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# Muon anomalous magnetic moment, 𝐵→𝑋_𝑠𝛾 and dark matter detection in the string models with dilaton domination

## Abstract

We consider the muon anomalous magnetic moment $`a_\mu `$ in the string models with dilaton domination with two different string scales : the usual GUT scale and the intermediate scale. After imposing the direct search limits on the lightest neutral Higgs and SUSY particle masses and the lightest neutralino LSP, the $`a_\mu ^{\mathrm{SUSY}}`$ is predicted to be less than $`65(55)\times 10^{10}`$ for $`M_{string}=2\times 10^{16}`$ GeV ($`3\times 10^{11}`$ GeV). If we further impose the $`BX_s\gamma `$ branching ratio, the predicted $`a_\mu ^{\mathrm{SUSY}}`$ becomes lower to $`35\times 10^{10}`$ for intermediate string scale. The resulting LSP - proton scattering cross section is less than $`10^7`$ pb, which is below the sensitivity of the current direct dark matter search experiments, but could be covered by future experiments.

preprint: KAIST-TH 2001/04

The anomalous magnetic dipole moment (MDM) of a muon, $`a_\mu (g_\mu 2)/2`$, is one of the best measured quantities with clean theoretical understanding. Recently, the Brookhaven E821 announced a new data on $`a_\mu `$ :

$$a_\mu ^{\mathrm{exp}}=(11659202\pm 14\pm 6)\times 10^{10}.$$
(1)
On the other hand, the SM prediction for this quantity has been calculated through five loops in QED and two loops in the electroweak interactions  :

$$a_\mu ^{\mathrm{SM}}=(11659159.7\pm 6.7)\times 10^{10}.$$
(2)
This new BNL result is $`2.6\sigma `$ larger than the SM prediction, and the difference between the two,

$$\delta a_\mu a_\mu ^{\mathrm{exp}}a_\mu ^{\mathrm{SM}}=(43\pm 16)\times 10^{10},$$
(3)
could be a signal of new physics beyond the standard model (SM), although the statistical significance has to be improved further and hadronic uncertainties in the vacuum polarization and light - light scattering in the SM prediction should be examined more carefully . There have been many discussions on $`\delta a_\mu `$ in the context of supersymmetric models  , in non-supersymmetric models , as well as in a model independent way .

In this letter, we study the muon anomalous magnetic moment and $`BX_s\gamma `$ in the string models with dilaton domination scenario. If we imposed only the direct search limits for Higgs and SUSY particles and $`BX_s\gamma `$, there remains a large parameter space in the $`(m_{3/2},\mathrm{tan}\beta )`$. But in most of this parameter region, we find that the $`\delta a_\mu a_\mu ^{\mathrm{SUSY}}`$ turns out to be small compared to the BNL E821 result. There remains only a limited region that is consistent with both $`a_\mu `$ and other direct and indirect constraints on $`(m_{3/2},\mathrm{tan}\beta )`$. We also study the neutralino LSP ($`\chi _1^0`$) – proton cross section $`\sigma _{\chi _1^0p}`$, which is relevant to the direct search for neutralino dark matter search experiments.

Let us briefly discuss the string models with dilaton domination scenario. In the present, the most popular extension of the standard model (SM) is the minimal supersymmetric standard model (MSSM), which is presumably a low energy effective theory of more fundamental theory such as superstring or $`M`$ theory. In weakly interacting perturbative string models, the SUSY breaking can be parameterized in terms of auxiliary fields of two different kinds of quantities : dilaton superfield $`S`$ and moduli superfields $`T_i`$ . In principle, the $`F`$ terms of all these fields could contribute to SUSY breaking, and the soft terms of the low energy theory will depend on $`F_S`$ and $`F_{T_i}`$. In this work, we will concentrated on the dilaton domination scenario where only $`F_S`$ plays an important role in SUSY breaking for the following reasons.

