For the current analysis, we are particularly interested in the solution near the bounce (see the following section), which is, up to negligible corrections, expressible as follows :

$$a^2=\frac{\omega M}{2}\left(1\sqrt{1ϵ^2}\mathrm{cos}\left[2\eta \right]\right)\mathrm{if}k=+1,$$
(24)
$$a^2=\frac{\omega M}{4}\left(ϵ^2+4\eta ^2\right)\mathrm{if}k=0,$$
(25)
$$a^2=\frac{\omega M}{2}\left(\sqrt{1+ϵ^2}\mathrm{cosh}\left[2\eta \right]1\right)\mathrm{if}k=1,$$
(26)
where $`\eta `$ is the usual conformal-time coordinate (i.e., $`dt=ad\eta `$).

It is clear from the above forms that, as long as the charge is non-vanishing (i.e., as long as $`ϵ^2>0`$), $`a`$ will never shrink to zero. At the bounce ($`t=\eta =0`$) in particular, all three equations take the simple form

$$a^2(0)=\frac{\omega Mϵ^2}{4}+𝒪[ϵ^4].$$
(27)
Substituting this outcome into Eqs.(19,20), we are able to deduce that

$$\rho _r(0)=\rho _e(0)=\frac{6}{\omega \pi G_4Mϵ^4}+𝒪\left[ϵ^2\right],$$
(28)
which will prove to be useful later in the paper.

We would not be so bold as to suggest that the above framework represents a physically realistic cosmology. On the other hand, this scenario does have some desirable and interesting features. For instance, the four-dimensional cosmological constant can be regarded as an input from the bulk theory and, therefore, the cosmological constant problem  (i.e., how to explain the relative smallness of $`\mathrm{\Lambda }_4`$) may have a natural resolution in terms of higher-dimensional dynamics. (This assumes that string or M theory can be used to predict the values of $`L`$ and the brane tension and that this prediction complies with the empirical data. A very tall order indeed!) Furthermore, the feature of a bouncing universe would allow one to circumvent the issue of resolving the big bang (or crunch) singularity, which afflicts many (if not most) cosmological models.

On the other hand, the non-singular bounce depends on the existence of a negative-energy matter source, $`\rho _e`$, which may be an unappealing feature to some. It is, however, interesting to note that the total energy density does remain strictly non-negative\**\**\**In spite of this feature of non-negativity, the null energy condition (1) is still clearly violated, as can be seen by way of Eqs.(22,23,28). Indeed, for an open or flat FRW universe, such a violation is a necessary pre-requisite for a non-singular bounce . and the negative-energy source will quickly be diluted away by the cosmological expansion (by virtue of the $`a^6`$ red-shift factor). It is clear that, if one does not wish to call upon the rather dubious  null energy condition, some other means is necessary for testing the viability of such exotic cosmologies. In the next section, we will invoke the causal energy bound for just this purpose.

## IV Causal Entropy Bound on the Brane

As alluded to above, we now intend to employ the causal entropy bound, as discussed in Section 2, as a means for assessing the feasibility of the exotic cosmologies in Section 3. To apply the causal bound, one should choose a given spacelike hypersurface and then calculate both the upper bound (10) and the actual entropy contained on that surface. Ideally, every such surface in the spacetime should be tested; however, in our study, it is sufficient to consider the spacelike hypersurface at the bounce ($`t=\eta =0`$). Significantly, this surface is precisely where the brane world will be most vulnerable to a violation of the bound.

An important issue to resolve is the means of calculating the actual entropy. For our model, there are two entropic contributions to consider: the radiative matter and the exotic stiff matter (the vacuum energy, of course, makes no contribution). For simplicity, we will only deal with the former source, as one might anticipate that radiation would make the dominant contribution to the entropy. Moreover, if we can verify that the bound is satisfied for the radiative entropy ($`S_r`$), the inclusion of any additional source only strengthens our finding.

To be more explicit, we want to determine if the inequality

$$\left(\frac{S_{CB}}{S_r}\right)^2>1$$
(29)
can be satisfied at the bounce, where

$$S_{CB}\beta \frac{VR_{CC}^1}{G_4}$$
(30)
has been defined in accordance with Eq.(10). Let us also recall that the causal connection scale, $`R_{CC}`$, can be obtained from either Eq.(6) or Eq.(9), while $`V`$ denotes the volume of the hypersurface in question.

As an initial step in this procedure, $`R_{CC}`$ will be calculated by way of Eq.(9). Including all three sources (vacuum, radiation and exotic) and applying Eqs.(21-23) for the corresponding pressures, we find that

$$R_{CC}^2=\frac{8\pi G_4}{3}\mathrm{Max}[2\rho _v\rho _e,2\rho _r+3\rho _e].$$
(31)
Now focusing on the bounce surface in particular, we see from Eq.(28) that the left-hand argument must be positive, whereas the right-hand argument is clearly negative. Hence:

$$R_{CC}^2\frac{8\pi G_4}{3}\rho _r,$$
(32)
where we have made explicit use of Eq.(28), as well as the relative smallness of the vacuum contribution.

Let us next consider the entropy of the radiation, $`S_r`$. Here, it is helpful to recall the standard Stephan-Boltzmann thermodynamic relations for radiative matter (in thermal equilibrium at temperature $`T`$):

$$s_r\frac{S_r}{V}=𝒩\alpha _1T^3,$$
(33)
$$\rho _r=𝒩\alpha _2T^4,$$
(34)
where the $`\alpha `$’s are numerical factors of the order unity and $`𝒩`$ is the (effective) number of particle species. Eliminating $`T`$ from this pair of equations, we have

$$S_r=V𝒩^{1/4}\alpha \rho _r^{3/4},$$
(35)
where $`\alpha `$ is another factor of the order unity. It is somewhat unclear, in this case of holographically induced radiation, as to what the actual value of $`𝒩`$ might be. However, it is difficult to imagine that $`𝒩`$ would be significantly larger than $`10^4`$; therefore, we will simply absorb $`𝒩^{1/4}`$ into the numerical factor, $`\alpha `$.

Substituting Eqs.(30,32,35) into Eq.(29) and simplifying, we now obtain the following inequality:

$$\frac{8\pi }{3}\frac{\beta ^2}{\alpha ^2}\frac{\rho _r^{1/2}}{G_4}>1.$$
(36)
We can make this relation more transparent by substituting for $`\rho _r=\rho (0)`$ (cf, Eq.(28)),

$$\frac{8\pi }{3}\frac{\beta ^2}{\alpha ^2}\sqrt{\frac{\omega \pi M}{6G_4}}ϵ^2>1,$$
(37)
and then dropping the inconsequential numerical factors to give

$$ϵ^2>\frac{1}{M_p}\frac{1}{\sqrt{\omega M}},$$
(38)
where $`M_pG_4^{1/2}`$ is the Planck mass.

It is now clear that, for the casual entropy bound to be protected, the parameter $`|ϵ|`$ \- or the magnitude of the charge in units of black hole mass - must not become too small. Although somewhat counter-intuitive, this outcome makes sense if one considers that, in the proximity of the bounce, the exotic energy density goes as $`ϵ^4`$ (cf, Eq.(28)), rather than the naive expectation of $`ϵ^2`$ (cf, Eq.(20)). That is to say, a sufficiently strong charge is needed to prevent the negative energy from becoming too large in magnitude (at the bounce).

The need for a lower bound on the charge is certainly clear, but can we get a better feel for the numbers involved? First, let us consider the mass, $`M`$, of the bulk black hole. From the brane-world perspective, $`M`$ should not be so large that it endangers early-universe cosmological considerations, such as nucleosynthesis (although these kinds of constraints are highly model dependent ). On the other hand, from the bulk point of view, one would expect that the black hole mass is large enough to insure stability. As is well known, an anti-de Sitter Schwarzschild black hole requires a radius of at least $`L`$ to prevent a very rapid decay via Hawking radiation . The analagous statement here (by an inspection of Eq.(12)) is essentially $`\omega M>L^2`$. Combining the bulk and brane viewpoints, we can anticipate that $`\omega ML^2`$, and so (roughly speaking):

$$ϵ^2>\frac{L^1}{M_p}.$$
(39)
What about $`L`$? The value of the bulk curvature in brane-world scenarios is a highly model-dependent feature : $`L^1`$ is usually taken as being anywhere from the electroweak scale (the lower limit allowed by observation) up to the four-dimensional Planck scale itself. In all likelihood, the “true” value would be somewhere in between; however, for the sake of argument, let us consider the optimistic electroweak limit. In this case:

$$ϵ^2>10^{16};$$
(40)
meaning that the charge to mass ratio of the black hole can still be negligibly small without jeopardizing the causal entropy bound.

## V Conclusion

In summary, we have “re-opened the case” on an intriguing class of brane-world scenarios. To elaborate, we have been investigating the validity, from a holographic perspective, of a positively curved brane world evolving in the background of a Reissner-Nordstrom-like black hole. These induced cosmologies are particularly of interest for a couple of reasons. Firstly, as long as the bulk charge is non-vanishing, the brane world is completely free of singularities. That is, the brane universe “bounces” when a finite minimal size is reached and thereby avoids the unpleasant implications of a big bang or crunch. Secondly, the holographically induced matter includes an exotic, negative-energy contribution. This exotic stiff matter arises as a direct consequence of the electrostatic charge in the bulk black hole, and it is clear that the above two features (bouncing universe and negative-energy source) are, in fact, closely related.

In a previous paper , we utilized a de Sitter-generalized $`c`$-theorem  to argue that the same class of cosmologies is not holographically viable. (For closely related works, see .) It is not, however, absolutely clear that the proposed $`c`$-theorem, which has the weak energy condition as an antecedent, can be directly applied to a spacetime that a priori violates this condition. It is also not apparent what a violation of this $`c`$-theorem is precisely supposed to signify. In this regard, it has been suggested by Strominger  that the associated renormalization-group flow is dually related to the flow of time in the cosmology. However, the ambiguous nature of time in quantum gravity  casts some doubt on the universal applicability of such an interpretation. Furthermore, the $`c`$-theorem in question can be viewed as a manifestation of the “dS/CFT correspondence” , and, perhaps significantly, this conjectured duality has been recently challenged on conceptual grounds .

In view of such interpretative difficulties, we felt compelled to re-examine the viability of these exotic cosmologies. Again calling on holography, we have applied the causal entropy bound ; specifically, at the most vulnerable point in the evolution of the brane world. (This being at the bounce, where the negative-energy matter plays its most dominant role.) From the perspective of this holographic bound, there appears to be no significant difficulties with the cosmologies of interest. It has also been established that the bulk charge must satisfy a lower bound; however, this bound was shown to be not particularly stringent for a wide range of physically interesting scenarios.

Unlike the priorly discussed $`c`$-theorem analysis, the causal entropy bound has no interpretative difficulties. Rather, this entropic bound follows from straightforward arguments of causality and holography at its most fundamental level. It is also significant that the causal entropy bound does not employ the null (or weak) energy condition as an explicit premise. It is this feature, in particular, that makes the causal bound an especially useful tool for discriminating spacetimes with negative-energy sources.

In spite of the above points, it is still quite possible that the $`c`$-theorem violation should be taken seriously enough to censor against these exotic cosmologies. Nonetheless, the current study casts significant doubt on this viewpoint and signifies that, if nothing else, the status of negative-energy matter (in a cosmological framework) should remain a very open question.

## VI Acknowledgments

The author would like to thank V.P. Frolov for helpful conversations. The author also expresses his gratitude to M.E. Medved for her patience and encouragement.


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# Linking the parameters of diquark-quark model to the Cabibbo angle

## I Introduction

One of the earliest improved or generalized versions of the Gell-Mann - Okubo (GMO) mass relation for baryons forming the $`SU(3)`$ octet has been obtained by Lichtenberg, Tassie and Keleman (LTK) in a particular version of ’diquark-quark’ model LTK . The essence of the LTK result is that the correction to GMO combination is expressed in terms of basic parameters (of dimension of mass) characterizing both the diquark and the third quark. It is important to emphasize that viewing baryons as consisting of a diquark and a separate third quark provides a number of advantages APEFL  among which one also finds the important ability to account for some nonperturbative aspects of QCD.

On the other hand, quantum groups and quantum ($`q`$-deformed) algebras Dr-Ji  provide a very useful tools not only for application to the spectroscopy of diatomic molecules and (super)deformed nuclei (see e.g. Chang ) but, as it was demonstrated more recently, these are very useful when applied to phenomenological description of hadron properties G\_NPB . In the framework of the approach initiated in G-JPA  (where the case of vector mesons was first considered) and developed in more detail in subsequent papers, see G\_NPB  and references given therein, the $`q`$-algebras $`U_q(su_n)`$ have been adopted, in place of the Lie algebras of the groups $`SU_n`$, as those describing flavor symmetries of hadrons. Such replacement allows to derive numerous results concerning hadron masses and mass sum rules, along with a number of interesting implications. Basic tool of this aproach is the representation theory of the $`q`$-algebras $`U_q(su_n)`$ Dr-Ji .

In the case of baryons, it was clearly demonstrated that the approach takes into account, in a uniform and natural way, the contributions in baryon masses which reflect essentially non-polynomial GI98  (in fact, all-order) effects of $`SU(3)`$ breaking. As another important consequence, the (phenomenologically) most adequate fixed value of the deformation parameter $`q`$ is linked directly to the famous Cabibbo angle $`\theta _C`$ cabi .

The goal of this note is to find a direct connection between the basic parameters involved in the aforementioned two different extensions (modifications) of the octet baryon GMO mass formula derived within the apparently differing approaches: from the evaluation of hadron masses using $`q`$-deformed counterpart of flavor symmetries $`SU(N)`$, and from the diquark-quark treatment of baryons within the LTK model.

## II  Baryon mass relation from the LTK diquark-quark model

We first give a short sketch of those results from LTK  which are relevant for our further discussion. With the notation

$$\zeta =(m_sm_t+v_sv_t)/2V_0,$$

$$\gamma _t=(\delta _t\delta _q)/6V_0,\gamma _s=(\delta _s\delta _q)/6V_0,$$

(here the subscript $`\mathrm{"}s\mathrm{"}`$ or $`\mathrm{"}t\mathrm{"}`$ refers to $`SU(3)`$ sextet or $`SU(3)`$ triplet diquark respectively, and $`\mathrm{"}q\mathrm{"}`$ refers to the third quark), the octet baryon mass differences obtained in the LTK model are of the form

$$m_\mathrm{\Lambda }m_N=\frac{1}{6}(\delta _t+3\delta _s+2\delta _q)v_8$$

$$+V_0\left(2\zeta (3\gamma _s\gamma _t)+9\gamma _s^26\gamma _s\gamma _t+5\gamma _t^2\right),$$
(1)
$$m_\mathrm{\Sigma }m_\mathrm{\Lambda }=\frac{1}{3}(\delta _t\delta _s)4V_0\left(\zeta (\gamma _s+\gamma _t)+\gamma _s^2\gamma _t^2\right),$$
(2)
$$m_\mathrm{\Xi }m_\mathrm{\Sigma }=\frac{1}{3}(2\delta _s+\delta _q)v_8+8V_0\left(\zeta \gamma _s+3\gamma _s^23\gamma _s\gamma _t\right).$$
(3)
The parameters $`\delta _t`$, $`\delta _s`$ and $`\delta _q`$ (of dimension of mass) in these expressions are a measure of the violation of $`SU(3)`$ and, added properly to the respective $`SU(3)`$ invariant masses $`m_t`$, $`m_s`$ and $`m_q`$, provide necessary mass splittings in the diquark triplet, diquark sextet, and in the third quark $`SU(3)`$ triplet. For further details concerning definition and physical meaning of all the involved parameters (including $`v_s,v_t,v_8`$ and $`V_0`$) see ref. LTK .

The modified (improved) version of GMO relation obtained in the LTK diquark-quark model is

$$\frac{3}{2}m_\mathrm{\Lambda }+\frac{1}{2}m_\mathrm{\Sigma }m_Nm_\mathrm{\Xi }=𝒞_{\mathrm{LTK}}\mu _s\left(3\xi _{ts}^2+18\xi _{ts}13\right)$$
(4)
where for convenience we have set

$$\mu _s=V_0\gamma _s^2,\xi _{ts}\gamma _t/\gamma _s.$$
(5)
The quantity $`\mu _s`$ must be positive since it can also be inferred by using the decuplet mass combination LTK : $`8\mu _s=2m_\mathrm{\Xi }^{}m_\mathrm{\Sigma }^{}m_\mathrm{\Omega }=+9.8`$ MeV. From the viewpoint of agreement with data, it is clear that there exists a continuum of values for the pair $`(\mu _s,\xi _{ts})`$, determined in the $`\mu _s\xi _{ts}`$ plane by the curve $`\mu _s\left(3\xi _{ts}^2+18\xi _{ts}13\right)=\mathrm{const}`$, which provide the agreement of eq.(4) with data. To reduce maximally such sort of non-uniqueness, one needs some additional criteria. To this end, LTK exploited the mass relation for decuplet baryons. Namely, taking the ratio of decuplet mass combination to the octet one, then maximizing its r.h.s. as a function of $`\xi _{ts}`$, they inferred the value $`\xi _{ts}=3`$ (remark, it is not clear why one has to just maximize).