The dilaton domination scenario is very intriguing in phenomenological senses, since it provides a solid ground for the universality of sfermion masses at the string scale, thereby solving the SUSY flavor problems. On the contrary, the so-called minimal supergravity scenario, although this model is a kind of benchmark in the SUSY phenomenology, has no such universality when one goes beyond the minimal Kähler metric. For example, the quantum supergravity corrections can generate a significant non-universality in the sfermion mass terms . However, there is an unsatisfactory aspect of dilaton domination scenario with $`M_{\mathrm{string}}2\times 10^{16}`$ GeV : the whole parameter space is excluded by charge and color breaking (CCB) minima . Although one could assume that our universe lives in the metastable state for long time before it decays into a true minima breaking charge and color, it would be nice if this problem could be solved within the particle physics context. The authors of Ref.  showed that this is in fact achieved in intermediate scale string models with dilaton domination scenario. When one lowers the string scale to the intermediate scale, the CCB constraints becomes considerably weaker, and the resulting string models have an ample parameter space consistent with the phenomenological constraints from unobserved Higgs and SUSY particles. Thus the intermediate scale string models with dilaton domination scenario were advocated as a phenomenologically attractive scenario providing a natural solution to the SUSY flavor problem within the string theory context.

For long time, the fundamental scale of the string theory was thought to be close to the Planck scale so that their low energy implications were doomed to be irrelevant, except that some string moduli can play an important role in cosmology. However this picture has drastically changed after the so-called second string revolution . The string scale is now thought to be anywhere from the Planck scale (which is too high from the particle physics point of view) down to the electroweak scale (which is a good news for particle physics experiments) . The important ingredient for this is the existence of solitonic objects called $`D`$ branes on which open string ends can attach . Then SM fields are the excitation modes of open string that can be confined to the $`D3`$ branes. On the other hand, the gravity is the zero mode of a closed string so that it can propagate in the bulk. This can make the fundamental scale different from the Planck scale. Also the presence of $`D`$ branes reduce the number of SUSY generators and it helps us construct realistic (MS)SM like 4-dimensional particle physics models.

Recently a class of Type-I string models were constructed by orientifolding Type IIB string models . These new classes of Type-I string models differ from the old weakly coupled string models in two important aspects. First of all, the string scale can be arbitrary in principle, and one can make some physical arguments for choosing a particular string scale. In this context, the authors of Ref.  argued that the intermediate string scale is natural in many senses : hidden sector and gravity mediated SUSY breaking scenarios, strong CP problem, neutrino masses in the see-saw mechanism, and gauge coupling unification, etc.. Secondly there appear one more moduli field, the Ramond-Ramond superfields $`M_i`$ associated with the blowing up of orbifold singularities in orientifold constructions. This new object appears in the Type-I string models with D branes, and is important in $`U(1)`$ anomaly cancellation and generation of the FI terms as well as string axions as a solution to the strong CP problem . In principle, the $`F`$ terms of all the fields $`S,T_i`$ and $`M_i`$ could contribute to SUSY breaking, and the soft terms of the low energy theory will depend on $`F_S`$, $`F_{T_i}`$ and $`F_{M_i}`$. The generic forms of the soft terms in Type-I string models were described by Allanach et al. . in Type I string models so that one has to include the anomaly mediation and the loop effects in the Kähler potential. However, these loop effects are not well known yet. Therefore they ignored the effects of nonvanishing $`F_{T_i}`$ and $`F_{M_i}`$, and concentrated on the dilaton domination scenario where only $`F_S`$ plays an important role in SUSY breaking. In this work, we consider only the dilaton domination limit for two different string scales, $`M_{string}=2\times 10^{16}`$ GeV and the intermediate string scale $`10^{11}`$ GeV.

Some phenomenological aspects of this class of models with intermediate string scale have begun to be explored. The gauge and Yukawa coupling unifications and Higgs and SUSY particle spectra were discussed in Ref. . Also it was pointed out that the initial scale has a very interesting implication for dark matter search experiments  . The authors of Ref.  used the minimal supergravity type boundary conditions for the soft SUSY breaking terms at the intermediate scale :

$`m_0,M_{1/2}=A,`$where $`m_0`$ and $`M_{1/2}`$ are the universal scalar and the gaugino mass parameters, and $`A`$ is the universal trilinear couplings. This model is not the same as the model we consider in this work (see Eq. (4).) If one starts the RG running from the intermediate scale with the above boundary conditions for the soft SUSY breaking parameters, the size of the $`\mu `$ parameter becomes lower and the Higgsino component of the lightest neutralino LSP may increase, depending on the choice of $`M_0`$ and $`M_{1/2}`$. This could enhance the neutralino LSP couplings to Higgs bosons so that the spin independent neutralino - nucleus scattering cross section much larger than the binolike LSP case.