Negative sign of the solution $`\xi _{ts}=3`$ implies that the mass difference $`\delta _t`$ must be greater (less) than $`\delta _q`$ when the mass difference $`\delta _s`$ is less (greater) than $`\delta _q`$. However, this value $`\xi _{ts}=3`$ is in conflict with empirics: it supplies negative value to the r.h.s. of (4) thus providing the correction to GMO in wrong direction.

## III  Quantum-group based baryon mass relations

Now let us turn to another modification of the GMO mass sum rule, namely the $`q`$-deformed mass relation obtained, using the quantum algebras $`U_q(su_n)`$ taken for flavor symmetries, in the form Ga-Uzh ; Breg ; G\_NPB

$$[2]m_N+\frac{[2]m_\mathrm{\Xi }}{[2]1}=[3]m_\mathrm{\Lambda }+\left(\frac{[2]^2}{[2]1}[3]\right)m_\mathrm{\Sigma }$$

$$+\frac{A_q}{B_q}\left(m_\mathrm{\Xi }+[2]m_N[2]m_\mathrm{\Sigma }m_\mathrm{\Lambda }\right)$$
(6)
with $`[3][3]_q=([2]_q)^21`$, and with $`A_q`$, $`B_q`$ being certain polynomials in $`[2][2]_q=q+q^1`$ whose sets of zeros are completely different. This $`q`$-analog yields, as particular cases, the familiar Gell-Mann - Okubo relation GMO  $`m_N+m_\mathrm{\Xi }=\frac{3}{2}m_\mathrm{\Lambda }+\frac{1}{2}m_\mathrm{\Sigma }`$ (known to hold with the $`0.58\%`$ accuracy) at the ’classical’ value $`q=1`$, and the whole infinite set of new mass sum rules GI98 ; Ga-Uzh

$$m_N+\frac{1}{[2]_{q_n}1}m_\mathrm{\Xi }=\frac{[3]_{q_n}}{[2]_{q_n}}m_\mathrm{\Lambda }+\left(\frac{[2]_{q_n}}{[2]_{q_n}1}\frac{[3]_{q_n}}{[2]_{q_n}}\right)m_\mathrm{\Sigma },$$

$$6n<\mathrm{},$$
(7)
where $`q_n=\mathrm{exp}(i\pi /n)`$. It should be mentioned that for each such value $`q_n`$ the respective sum rule shows better agreement with data than GMO one.

The phenomenologically most adequate mass relation among those contained in the series (7), namely

$$m_N+m_\mathrm{\Xi }/([2]_{q_7}1)=m_\mathrm{\Lambda }/([2]_{q_7}1)+m_\mathrm{\Sigma },$$
(8)
shows the remarkable $`0.07\%`$ accuracy. This, most accurate, mass sum rule corresponds to the value $`q_7=e^{\mathrm{i}\pi /7}`$, for which a clear physical meaning was suggested in ref. Ga-Uzh ; ARW  where the value $`q_7`$ was directly linked to the Cabibbo angle, i.e. $`\frac{1}{i}\mathrm{ln}q_7=\frac{\pi }{7}=2\theta _C`$.

Now let us present the optimal mass relation (8) in the form of GMO combination with a correction to it:

$$\frac{3}{2}m_\mathrm{\Lambda }+\frac{1}{2}m_\mathrm{\Sigma }m_Nm_\mathrm{\Xi }=𝒞_{q_7},$$
(9)
$$𝒞_{q_7}\left(([2]_71)^11\right)(m_\mathrm{\Xi }m_\mathrm{\Lambda })\frac{1}{2}(m_\mathrm{\Sigma }m_\mathrm{\Lambda }).$$

Formulae (6)-(8) encode highly nonlinear dependence of mass on $`SU(3)`$-breaking. This makes them radically different from the classical GMO result accounting only first order effects in $`SU(3)`$-breaking.

Such nonpolynomiality in $`SU(3)`$-breaking effectively accounted by the quantum-group based model, for the case of octet baryon masses was demonstrated in GI98 . For this goal, the explicit dependence on hypercharge $`Y`$ and isospin $`I`$ of matrix elements for isoplet masses wss analyzed. Typical contribution to octet baryon mass contains such expressions as, e.g., the terms $`\left([Y/2]_q[Y/2+1]_q[I]_q[I+1]_q\right)`$ or $`\left([Y/21]_q[Y/22]_q[I]_q[I+1]_q\right)`$, with multipliers depending on the labels $`m_{15},m_{55}`$ of a chosen dynamical representation. This shows nontrivial explicit dependence on hypercharge and the factor $`[I]_q[I+1]_q`$ ($`q`$-deformed $`SU(2)`$ Casimir). Since the $`q`$-bracket is $`[n]_q=\frac{\mathrm{sin}(nh)}{\mathrm{sin}(h)}`$ if $`q=\mathrm{exp}(\mathrm{i}h)`$, baryon masses depend on $`Y`$ and $`I`$ (that is, on $`SU(3)`$-breaking effects) in highly nonlinear - nonpolynomial \- fashion. The ability to account highly nonlinear $`SU(3)`$-breaking effects, due to the use of the quantum counterpart $`U_q(su_n)`$ of usual flavor symmetries, is similar to the result Lor-We  that by exploiting appropriate free $`q`$-deformed structure one is able to efficiently describe the properties of (undeformed) quantum-mechanical system with complicated interaction.

## IV  Diquark-quark parameters and $`q`$-parameter

Now let us relate the results (4) and (9) of two different approaches. To this end we form, taking the mass differences $`m_\mathrm{\Xi }m_\mathrm{\Lambda }`$ (multipled with some $`w`$) and $`m_\mathrm{\Sigma }m_\mathrm{\Lambda }`$ from (1)-(3), the particular combination involved in the r.h.s. $`𝒞_{q_7}`$ of (9) and equate it to the r.h.s. of (4). Then, imposing

$$4w\mu _s(\xi _{ts}^26\xi _{ts}+5)=\mu _s(5\xi _{ts}^2+18\xi _{ts}15),$$
(10)
$$w\left[\frac{1}{3}(\delta _t+\delta _s+\delta _q)v_8+2(\gamma _s\gamma _t)(m_sm_t+v_sv_t)\right]$$

$$+\frac{1}{6}(\delta _s\delta _t)+(\gamma _s+\gamma _t)(m_sm_t+v_sv_t)=0,$$
(11)
with some $`w`$, guarantees validity of eq.(4) and its correspondence with eq.(9). The solution of (10), namely

$$w=1+\frac{9\xi _{ts}^26\xi _{ts}+5}{4(\xi _{ts}^26\xi _{ts}+5)},$$
(12)
when put in (11) gives a particular constraint on the parameters of the LTK quark-diquark model.

As result, we are led to the explicit relation between the (value $`q_7=\mathrm{exp}(i\pi /7)`$ of) $`q`$-parameter in our $`q`$-GMO and the ratio $`\xi _{ts}=\gamma _t/\gamma _s`$ of LTK quark-diquark model:

$$[2]_71=\frac{4(\stackrel{~}{\xi }_{ts}^26\stackrel{~}{\xi }_{ts}+5)}{9\stackrel{~}{\xi }_{ts}^26\stackrel{~}{\xi }_{ts}+5}.$$
(13)
Note that the tilda over $`\delta _t`$, $`\delta _s`$ and $`\delta _q`$ in the relation (13) is put in order to indicate that these values are now the optimized ones corresponding to all-order account of $`SU(3)`$ symmetry breaking in octet baryon masses, as encoded in the l.h.s. of (13).

Since $`[2]_7=2\mathrm{cos}\frac{\pi }{7}1.80194`$, the obtained relation yields as its solutions the two values namely $`\stackrel{~}{\xi }_{ts}^{(+)}=0.741`$ and $`\stackrel{~}{\xi }_{ts}^{()}=6.705.`$ By the very derivation, both these values guarantee the validity of sum rule (4) to within $`0.07\%.`$ The both values differ substantially from that adopted by LTK and provide positive correction to GMO, see the comment in sec.2 about the negative value of $`\xi _{ts}`$. Moreover, our positive value $`\stackrel{~}{\xi }_{ts}^+`$ reflects (even qualitatively) different, from the case of $`\stackrel{~}{\xi }_{ts}^{}`$, physical situation. This value implies that the mass difference $`\stackrel{~}{\delta }_t`$ is greater (lesser) than $`\stackrel{~}{\delta }_q`$ at the same time as the mass difference $`\stackrel{~}{\delta }_s`$ is greater (lesser) than $`\stackrel{~}{\delta }_q`$, since

$$\stackrel{~}{\delta }_t\stackrel{~}{\delta }_q=0.741(\stackrel{~}{\delta }_s\stackrel{~}{\delta }_q),$$

that is

$$\stackrel{~}{\delta }_t\stackrel{~}{\delta }_s=0.259(\stackrel{~}{\delta }_q\stackrel{~}{\delta }_s).$$

Thus, it should necessarily be either

$$\stackrel{~}{\delta }_q>\stackrel{~}{\delta }_t>\stackrel{~}{\delta }_s\text{ or}\stackrel{~}{\delta }_s>\stackrel{~}{\delta }_t>\stackrel{~}{\delta }_q.$$
(14)
The deduced inequalities, we hope, give more realistic picture of the hierarchy among the parameters involved in the LTK diquark-quark model.

## V  Linking the LTK model parameters to the Cabibbo angle

Now let us discuss the already mentioned connection between the $`q`$-parameter and the Cabibbo angle. As it was shown in Isa-Po , the weak mixing is properly modelled by the $`q`$-deformation. On the other hand, there is the important relation $`\theta _W=2(\theta _{12}+\theta _{23}+\theta _{13}),`$ found in palle , which connects $`\theta _W`$ with the Cabibbo angle $`\theta _{12}\theta _C`$ (and the $`\theta _{13},\theta _{23}`$ mixings with 3rd family, which we neglect). This relates the mixing in bosonic (interaction) sector with that in fermionic (matter) sector of the electroweak model. Combined with (8) this implies: the Cabibbo angle can be linked to $`q`$-parameter of a quantum-group (or $`q`$-algebra) based structure applied in the fermion sector. One can thus infer ARW ; G\_NPB

$$\theta _\mathrm{𝟖}=\frac{\pi }{7}=2\theta _C.$$
(15)
The latter formula suggests for Cabibbo angle the exact value $`\frac{\pi }{14}`$. (Remark that for the $`q`$-deformed analog of decuplet mass formula GKT ; ARW , we have $`\theta _{\mathrm{𝟏𝟎}}=\theta _C`$.)

As a final result of this note we deduce the following corollary concerning direct link of the Cabibbo angle to the (optimized) parameters of the diquark-quark model.

Indeed, using $`\theta _7=\frac{1}{i}\mathrm{ln}q_7=2\theta _C`$ as given in (15), we obtain from eq.(13) the formula in question, that is

$$\mathrm{cos}2\theta _C=\frac{13\stackrel{~}{\xi }_{ts}^230\stackrel{~}{\xi }_{ts}+25}{2(9\stackrel{~}{\xi }_{ts}^26\stackrel{~}{\xi }_{ts}+5)},\stackrel{~}{\xi }_{ts}\frac{\stackrel{~}{\delta }_t\stackrel{~}{\delta }_q}{\stackrel{~}{\delta }_s\stackrel{~}{\delta }_q},$$
(16)
This remarkable formula connects the Cabibbo angle with the parameters of the LTK model, characterizing the diquark and the third quark, whose optimized values are such that the inequalities (14) should hold.

## VI  Appendix: LTK model parameters and $`q`$-parameter, general case

In the appendix we demonstrate that, in principle, the connection with the result (4) of LTK model can be founded in the general case of an arbitrary member from the infinite discrete set presented in (7).

Indeed, eq.(7) can be rewritten as

$$\frac{3}{2}m_\mathrm{\Lambda }+\frac{1}{2}m_\mathrm{\Sigma }m_Nm_\mathrm{\Xi }=\left(\frac{[3]_{q_n}}{[2]_{q_n}}\frac{1}{2}\right)(m_\mathrm{\Sigma }m_\mathrm{\Lambda })$$

$$+\frac{1}{[2]_{q_n}1}(m_\mathrm{\Xi }m_\mathrm{\Sigma })m_\mathrm{\Xi }+m_\mathrm{\Lambda }.$$
$`(7^{})`$
Now take mass differences from (1)-(3). Multiply $`m_\mathrm{\Xi }m_\mathrm{\Sigma }`$ with some $`x^1,`$ $`m_\mathrm{\Sigma }m_\mathrm{\Lambda }`$ with the appropriate 111 Just this explicit dependence of $`y`$ on $`x`$ is motivated by the fact that, in the sequel, $`x`$ is to be juxtaposed with $`[2]_q1`$, while the $`q`$-number $`[3]_q`$ is expressible in terms of $`[2]_q`$ as $`[3]_q=([2]_q+1)([2]_q1)`$.

$$y=\frac{x(x+2)}{x+1}\frac{1}{2},$$

then form the particular combination that corresponds to the r.h.s. of ($`7^{}`$) and equate it to the r.h.s. of (4). The outlined procedure gives us: the relation

$$4\left(\frac{x(x+2)}{x+1}\frac{1}{2}\right)\left(\xi _{ts}^21\right)24x^1(\xi _{ts}1)$$

$$=7\xi _{ts}^26\xi _{ts}+7$$
(17)
and the additional constraint

$$\left(\frac{x(x+2)}{x+1}\frac{1}{2}\right)\left\{\frac{1}{3}(\delta _t\delta _s)4\mu _s\zeta (1+\xi _{ts})\right\}$$

$$+x^1\left\{\frac{1}{3}(2\delta _s\delta _q)v_8+8\mu _s\zeta \right\}$$

$$\frac{1}{3}(\delta _t+\delta _s+\delta _q)+v_8+4\mu _s\zeta (\xi _{ts}1)=0$$
(18)
with $`\xi _{ts}`$ given in (5), when hold simultaneously, provide validity of eq.(4). Moreover, the latter is directly correspondent with the eq.($`7^{}`$) if the identification

$$x[2]_{q_n}1$$

is made. Not going into further details, let us only mention that just at $`q=\mathrm{exp}(i\pi /7)`$ (i.e., in the case most adequate phenomenologically) we have the equality

$$[3]_{q_7}/[2]_{q_7}=([2]_{q_7}1)^1,$$

or, put in another way,

$$\frac{x(x+2)}{x+1}=x^1.$$

With this simplification, we recover the relations (12)-(13) of the distinguished particular case considered above. It is this remarkable phenomenological validity of (8) or (9) that makes it possible to link the LTK diquark-quark model parameters to the Cabibbo angle, as expressed in eq. (16).


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# Transport Properties of Bi2Sr2-xLaxCaCu2O8+δ Single Crystals Grown by a Floating-Zone Method

## I Introduction

It is well known that the high $`T_c`$ superconductivity occurs with doping carriers into the antiferromagnetic (AF) insulator. The AF insulator is quite different from a conventional insulator, and shows various peculiar features. One of the most peculiar features is that in the lightly doped La2-xSrxCuO4 (LSCO) metallic behavior of the in-plane resistivity $`\rho _{ab}`$ ($`d\rho _{ab}/dT>`$ 0) near room temperature was observed, even though the magnitude of the in-plane resistivity is far above the Mott limit ando . This metallic behavior is considered to be responsible for the appearance of band dispersion within the Mott-Hubbard gap seen in the angle-resolved photoemission spectroscopy (ARPES) measurement teppei . The electric states of the doped parent insulator, on the other hand, seem to be quite different between LSCO and the Bi-based cuprates. The charge-stripe order is stabilized in LSCO, whereas it is much weaker in the Bi-based cuprates. LSCO has been most frequently used for systematic studies of the heavily underdoped region of the cuprates, because a heavily underdoped sample is easy to synthesize. By contrast, there are only a few reports on the lightly doped Bi2Sr2CaCu2O8+δ terra ; kend , because it is difficult to grow high-quality single crystals of lightly doped region. We have previously grown the parent insulator of Bi2Sr2CaCu2O8+δ by flux method, where the trivalent lanthanide, such as Dy and Er, is substituted for divalent Ca terra . Here, we have successfully grown the parent insulator of Bi2Sr2-xLaxCaCu2O8+δ by a traveling solvent floating zone (TSFZ) method.