With such phenomenologically interesting aspects as well as theoretical motivations for string models with dilaton domination scenario, it would be worthwhile to study phenomenological aspects of these models in more detail. Now the new BNL data on the $`a_\mu `$ began to probe the electroweak and SUSY loop effects on $`a_\mu `$. Also it is well known that $`BX_s\gamma `$ branching ratio puts strong constraint on SUSY models, but this constraint was not considered explicitly in the context of the intermediate scale string models with dilaton dominance scenario. Therefore, we study these two observables within the intermediate scale string models with dilaton domination scenario, in addition to the direct search limits considered in the previous study .

Assuming that the cosmological constant vanishes ***The recent determination of the cosmological parameters strongly favors the presence of a sizeable dark energy ($`\mathrm{\Omega }_\mathrm{\Lambda }`$) in the Universe. One can apply the formulae in Refs.  in order to get soft parameters when the nonvanishing cosmological constant. However its size is too small in the TeV scale region we are considering so that its presence is practically unimportant.  and $`R`$ parity is conserved, the soft terms in the dilaton domination scenario are given by

$$M_{1/2}=\sqrt{3}m_{3/2}=A.$$
(4)
Here, $`m_{3/2}`$ is the gravitino mass parameter which is equal to the universal scalar mass $`m_0`$, and $`\mathrm{tan}\beta `$ is another free parameter of this model. We have ignored the gauge group dependent loop correction effects in the gaugino mass parameter $`M_a`$. Therefore, the soft terms of Type I string models in the dilaton domination scenario are identical to the weakly coupled heterotic string models in the dilaton domination scenario. The only difference of these two models are the scale at which the RG running starts, and this effect was shown to be very important  .

We vary two input parameters $`m_{3/2}`$ upto 400 GeV and $`\mathrm{tan}\beta `$ upto 50, and do the standard renormalization group analysis with the above boundary conditions at some string scales $`M_{\mathrm{string}}`$. Then the particle spectra and mixings are determined with resulting parameters at the electroweak scale. For the string scale $`M_{\mathrm{string}}`$ and gauge coupling unification, we consider the following three possibilities We used one loop RG equations for the runnings for gauge and Yukawa couplings so that the gauge coupling unifies at a slightly higher scale than the scale obtained in Ref. . :

* P1 : the string scale at $`M_{\mathrm{string}}=2\times 10^{16}`$ GeV with gauge coupling unification
* P2 : the string scale at $`M_{\mathrm{string}}=3\times 10^{11}`$ GeV without gauge coupling unification
* P3 : the string scale at $`M_{\mathrm{string}}=3\times 10^{11}`$ GeV with gauge coupling unification by adding extra leptons : $`\left(3\times E_R+2\times L\right)`$ and their vectorlike partners

The motivation for this intermediate scale is given by Abel et al. in Ref.  : hidden sector and gravity mediated SUSY breaking scenarios, strong CP problem, neutrino masses in the see-saw mechanism, and gauge coupling unification at this scale by adding vectorlike leptons, etc.. As mentioned before, the whole parameter space of the first case P1 is excluded by CCB constraints , but not in the cases of intermediate scale, P2 and P3 . Also, in the case P2, it was shown that the charged LSP constraint imposes $`\mathrm{tan}\beta <28`$ so that the bottom-tau Yukawa unification is not possible . On the other hand, if one adds extra vectorlike leptons in order to achieve intermediate scale gauge coupling unification, the charged LSP constraint becomes much milder and the bottom-tau Yukawa unification becomes possible for any values of $`\mathrm{tan}\beta `$. We also assume radiative electroweak symmetry breaking condition.

We impose the direct search limits on the lightest Higgs mass

$`m_h>93.5+15x+54.3x^248.4x^325.7x^4+24.8x^50.5\mathrm{GeV},`$
where $`x=\mathrm{sin}^2(\beta \alpha )`$ and $`\alpha `$ is the mixing angle of the CP-even Higgs bosons, as well as on the SUSY particle masses :