## II Experimental

Two crystals of 40% La doped Bi2Sr2CaCu2O8+δ were used in this study. One is a crystal in which all La atoms were substituted for Sr site (Bi2(Sr,La)2CaCu2O8+δ), and the other is a crystal in which La atoms were substituted for Sr and Ca sites (Bi2(Sr,Ca,La)3Cu2O8+δ). They were grown by TSFZ method with a growth velocity of 0.5mm/h in a mixed gas flow of O2 (20%) and Ar (80%). The starting composition of the feed rods were Bi2.1Sr1.1La0.8Ca1.0Cu2.0O8+δ for Bi2(Sr,La)2CaCu2O8+δ and Bi2.1Sr1.5La0.8Ca1.0Cu2.0O8+δ for Bi2(Sr,Ca,La)3Cu2O8+δ. Very large single crystals with a size of 2 $`\times `$ 4 $`\times `$ 0.1 mm3 were successfully grown. By energy dispersive x-ray analysis (EDX), the actual compositions were determined to be Bi2.01Sr1.11La0.84Ca1.00Cu2.00O8+δ for Bi2(Sr,La)2CaCu2O8+δ, and Bi2.04Sr1.31La0.86Ca0.76Cu2.00O8+δ for Bi2(Sr,Ca,La)3Cu2O8+δ. In the case of Bi2(Sr,Ca,La)3Cu2O8+δ, excess La replaces the Ca site. Figure 1 shows the XRD pattern for the as-grown Bi2(Sr,La)2CaCu2O8+δ single crystal. All the peaks were indexed as (0 0 $`l`$) peaks of the Bi-2212 phase with no trace of impurities. The $`c`$-axis length was evaluated to be 30.18 Å for Bi2(Sr,La)2CaCu2O8+δ, and 30.38 Å for Bi2(Sr,Ca,La)3Cu2O8+δ, which is smaller than that of Bi2Sr2CaCu2O8+δ (30.86 Å). This is due to the larger ion radius of the Sr atom (1.13 Å) than that of the La (1.05 Å) and Ca (1.00 Å) atoms. The in-plane resistivity of Bi2(Sr,La)2CaCu2O8+δ was measured using standard four-probe method, whereas the in-plane resistivity of the highly insulating sample Bi2(Sr,Ca,La)3Cu2O8+δ was measured using a two-probe method with constant voltage (where the sample resistance is much higher than the contact resistance). The voltage for both samples was confirmed to vary linearly with the current in the measured range from 4.2 to 300 K. The thermopower was measured using a steady-state technique from 4.2 to 300 K. The Hall coefficient measurement was done by sweeping the magnetic field which was applied along the c axis (c // H) from -7 to 7 T at fixed temperatures. The Hall resistance was confirmed to be linear in magnetic field. The crystals were annealed in the O2 or Ar atmosphere at 600 C for 10 h to change the oxygen contents as is similar to Bi2Sr2CaCu2O8+δ wata .

## III Results and discussion

Figure 2 shows the temperature dependence of the in-plane resistivities for Bi2(Sr,La)2CaCu2O8+δ (closed circles) and Bi2(Sr,Ca,La)3Cu2O8+δ (open circles). Bi2(Sr,Ca,La)3Cu2O8+δ shows insulating behavior ($`d\rho _{ab}/dT`$ $`<`$ 0) in the measured temperature range. The magnitude of the in-plane resistivity at room temperature is about 30 m$`\mathrm{\Omega }`$cm for an as-grown sample. It increases to 120 m$`\mathrm{\Omega }`$cm by annealing in Ar, which suggests that the carrier concentration decreases with decreasing the oxygen content. Bi2(Sr,La)2CaCu2O8+δ shows metallic behavior ($`d\rho _{ab}/dT`$ $`>`$ 0) above 150 K, and the magnitude of the in-plane resistivity is about 5 m$`\mathrm{\Omega }`$cm at room temperature. In the inset of Fig. 2, the in-plane resistivity of Bi2(Sr,La)2CaCu2O8+δ is plotted in linear scale to see the metallic behavior clearly. Although observed metallic behavior seems to suggest the Boltzmann transport, the magnitude of the in-plane resistivity is far above the Mott limit for metallic conduction, which is quite different from a conventional insulator (usually called as a “bad metal” emery ).

Figure 3 shows the temperature dependence of the in-plane thermopower for Bi2(Sr,La)2CaCu2O8+δ (closed circles) and Bi2(Sr,Ca,La)3Cu2O8+δ (open circles). For both samples, the thermopower decreases with decreasing temperature, which is consistent with our previous results of Bi2Sr2RCu2O8+δ (R=Dy, Er) terra2 . The magnitude of the thermopower increases by Ar annealing and decreases by O2 annealing, which means that the thermopower decreases with increasing oxygen contents. Since the room temperature thermopower is considered to be a universal measure of the doping level obert , this result indicates that the carrier doping is caused by the excess oxygen. Note that the room-temperature thermopower and the magnitude of the in-plane resistivity of Bi2(Sr,La)2CaCu2O8+δ are smaller than those of Bi2(Sr,Ca,La)3Cu2O8+δ. Although these two compounds contain approximately the same amount of La ($`x`$ $``$ 0.8), the carrier concentration is different. For example, the carrier concentration per Cu $`p`$ are estimated to be 0.02 for as-grown Bi2(Sr,Ca,La)3Cu2O8+δ, and 0.04 for as-grown Bi2(Sr,La)2CaCu2O8+δ. One explanation for this is that the substitution of La for Ca site causes a disorder into the CuO2 plane to make the doped carriers localized. Another explanation is that the amount of the excess oxygen is different.

Figure 4 shows the temperature dependence of the Hall coefficient RH for as-grown Bi2(Sr,La)2CaCu2O8+δ (closed circles) and as-grown Bi2(Sr,Ca,La)3Cu2O8+δ (open circles). The Hall coefficients monotonically increase with decreasing temperature for both samples. The room temperature carrier concentration is estimated from the relation $`n=(eR_H)^1`$ to be 4 $`\times `$ 1020 cm-3 ($`p`$ 0.04) for Bi2(Sr,La)2CaCu2O8+δ, and 1 $`\times `$ 1020 cm-3 ($`p`$ 0.01) for Bi2(Sr,Ca,La)3Cu2O8+δ, which agree well with the carrier concentration estimated from the room temperature thermopower. The Hall mobility calculated using the Hall coefficient and the resistivity as $`\mu R_H/\rho _{ab}`$ is shown in the inset of Fig. 4. It should be emphasized that the mobility is relatively large; the magnitude of which (2.2 cm2/Vs for Bi2(Sr,La)2CaCu2O8+δ and 1.8 cm2/Vs for Bi2(Sr,Ca,La)3Cu2O8+δ) is only 5 times smaller than that of Bi2Sr2CaCu2O8+δ (10 cm2/Vs) maeda , although the magnitude of the in-plane resistivity of Bi2(Sr,La,Ca)3Cu2O8+δ is 100 times larger than that of Bi2Sr2CaCu2O8+δ. In our previous work of the parent insulator Bi2Sr2RCu2O8+δ (R = Dy, Er), the mobility was too small to measure the Hall coefficient precisely syuuron . A similar large mobility at 300 K was reported in the lightly doped LSCO, where only 1% of hole doping causes the metallic behavior ando .

In the case of a conventional semiconductor, the mobility does not decrease with decreasing carrier concentration. It is rather possible that the mobility becomes large with decreasing carrier concentration because of the suppression of the electron-electron scattering. While, in the case of the doped antiferromagnetic insulator, such as high-$`T_c`$ superconductor, the hole is replaced by the spin in the next site whenever it moves. Then, if the hole moves independently, there is the energy loss of the order of the antiferromagnetic correlation energy and the mean free pass becomes as small as the lattice constant. The fact that the mobility of the parent insulator does not so much differ from that of an optimally doped sample does not agree with above simple consideration. It strongly suggests that the doped holes form a charge order, such as charge stripe or phase separation, and move in a group. Thus, the doped hole in the parent insulator is essentially itinerant and shows metallic behavior.