$`m_{\chi ^\pm }>84\mathrm{GeV}\text{[18]},`$ $`m_{\chi _1^0}>31\mathrm{GeV}\text{[18]},`$ $`m_{\stackrel{~}{g}}>300\mathrm{GeV}\text{[19]},`$
$`m_{\stackrel{~}{t_1}}>83\mathrm{GeV}\text{[20]},`$ $`m_{\stackrel{~}{\tau _1}}>72\mathrm{GeV}\text{[21]}.`$
It turns out that the lightest neutral Higgs and the lighter stau mass limits are most severe constraints compared to others. In the most parameter space of our model, we have the decoupling case $`m_A^2m_Z^2`$. Therefore, $`\mathrm{sin}^2(\beta \alpha )1`$ and the interaction of the lightest CP even Higgs boson mass is almost SM-like, so $`m_h>113.5`$ GeV is a pretty good approximation in the most parameter space region. We also impose the indirect constraints from $`a_\mu `$  and $`BX_s\gamma `$  at the $`2\sigma `$ level :

$`11\times 10^{10}`$ $`<`$ $`a_\mu ^{\mathrm{SUSY}}<75\times 10^{10}`$ (5)
$`2.18\times 10^4`$ $`<`$ $`B(BX_s\gamma )<4.10\times 10^4.`$ (6)
We also excluded the region where the LSP is charged. If we relax the assumption that the $`R`$ parity is conserved, the charged LSP region may not be excluded and the allowed parameter region would be wider. However, in such a case, there would be additional contributions to the $`a_\mu ^{\mathrm{SUSY}}`$ as well as to the $`BX_s\gamma `$ branching ratio from $`R`$ parity violating interactions, which would make the whole analysis quite complicated. With $`R`$ parity conservation, the LSP will be a good candidate for the cold dark matter, the detection of which are actively pursued now at many places. We will study the neutralino LSP - proton scattering cross section in the allowed parameter space in the string models with dilaton domination with different string scales.

It is well known that the sign of $`a_\mu ^{\mathrm{SUSY}}`$ is correlated with the sign of $`\mu `$, and Eq. (3) implies that $`\mu >0`$ and relatively large $`\mathrm{tan}\beta `$ is preferred and SUSY particles cannot be too heavy. On the other hand, the SM explains the $`BX_s\gamma `$ rate very well so that there cannot be significant new physics contribution to it, if the new physics contribution has the same sign as the SM amplitude. This means that the chargino – stop contributions to $`BX_s\gamma `$ should interfere destructively with the SM and the charged Higgs contributions in order to satisfy the $`BX_s\gamma `$ constraint , which would lead to interesting consequences in other $`B`$ decays. In this work, we used the NLO calculations for SM contributions and the LO results for SUSY contributions to $`BX_s\gamma `$. More complete analysis including the SUSY NLO effects enhanced by large $`\mathrm{tan}\beta `$ will be discussed in a separate publication . And some care should be exercised when we consider the $`BX_s\gamma `$ constraint in SUSY models with large $`\mathrm{tan}\beta `$ region, which is relevant to the BNL data on $`a_\mu ^{\mathrm{SUSY}}`$. If $`\mathrm{tan}\beta `$ is large, then SUSY QCD corrections to the bottom Yukawa couplings can be $`O(1)`$, and one has to make resummation of such enhanced contributions to $`BX_s\gamma `$. Such attempts were made recently and it was found that the SUSY contribution to $`BX_s\gamma `$ for $`\mu >0`$ (which is selected by the $`a_\mu ^{\mathrm{SUSY}}`$) can be enhanced by more than $`50\%`$ for large $`\mathrm{tan}\beta 30`$ . Therefore some points below the $`BX_s\gamma `$ lower bound may be within the bound after large $`\mathrm{tan}\beta `$ terms are appropriately resummed.

In Figs. 1 and 2, we show the allowed regions in the $`(m_{3/2},\mathrm{tan}\beta )`$ plane with $`\mu >0`$ for the case P1 and the correlation between the $`a_\mu ^{\mathrm{SUSY}}`$ and $`BX_s\gamma `$ branching ratio therein, respectively. In this case, the whole region is not compatible with the absence of CCB minima condition, which we ignore for the moment. In Fig. 1, the shaded and the dark regions are excluded by the charged LSP and direct search limits on SUSY and Higgs particles, respectively. It turns out that the lower bounds on the lightest neutral Higgs and the lighter stau masses are the most stringent one. The remaining parameter space is consistent with $`BX_s\gamma `$ branching ratio which is shown by slanted lines. Also the constant $`a_\mu ^{\mathrm{SUSY}}`$ contours for $`a_\mu ^{\mathrm{SUSY}}=(11,27,43)\times 10^{10}`$ are shown in the same parameter space.

From Fig. 2, we observe that the $`a_\mu ^{\mathrm{SUSY}}`$ and $`BX_s\gamma `$ branching ratio is anticorrelated with each other. However, these two are not inversely proportional to each other. Rather the actual correlation is approximately a parabola. The reason is the following. For large $`\mathrm{tan}\beta `$,

$`a_\mu ^{\mathrm{SUSY}}`$ $``$ $`\mu \mathrm{tan}\beta `$
$`(bs\gamma )`$ $``$ $`(\mathrm{SM}\mathrm{Amp}.)+(\mathrm{\#})\times \mu \mathrm{tan}\beta ,`$
where $`\mathrm{\#}`$ is a number depending on SUSY parameters in the loop integral. Since the branching ratio for $`BX_s\gamma `$ is obtained by squaring the amplitude, we will have quadratic dependence of the $`BX_s\gamma `$ branching ratio on $`a_\mu ^{\mathrm{SUSY}}`$. Let us note that if we choose $`\mu >0`$ in order to explain the BNL data, then $`BX_s\gamma `$ branching ratio turns out to be in the relatively lower side. A larger $`a_\mu ^{\mathrm{SUSY}}`$ would be eventually constrained by the direct search limits on Higgs and SUSY particles (especially the lighter stau) and the $`BX_s\gamma `$ branching ratio.

Similar plots for the cases P2 and P3 (the intermediate string scale without and with gauge coupling unification) are shown in Figs. 3, 4 and Figs. 5, 6, respectively. In the P2 case, the allowed region becomes significantly reduced compared to the cases P1 or P3 mainly because of the charged LSP constraint. The resulting $`a_\mu ^{\mathrm{SUSY}}`$ becomes somewhat smaller compared to the case P1, partly because $`\mu `$ parameter gets smaller in the intermediate scale string models, but mainly because the allowed region is too small. $`a_\mu ^{\mathrm{SUSY}}`$ cannot be larger than $`30\times 10^{10}`$ in the P2 case. For the case P3 (Figs. 5 and 6), the allowed parameter space becomes significantly larger compared to the case P2. The $`a_\mu ^{\mathrm{SUSY}}`$ can be as large as $`55\times 10^{10}`$, if we ignore $`BX_s\gamma `$ branching ratio. However, if we impose the $`BX_s\gamma `$ constraint, the possible $`a_\mu ^{\mathrm{SUSY}}`$ cannot be larger than $`35\times 10^{11}`$. In any case, the larger $`a_\mu `$ tends to prefer the smaller branching ratio for $`BX_s\gamma `$.

Let us consider the effect of the muon anomalous magnetic moment on the neutralino LSP - proton scattering cross section $`\sigma _{\chi _1^0p}`$ , which is relevant to the dark matter search experiments. For a given string scale, the universal scalar mass $`m_0(=m_{3/2})`$ at the string scale is approximately proportional to $`\mathrm{tan}\beta `$, when we impose the $`a_\mu ^{\mathrm{SUSY}}`$ and $`BX_s\gamma `$ constraint. Therefore, the SUSY masses tend to increase as $`\mathrm{tan}\beta `$ increases for a fixed $`M_{\mathrm{string}}`$. On the other hand, for a fixed $`\mathrm{tan}\beta `$, the smaller $`m_{3/2}`$ is favored by $`a_\mu `$ data, the SUSY particle masses becomes lighter and the cross section will increase. These behaviors can be seen from Figs. 7, 8 for the case P1. In Fig. 7, we show the constant contours for the cross section $`\sigma _{\chi _1^0p}`$ (in unit of pb) in the $`(m_{3/2},\mathrm{tan}\beta )`$ plane. The dashed curve in the region allowed by the $`BX_s\gamma `$ constraint represents the $`2\sigma `$ lower bound to $`a_\mu ^{\mathrm{SUSY}}`$, and the upper left part of this dashed curve is consistent with the new BNL data on $`a_\mu `$. Note that the neutralino LSP - proton scattering cross section is less than the sensitivity of current direct dark matter search experiment (DAMA, CDMS) ($`10^6`$ pb) , mainly because of the direct search limits on Higgs and SUSY particles as well as the $`BX_s\gamma `$ branching ratio. Therefore the dark matter search experiment cannot be complementary to the indirect constraint from $`BX_s\gamma `$ in the string models with dilaton domination with $`M_{string}=2\times 10^{16}`$ GeV.