## IV Conclusion

In conclusion, we have successfully grown large single crystals of the parent insulator of Bi2Sr2CaCu2O8+δ by substituting La for Sr. With using these crystals, we have measured the in-plane resistivity , thermopower and Hall coefficient along the CuO2 plane. the in-plane resistivity of the most conducting sample shows metallic behavior above 150 K. Although the magnitude of the in-plane resistivity of the parent insulator is about 100 times larger than that of optimum doped Bi2Sr2CaCu2O8+δ, the mobility is not so much different from that of the superconducting compounds. These results suggest that the system is not a conventional insulator with a well-defined gap, and the hole in the parent insulator is essentially itinerant, as soon as it is doped. Our single crystal shows relatively large mobility compared to Ca-site-substituted single crystals, which indicates a smaller disorder in CuO2 plane.


text:
# Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut

## 1 Introduction

Paradoxically, some of the most widely-used and reliable theoretical approaches to many-electron systems, including the local spin density  (LSD) and generalized gradient  (GGA) approximations, are not exact for one-electron systems. The error they make in these systems is called the self-interaction error. An early self-interaction correction  (SIC) to LSD led to dramatic successes and failures, and has been largely bypassed by the development of GGA, which provides a more uniform improvement over LSD and has an easier Kohn-Sham theory implementation. Since the time finally seems ripe for the development of reliable self-interaction-free approximations, this article will discuss some of the possibilities for self-interaction correction within Kohn-Sham density functional theory .

In Kohn-Sham theory, the many-electron ground-state spin densities $`n_{}(𝐫)`$ and $`n_{}(𝐫)`$ and energy $`E`$ are predicted by self-consistent solution of the one-electron equations

$$\left[\frac{\mathrm{}^2}{2m}^2+v_s^\sigma (𝐫)\right]\phi _{\alpha \sigma }(𝐫)=\epsilon _{\alpha \sigma }\phi _{\alpha \sigma }(𝐫),$$
(1)
$$n_\sigma (𝐫)=\underset{\alpha }{}|\phi _{\alpha \sigma }|^2\mathrm{\Theta }(\mu \epsilon _{\alpha \sigma })$$
(2)
where the spin-dependent effective potential is

$$v_s^\sigma (𝐫)=v_\sigma (𝐫)+e^2d^3r^{}\frac{n(𝐫^{})}{|𝐫𝐫^{}|}+v_{\mathrm{xc}}^\sigma (𝐫).$$
(3)
In Eq. (3), $`v_\sigma (𝐫)`$ is the external potential created by the nuclei and external scalar fields, $`n=n_{}+n_{}`$ is the total electron density, and

$$v_{\mathrm{xc}}^\sigma (𝐫)=\frac{\delta E_{\mathrm{xc}}[n_{},n_{}]}{\delta n_\sigma (𝐫)}$$
(4)
is the exchange-correlation potential. $`\mu `$ is the Fermi level, and $`\mathrm{\Theta }(x)`$ is the step function ($`\mathrm{\Theta }=1`$ for $`x>0`$ and $`\mathrm{\Theta }=0`$ for $`x<0`$.) The energy is

$$E=T_s[n_{},n_{}]+\underset{\sigma }{}d^3rn_\sigma (𝐫)v_\sigma (𝐫)+\frac{e^2}{2}d^3rd^3r^{}\frac{n(𝐫)n(𝐫^{})}{|𝐫𝐫^{}|}+E_{\mathrm{xc}}[n_{},n_{}].$$
(5)
The non-interacting kinetic energy is

$$T_s[n_{},n_{}]=\underset{\sigma }{}d^3rt_s(𝐫)=\underset{\sigma }{}d^3r\tau _\sigma (𝐫),$$
(6)
where

$$t_\sigma (𝐫)=\underset{\alpha }{}\phi _{\alpha \sigma }^{}(𝐫)\left(\frac{\mathrm{}^2}{2m}^2\right)\phi _{\alpha \sigma }(𝐫)\mathrm{\Theta }(\mu \epsilon _{\alpha \sigma }),$$
(7)
$`\tau _\sigma (𝐫)`$ $`=`$ $`{\displaystyle \underset{\alpha }{}}{\displaystyle \frac{\mathrm{}^2}{2m}}|\phi _{\alpha \sigma }(𝐫)|^2\mathrm{\Theta }(\mu \epsilon _{\alpha \sigma })`$ (8)
$`=`$ $`t_\sigma (𝐫)+{\displaystyle \frac{\mathrm{}^2}{4m}}^2n_\sigma (𝐫).`$
Since the Kohn-Sham orbitals $`\phi _{\alpha \sigma }(𝐫)`$ are functionals  of the spin densities $`n_{}`$ and $`n_{}`$, so is $`T_s`$.

While the equations of the previous paragraph are exact in principle, in practice $`E_{\mathrm{xc}}[n_{},n_{}]=E_\mathrm{x}[n_{},n_{}]+E_\mathrm{c}[n_{},n_{}]`$ must be approximated. In the local spin density approximation ,

$$E_{\mathrm{xc}}^{\mathrm{LSD}}[n_{},n_{}]=d^3rnϵ_{\mathrm{xc}}^{\mathrm{unif}}(n_{},n_{}),$$
(9)
where $`ϵ_{\mathrm{xc}}^{\mathrm{unif}}`$ is the known exchange-correlation energy of an electron gas with uniform spin densities $`n_{}`$, $`n_{}`$. In the generalized gradient approximation ,

$$E_{\mathrm{xc}}^{\mathrm{GGA}}[n_{},n_{}]=d^3rnϵ_{\mathrm{xc}}^{\mathrm{GGA}}(n_{},n_{},n_{},n_{}).$$
(10)
These approximations are exact for a uniform density and accurate for a slowly-varying $`n(𝐫)`$, but are not exact for one electron densities.

One-electron densities are fully spin-polarized (e.g., $`n_{}=n`$ and $`n_{}=0`$). In a one electron system, the exchange energy must cancel the Hartree electrostatic energy:

$$E_\mathrm{x}[n_{},0]=\frac{e^2}{2}d^3r\frac{n_{}(𝐫)n_{}(𝐫^{})}{|𝐫𝐫^{}|}(N=N_{}=1)$$
(11)
and the correlation energy must vanish:

$$E_\mathrm{c}[n_{},0]=0(N=N_{}=1).$$
(12)
To satisfy Eqs. (11) and (12), Perdew and Zunger  proposed a self-interaction correction to LSD:

$$E_{\mathrm{xc}}^{\mathrm{SIC}}=E_{\mathrm{xc}}^{\mathrm{LSD}}[n_{},n_{}]\underset{\alpha \sigma }{}\left\{\frac{e^2}{2}d^3rd^3r^{}\frac{n_{\alpha \sigma }(𝐫)n_{\alpha \sigma }(𝐫^{})}{|𝐫^{}𝐫|}+E_{\mathrm{xc}}^{\mathrm{LSD}}[n_{\alpha \sigma },0]\right\},$$
(13)
$$v_{\mathrm{xc}}^{\mathrm{SIC},\alpha \sigma }(𝐫)=v_{\mathrm{xc}}^{\mathrm{LSD},\sigma }([n_{},n_{}];𝐫)e^2d^3r^{}\frac{n_{\alpha \sigma }(𝐫^{})}{|𝐫^{}𝐫|}v_{\mathrm{xc}}^{\mathrm{LSD},}([n_{\alpha \sigma },0];𝐫),$$
(14)
where

$$n_{\alpha \sigma }(𝐫)=|\phi _{i\sigma }(𝐫)|^2\mathrm{\Theta }(\mu \epsilon _{\alpha \sigma })$$
(15)
is an orbital density. The potential (14) has the correct asymptotic behavior

$$v_{\mathrm{xc}}^\sigma (𝐫)\frac{e^2}{r}\text{as}r\mathrm{}$$
(16)
as one moves away from any compact system, while $`v_{\mathrm{xc}}^{\mathrm{LSD},\sigma }(𝐫)`$ tends to zero exponentially in this limit. Unlike LSD, the SIC exchange-correlation energy displays  a derivative discontinuity very much like that of the exact $`E_{\mathrm{xc}}[n_{},n_{}]`$.

There is no unique way to make a self-interaction correction, and alternatives to Eqs. (13) – (15) have been proposed . But Eqs. (13) – (15) have been widely tested for atoms , atomic ions , molecules  and solids  (see earlier references in Ref. ). SIC is exact for one-electron systems, and usually accurate for strongly localized electrons. For covalent molecules near equilibrium, it has been argued  that the self-interaction error in LSD and GGA exchange  is needed to mimic the effect of static correlation on the electron density.

In applications to molecules, the performance of SIC is somewhat mixed. Total energies are better than in LSD, and the highest occupied orbital energy is much closer to minus the ionization potential than in LSD . The localized SIC valence orbitals correspond to the localized bonds and lone pairs of chemical intuition . SIC significantly improves the energy barriers to chemical reactions , but net reaction energies are less strongly improved relative to LSD . Many nuclear magnetic resonance properties of molecules are improved by SIC . There are relatively few studies of atomization energies in SIC, but there seems to be an improvement over LSD for the cases studied: $`\mathrm{Li}_2`$ , $`\mathrm{O}_2`$ , and $`\mathrm{N}_2`$ . The most disappointing results are the SIC bondlengths, which are shorter than the experimental ones by $``$ 0.07 bohr on average , while the LSD bond lengths are much more realistic.