In Fig. 8, we show the dependence of the cross section on $`\mathrm{tan}\beta `$, along with the constant contours for $`a_\mu ^{\mathrm{SUSY}}`$ in unit of $`10^{10}`$. The slanted lines represent the points consistent with the $`BX_s\gamma `$ constraint. The left part is cut by the direct search limit and the right part of the slanted lines are cut by the charged LSP constraints. The lower cut of the slanted region is due to the artificial cut at $`m_{3/2}=400`$ GeV. As $`a_\mu ^{\mathrm{SUSY}}`$ increases, the cross section $`\sigma _{\chi _1^0p}`$ also increases, since the scalar mass parameter $`m_{3/2}`$ decreases. For fixed $`a_\mu ^{\mathrm{SUSY}}`$, the cross section is a decreasing function of $`\mathrm{tan}\beta `$, since $`m_{3/2}`$ also increases when $`\mathrm{tan}\beta `$ increases and the combined effects result in the decreasing cross section as a function of $`\mathrm{tan}\beta `$.

In Figs. 9 and 10, we show the same plots for the case P3. (The case P2 is very similar to the case P3 for the neutralino LSP - proton scattering cross section, except that the allowed parameter region is small, and we do not show the plots separately.) In this case, the cross section increases by a factor of $`10`$ compared to the case P1. This is not because the Higgsino component of the LSP increases like the model considered in Ref. . In our case, the gaugino and the scalar mass parameters are not independent with each other, but they are tightly correlated via Eq. (4). In fact, the neutralino LSP in our model is still binolike, not Higgsino like (see Fig. 11), even if the $`\mu `$ parameter decreases compared to the case P1. The reason why the cross section increases in the case P3 compared to the case P1 is that the squark mass becomes lower in the P3 case, for the same reason why the $`\mu `$ parameter becomes lower in the intermediate scale string models. Still, the predicted cross section is less than $`10^7`$ pb, which is below the current direct dark matter search limit over the allowed parameter space. The reason is that the neutralino in the intermediate scale string models with dilaton domination scenario is mainly binolike, not Higgsino like as in Ref. . Note that the model considered in this work Ref.  is not exactly the same as the model we considered. Contrary to the claim made therein, the characters of the neutralino LSP is quite sensitive to the parameters $`m_0`$ and $`M_{1/2}`$, as our discussions demonstrate.

In conclusion, we showed that the parameter space of the intermediate scale Type I string models with dilaton domination scenario are strongly constrained by the recent measurement of the muon anomalous MDM $`a_\mu `$, and also partly by $`BX_s\gamma `$ branching ratio with some reservation for large $`\mathrm{tan}\beta `$. If we impose constraints from direct search limits on Higgs and SUSY particles and $`BX_s\gamma `$ only, there still remains an ample parameter space in $`(m_{3/2},\mathrm{tan}\beta )`$ plane which indicates that the SUSY flavor problem is ameliorated in this model. However a substantial part of this parameter space is ruled out by the lower bound of the new data on the muon anomalous magnetic moment. The resulting $`a_\mu ^{\mathrm{SUSY}}`$ lies in the relatively low side mainly because of the $`BX_s\gamma `$ constraint. In P3 case $`a_\mu ^{\mathrm{SUSY}}`$ is somewhat smaller than P1 case, because the resulting $`\mu `$ parameter becomes smaller. The neutralino LSP – proton scattering cross section is also constrained by the BNL $`a_\mu ^{\mathrm{SUSY}}`$ data. The parameter region resulting in the small cross section is partly removed by the lower bound on $`a_\mu ^{\mathrm{SUSY}}`$. Still, the resulting region is too small to be sensitive to current direct DM search experiments. But in the near future, CDMS at Soudan  or CRESST  will be able to cover a part of this region with $`\sigma _{\chi _1^0p}10^8`$.

###### Acknowledgements.

We are grateful to K. Choi, M. Drees, P. Gondolo, T. Goto, Jihn E. Kim and W.Y. Song for useful communications. This work was supported in part by BK21 program, DFG-KOSEF exchange program and by KOSEF SRC program through CHEP at Kyungpook National University.


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# A New Approach to Construct the Operator on Lattice for the Calculation of Glueball Masses

## 1 Introduction

During the past two decades, extensive Monte Carlo simulations were carried out to calculate the glueball mass spectra on lattice. $`^{\text{[1, 2, 3, 4, 5]}}`$ Most of these papers carried out two key steps: one is the choice of glueball operators with certain quantum number $`J^{PC}`$ basing on the method introduced in Ref.  and the other is the application of variational principle. Meanwhile, with a great amount of the improvement, such as fuzzying and smearing, etc., these approaches surely work well and many results of well-controlled errors are obtained. However, the simulations are still puzzled by an ambiguity, i.e., how to identify the definite spin $`J`$ from the irreducible representation $`R`$ of the cubic point group, according to which the glueball operators transform, because the corresponding between this irreducible representation $`R`$ of cubic point group and spin $`J`$ is not one-to-one.

Meanwhile, basing on the representation theory of $`O(4)`$ group and the hypercubic group, Mandula et. al.$`^{\text{[12]}}`$ developed an elegant scheme for the choice of glueball operators. With the definition of lattice gauge field, they utilized the lattice color electric and magnetic field to construct operators with definite $`J^{PC}`$ through the decomposition of the composition of lattice color electric and magnetic field into certain representation of hypercubic group. But, the correspondence between irreducible representation of hypercubic group and spin $`J`$ is also not one-to-one. The ’leading spin’ is then assumed when $`a0`$. But, this assumption cannot determine the spin uniquely. For example, one don’t know how to separate ’leading spin’ $`J=1^{}`$ from ’leading spin’ $`J=2^+`$ in $`\mathrm{𝟔}^{(+)}`$ representation and one can not get the content of the non-leading spin$`^{\text{[12]}}`$.

We would like to show a possible solution to these troubles in this paper. Unlike above references, we start our discussion with the asymptotic expansion of the operator. By expanding the chosen operator according to power of lattice spacing $`a`$, we require that the leading term of the expansion of the chosen operator belongs to the irreducible representation $`J^{PC}`$ of $`SO(3)^{PC}`$ group. We assume that the leading term of the expansion will give the main effect to the state studied when $`a0`$, and the contribution should be only given by the leading term in the continuum. Therefore, the spin of the corresponding state is uniquely determined by the leading term of the expansion when the lattice tends to continuum.

We claim that there are two advantages in this approach: (1) Appending to the application of variational method one can also study the contribution of the different current ( with the same $`J^{PC}`$) to the definite state; (2) One can determine the spin of the corresponding state unambiguously and directly. In this way, we can distinguish state with definite $`J^{PC}`$ from other $`J^{PC}`$ states.

Some observations are shown in the forthcoming section. We introduce our method in section 3 and give an example of pre-calculation to verify our method in section 4. Section 5 is a short summary.

## 2 Some Observations

In the continuum, the glueball states with definite quantum number $`J^{PC}`$ make up of the bases of certain irreducible representation $`J^{PC}`$ of $`SO(3)^{PC}`$ group. But, on lattice, there is only its finite point subgroup, $`O^{PC}`$, and its corresponding irreducible representations $`R^{PC}(R=A_1,A_2,E,T_1`$ and $`T_2)`$. Then to measure glueball mass in lattice QCD, there arises such problem: how we get correct results by only utilizing $`O^{PC}`$ group. To solve the problem, authors make the continuum limit assumption($`\beta =\mathrm{}`$) since Berg and Billoire$`^{\text{[1]}}`$, i.e., denoting masses of the states extracted from operators in the irreducible representation $`R`$ by $`m(R)`$ and masses of the states with certain spin $`J`$ by $`m(J)`$, they assume:

$`\begin{array}{cc}m(0^{PC})=m(A_1^{PC}),\hfill & \hfill (1a)\\ m(1^{PC})=m(T_1^{PC}),\hfill & \hfill (1b)\\ m(2^{PC})=m(E^{PC})=m(T_2^{PC}),\hfill & \hfill (1c)\\ m(3^{PC})=m(A_2^{PC}).\hfill & \hfill (1d)\end{array}`$

But as Ref.  shows, this assumption is not always right. From simulation results, in Ref. , for example, $`T_1^{++}`$ channel was not interpreted as $`J^{PC}=1^{++}`$ states but most likely as $`J^{PC}=3^{++}`$ state ( less likely $`J=6,7,9,\mathrm{}`$ interpretation cannot rule out ), since it seems this channel degenerated with $`A_2^{++}`$ channel in the continuum. As to the $`T_1^+`$ channel, it was interpreted as $`J^{PC}=1^+`$ state instead of $`3^+`$. But, $`A_2^+,T_1^+`$ and $`T_2^+`$ channels become degenereted in the continuum and they were interpreted as $`3^+`$ state. Therefore, we hope to develop an approach to determine spin $`J^{PC}`$ of states studied directly and uniquely in lattice simulation.