## 2 Perdew-Zunger SIC within Kohn-Sham Theory

The SIC of Eqs. (13) – (15) goes outside the Kohn-Sham scheme by introducing an orbital-dependent effective potential $`v_s^{\alpha \sigma }(𝐫)`$. As a result, the self-consistent SIC orbitals are not Kohn-Sham orbitals, and are not even strictly orthogonal unless off-diagonal Lagrange multipliers are introduced. The SIC orbitals tend to localize around atomic centers, while the Kohn-Sham orbitals are delocalized canonical or molecular orbitals. The SIC orbitals can be found, even for molecules, by directly minimizing Eq. (13) under the constraint of orbital orthogonality .

Although not a Kohn-Sham theory, the Perdew-Zunger SIC belongs  to a wider class of density functional theories. At least to the extent that the SIC orbitals are localized, it is also a size-consistent theory , i.e., one which works consistently well for small or large systems.

But there are clearly computational and conceptual advantages to Kohn-Sham theory, not only for the ground state but also for time-dependent processes and excitations. To bring SIC under the umbrella of Kohn-Sham theory, one must construct a common effective potential for all the occupied orbitals of spin $`\sigma `$. Especially in the context of time-dependent DFT, different procedures emphasizing computational simplicity have been suggested to construct a common local potential , and the influence of the self-interaction correction on optical properties of atoms , the molecule $`\mathrm{N}_2`$  and clusters  has been discussed. A rigorous way of constructing a common potential is given by the optimized effective potential (OEP) method . For any orbital functional $`E[\{\phi _{\alpha \sigma }\}]`$, the OEP method delivers a Kohn-Sham potential and a set of Kohn-Sham orbitals which minimize that functional. When the orbital functional is Hartree-Fock, there is no problem, but when it is SIC (Eq. (13)) the resulting scheme is not size-consistent: Applied to one atom, where all the Kohn-Sham orbitals are localized, this scheme will deliver a properly self-interaction-corrected energy. But, applied to a periodic lattice of atoms separated by large lattice constants, where all the Kohn-Sham orbitals are delocalized, this scheme will produce no self-interaction correction to the energy of an atom, since the sum in Eq. (13) will then vanish on a per-atom basis . The considerations put forward in Refs.  suggest that this is true for all Perdew-Zunger-like SIC schemes that directly use the Kohn-Sham orbitals. Therefore, such schemes would be good for atoms, but would degrade for molecules or clusters as the number of atoms increased.

A clue to the solution of this problem was given in the work of Pederson, Heaton and Lin , who introduced two sets of occupied orthonormal orbitals related by unitary transformation: the localized SIC orbitals, and the delocalized canonical orbitals. Garza, Nichols and Dixon  proposed that the canonical orbitals could be Kohn-Sham orbitals belonging to an optimized effective potential $`v_s^\sigma (𝐫)`$ constructed from the localized orbitals. In their work, and in that of Patchovski and Ziegler , the Krieger-Li-Iafrate approximation  to OEP is used, as is a standard (non-optimal) localizing transformation.

As an exactification of this approach, the correct Kohn-Sham version of Perdew-Zunger SIC would be conceptually this: Start with a given external potential $`v_\sigma (𝐫)`$ and electron number $`N`$. Form a trial effective potential $`v_s^\sigma (𝐫)`$, and solve Eq. (1) to find the corresponding occupied Kohn-Sham orbitals. Then find the unitary transformation to localized orbitals that minimizes Eq. (13). Finally, choose the effective potential that delivers the lowest minimum of Eq. (13).

## 3 Unitarily Invariant Iso-Orbital Indicators

The prescription outlined above for the implementation of the Perdew-Zunger self-interaction correction to LSD (or GGA) within Kohn-Sham theory was greatly complicated by the fact that the self-interaction correction was not invariant under a unitary transformation of the occupied orbitals. This section will discuss self-interaction corrections that are unitarily invariant, and thus can be implemented within Kohn-Sham theory by a direct application of the OEP method  to the Kohn-Sham orbitals. This subject is timely because of the recent appearance of accurate and efficient solutions  to the OEP problem.

A Slater determinant of occupied orbitals of a given spin $`\sigma `$ is invariant under unitary transformation of those orbitals, and so is any quantity that can be constructed from the Slater determinant, such as the spin density of Eq. (2) or the kinetic energy densities of Eqs. (7) and (8). The one-electron density matrix

$$\rho _\sigma (𝐫,𝐫^{})=\underset{\alpha }{}\phi _{\alpha \sigma }^{}(𝐫)\phi _{\alpha \sigma }(𝐫^{})\mathrm{\Theta }(\mu \epsilon _{\alpha \sigma })$$
(17)
is also invariant. (The step function must of course be re-interpreted as a restriction to the occupied orbital space.) The exact exchange energy

$$E_\mathrm{x}=\frac{e^2}{2}\underset{\sigma }{}d^3rd^3r^{}\frac{\rho _\sigma ^2(𝐫,𝐫^{})}{|𝐫^{}𝐫|}$$
(18)
is clearly invariant, as is the the local exchange energy per electron $`e_\mathrm{x}(𝐫)`$:

$$e_\mathrm{x}(𝐫)=\frac{e^2}{2}\underset{\sigma }{}d^3r^{}\frac{\rho _\sigma ^2(𝐫,𝐫^{})}{n(𝐫)|𝐫^{}𝐫|}.$$
(19)
On the “Jacob’s Ladder”  of density functional approximations, full freedom from self-interaction error is achieved only at the hyper-GGA level, which employs full exact exchange and a highly nonlocal functional of the occupied orbitals for correlation. A somewhat different way to eliminate the self-interaction error is via a local hybrid functional . But in either case one needs an iso-orbital indicator to identify regions of space in which the electron density is dominated by a single orbital shape. The iso-orbital regions where $`n_{}n_{}=0`$ are one-electron regions in which the correlation energy per electron $`e_\mathrm{c}(𝐫)`$ can and should be zeroed out by a self-correlation-free density functional.

The exact exchange energy of Eq. (18) is self-interaction free, since for a one-electron ($`N=N_\sigma =1`$) ground-state $`\rho _\sigma (𝐫,𝐫^{})=n_\sigma ^{1/2}(𝐫)n_\sigma ^{1/2}(𝐫^{})`$. Thus

$$y_\sigma (𝐫,𝐫^{})=\frac{n_\sigma ^{1/2}(𝐫)n_\sigma ^{1/2}(𝐫^{})}{\rho _\sigma (𝐫,𝐫^{})}$$
(20)
is an iso-orbital indicator which equals unity when both $`𝐫`$ and $`𝐫^{}`$ are in an iso-orbital region. However, as $`𝐫^{}𝐫`$, $`y_\sigma (𝐫,𝐫^{})`$ tends to 1 in any region, iso-orbital or not. This problem does not arise for

$$x_\sigma (𝐫)=\underset{𝐫^{}𝐫}{lim}\frac{_𝐫_𝐫^{}n_\sigma ^{1/2}(𝐫)n_\sigma ^{1/2}(𝐫^{})}{_𝐫_𝐫^{}\rho _\sigma (𝐫,𝐫^{})}=\frac{\tau _\sigma ^W(𝐫)}{\tau _\sigma (𝐫)}.$$
(21)
Eq. (21) provides a point-by-point iso-orbital indicator which equals unity in any iso-orbital region and is otherwise bounded between 0 and 1 . In Eq. (21), $`\tau _\sigma (𝐫)`$ is the kinetic energy density of Eq. (8), and

$$\tau _\sigma ^W(𝐫)=\frac{\mathrm{}^2}{8m}\frac{|n_\sigma (𝐫)|^2}{n_\sigma (𝐫)}$$
(22)
is the von Weizsäcker or bosonic kinetic energy density. For a uniform density, $`x_\sigma (𝐫)`$ vanishes everywhere.

$`x_\sigma (𝐫)`$ of Eq. (21) is clearly invariant under unitary transformation of the occupied orbitals. The idea of using the condition $`\tau _\sigma (𝐫)=\tau _\sigma ^W(𝐫)`$ to identify an iso-orbital region and zero out the self-correlation goes back to Colle and Salvetti , but in density functional theory to Becke  and Dobson . $`x_\sigma (𝐫)`$ is an ingredient of self-correlation free meta-GGA’s including those of Refs.  and , and of local hybrids  and hyper-GGA’s .

Fig. 1 shows $`x_\sigma (𝐫)`$ of Eq. (21), plotted as a function of the distance from the center of two spherical densities, the Ne atom and a jellium cluster with 34 electrons having the average valence electron density of Na ($`r_s=[3/(4\pi n)]^{1/3}=3.93`$ bohr). $`x_\sigma (𝐫)`$ correctly identifies the density tails as iso-orbital. In the Ne atom, the 1s core is also found to be nearly iso-orbital. The interior of the jellium cluster, however, is found to be a region of strong orbital overlap, as expected. The densities and orbitals have been evaluated by solving  the OEP problem for exact exchange.

While $`x_\sigma (𝐫)`$ of Eq. (21) seems to be a satisfactory iso-orbital indicator, it does display an order-of-limits problem : Define $`\alpha =(\tau \tau ^W)/\tau _0`$, where $`\tau _0=\frac{3\mathrm{}^2}{10m}(3\pi ^2)^{2/3}n^{5/3}`$, and $`p=\frac{3}{5}(\tau ^W/\tau )=|n|^2/[4(3\pi ^2)^{2/3}n^{5/3}]`$. Then, for $`n_{}=n_{}`$,

$$x=\frac{\tau ^W}{\tau }=\frac{1}{1+\frac{3}{5}\frac{\alpha }{p}},$$
(23)
$$\underset{p0}{lim}\underset{\alpha 0}{lim}x=1\mathrm{but}\underset{\alpha 0}{lim}\underset{p0}{lim}x=0.$$
(24)
This problem shows up in nearly-iso-orbital ($`\alpha 0`$) regions where the gradient of the density approaches zero ($`p0`$), and thus perhaps at covalent bond centers.

Because of the order-of-limits problem of $`\tau ^W/\tau `$, it may be worthwhile to consider alternative iso-orbital indicators. For example, the exact exchange potential $`v_\mathrm{x}(𝐫)`$ and the exact exchange energy per electron $`e_\mathrm{x}(𝐫)`$ (Eq. (19)) of a spin-unpolarized system are related in the iso-orbital limit by

$$\frac{v_\mathrm{x}(𝐫)}{e_\mathrm{x}(𝐫)}=2(N=2),$$
(25)
and in the uniform-density limit by

$$\frac{v_\mathrm{x}(𝐫)}{e_\mathrm{x}(𝐫)}=\frac{4}{3}(\text{uniform density}).$$
(26)
One might define

$$\stackrel{~}{x}(𝐫)=\frac{3}{2}\left(\frac{v_\mathrm{x}(𝐫)}{e_\mathrm{x}(𝐫)}\frac{4}{3}\right)$$
(27)
as an alternative iso-orbital indicator, which varies from 1 in the iso-orbital limit to 0 in the uniform limit. Table 1 shows that

$$\frac{3}{2}\left[\frac{d^3rn(𝐫)v_\mathrm{x}(𝐫)}{d^3rn(𝐫)e_\mathrm{x}(𝐫)}\frac{4}{3}\right]$$
(28)
varies almost smoothly from 1 for the $`N=2`$ jellium cluster to 0.4 for the largest cluster studied here. Fig. 2 however shows that $`\stackrel{~}{x}(𝐫)`$ of Eq. (27) can be negative, fails to recognize the 1s core of the Ne atom as a strongly iso-orbital region, and fails to recognize the interior of the jellium cluster as a region of strongly overlapped orbitals.

Thus it seems that $`x_\sigma (𝐫)`$ of Eq. (21) is the preferred iso-orbital indicator. Note that Eq. (22) assumes that the orbitals can be chosen to be real. If the state of interest has a nonzero current density

$$𝐣_\sigma (𝐫)=\mathrm{Re}\frac{\mathrm{}}{m}\underset{\alpha }{\overset{\mathrm{occup}.}{}}\phi _{\alpha \sigma }^{}(𝐫)\frac{1}{i}\phi _{\alpha \sigma }(𝐫),$$
(29)
then

$$\tau _\sigma ^W(𝐫)=\frac{\mathrm{}^2}{8m}\frac{|n_\sigma (𝐫)|^2}{n_\sigma (𝐫)}+\frac{m|𝐣_\sigma (𝐫)|^2}{2n_\sigma (𝐫)}.$$
(30)
To ensure that $`x_\sigma `$ equals one for a one-electron density and zero for a uniform density (with or without a uniform current), the best choice may be $`x_\sigma =\stackrel{~}{\tau }_\sigma ^W/\stackrel{~}{\tau }_\sigma `$ where $`\stackrel{~}{\tau }_\sigma ^W=\tau _\sigma ^Wm|𝐣_\sigma |^2/(2n_\sigma )`$ and $`\stackrel{~}{\tau }_\sigma =\tau _\sigma m|𝐣_\sigma |^2/(2n_\sigma )`$. In this way, the self-correlation error can be corrected even in a general excited state.

## 4 Conclusions

For many standard applications of ground-state density functional theory, the self-interaction errors of modern GGA’s and meta-GGA’s are relatively benign. There are a few striking exceptions to this rule, such as the binding properties of diatomic molecules with an odd number of valence electrons  and the static (hyper-) polarizabilities of long-chain molecules . For applications involving time-dependent and excited-state Kohn-Sham density functional theory , the self-interaction errors can be severe.

While the Perdew-Zunger self-interaction correction to the local spin density approximation can now be brought under the umbrella of Kohn-Sham theory, the development of more sophisticated functionals and optimized effective potential methods suggests that general-purpose self-interaction-free density functionals will be developed soon and implemented within Kohn-Sham theory. Such functionals may well include full exact exchange plus highly nonlocal correlation based in part upon unitarily-invariant iso-orbital indicators such as $`\tau _\sigma ^W(𝐫)/\tau _\sigma (𝐫)`$.

Acknowledgements: Our investigation of Eq. (27) was triggered by discussions with Prof. Dietmar Kolb. S.K. acknowledges financial support by the Deutsche Forschungsgemeinschaft under an Emmy-Noether grant, and J.P.P. by the U.S. National Science Foundation under grant DMR 01-35678.


text:
# Comment on ”Self-Segregation versus Clustering in the Evolutionary Minority Game”

In a recent letter weisz  it is claimed that the occurrence of self segregation in the Minority Game (MG) depends upon the prize-to-fine ratio $`R`$. The authors find that self segregation occurs if $`R=1`$, but for $`R<1`$, clustering takes place by which the probability density function $`P(p)`$ turns into a symmetric, inverted U thus indicating that the players tend to have a common $`p`$ that is closer to 1/2. $`P(p)`$ also displays an M-shape in a narrow transition between both regimes. In the previous numerical experiments in which the effects of $`R`$ have been investigated bc -bcp-II  clustering was not found. We consider that the effect reported in Ref.weisz  is mainly due to the updating rule for the probability $`p`$ (the player’s ”gene value”) that has been used. This consists private  in updating $`p`$ by choosing at random a new value for it in the interval . This differs from the gradual updating normally used (see, for instance, Ref.Johnson ) by which $`p`$ is updated $`pp^{}`$ with $`p^{}`$ at random in $`[p\delta p,p+\delta p]`$, with $`\delta p1`$.

The change introduced in Ref.weisz  amounts to use a different relaxation dynamics and this is bound to give rise to important changes HC . The lack of correlations between successive values of $`p`$, that is implied in the random updating used in Ref.weisz , produces a result that closely resembles a random walk. The same result is to be expected in any circumstance in which $`\delta p`$ is (or can be) large. For instance if periodic boundary conditions for $`p`$ are used weisz-III  , it occasionally happens that $`\delta p1`$. On the other hand, a gradual updating of $`p`$ with reflective boundary conditions for $`p`$ correspondsthermal  to the minimization of a cost function for the ensemble of players. In Fig.1 we show how such new updating rule is the main responsible of the effect reported in Ref.weisz .

In Ref.weisz  and the related reference weisz-IV  further considerations are made concerning the temporal oscillations of $`<p>`$. The occurrence of these oscillations are also a consequence of the updating rule used. In fact such oscillations are not observed for $`R<1`$ with the usual, reflective boundary conditions for the updating of $`p`$. The remaining, (small) random fluctuations in $`<p>`$ have been interpreted in terms of a thermal description thermal .

Finally, it is worth to remark that for $`R<1`$ the clustering effect displayed by the departures of $`P(p)`$ from unity is drastically smaller than the self segregation effect found for $`R>1`$, and completely vanishes in the limit $`R0`$