Meanwhile, on a $`D=2+1`$ lattice, Johnson and Teper$`^{\text{[13]}}`$ found that in $`A_1^{++}`$ channel there exist two states with different masses. They interpret the higher one as $`4^{++}`$ state and lower one as $`0^{++}`$ state. Therefore, they also consider that one needs a systematic and general procedure to construct operators of arbitrary spin as $`a0`$$`^{\text{[13]}}`$.

Now, we present a possible procedure to solve these problems here. Let us begin the discussion with some observations.

A.
An arbitrary state $`|\psi >`$ can be regarded as generated by current $`o`$ acting on vacuum $`|0>`$:

$$|\psi >=o|0>.$$
(2)
Since $`|0>`$ is invariance under Poincare group and $`SU_C(3)`$ group, the character of $`|\psi >`$ can be described by $`o`$. For simplicity, we only consider currents with mass dimension 4 here, saying $`B_i^a(x)B_j^b(x)`$, where $`B_i^a`$ is color magnetic field and $`i,j=1,2,3`$.

Since $`|\psi >`$ is color singlet, we also require $`o`$ is color singlet. One can get 6 color singlet currents from above combinations:

$$2Tr(B_iB_j)=\underset{a=1}{\overset{8}{}}B_i^aB_j^a,$$

where $`B_i=\underset{a=1}{\overset{8}{}}B_i^a\frac{\lambda ^a}{2}`$.

We also require $`|\psi >`$ and $`o`$ transform as certain representation $`J^{PC}`$ under $`SO(3)^{PC}`$ group. Since $`\stackrel{}{B}`$ transforms as $`1^+`$ under this group, The $`P,C`$ of $`Tr(B_iB_j)`$ are $`++`$. Using C-G coefficients, we can decompose these bases consisting of $`Tr(B_iB_j)`$ into $`J=0`$ and $`J=2`$( Due to color singlet, there is no bases with $`J=1`$). 111 The systemic decomposition was well discussed by Jaffe et al$`^{\text{[14]}}`$ in the study of the qualitative features of the glueball spectrum. They suggest to construct glueball operators for certain $`J^{PC}`$ states with color magnetic and electric fields in the continuum case. But, we should go further to study the construction of operators on lattice as the rest of the paper points out.  Then, in the subduced representation $`JO`$ of the rotation group $`SO(3)`$ restricted to subgroup $`O`$, we find that the base in $`J=0`$ is the basis of representation $`A_1`$, and we can further reduce another five bases in $`J=2`$ according to irreducible representations $`E`$ and $`T_2`$ of the cubic point group. So, we can categorize these bases as:

$`\begin{array}{ccc}J=0:\hfill & a_{11}=Tr(B_1B_1+B_2B_2+B_3B_3);\hfill & \hfill (3a)\\ J=2:\hfill & e_1=Tr(B_1B_1B_2B_2),e_2=Tr(B_1B_1+B_2B_22B_3B_3);\hfill & \hfill (3b)\\ & t_{21}=Tr(B_2B_3),t_{22}=Tr(B_1B_3),t_{23}=Tr(B_1B_2).\hfill & \hfill (3c)\end{array}`$

Here $`a_{11}`$ is the basis of representation $`A_1`$, $`e_1`$ and $`e_2`$ construct bases of representation $`E`$, while $`t_{21},t_{22}`$ and $`t_{23}`$ just make up of bases of representation $`T_2`$.

This is just what table 3 ( see Appendix) tells us: the subduced representation $`J=2`$ of the rotation group can be decomposing into representation $`E`$ and $`T_2`$ in the cubic group; the subduced representation $`J=0`$ is just representation $`A_1`$.

We can make similar analysis for higher mass-dimensional gauge invariant operator consisting of color magnetic field and its covariant derivative.

B.
Now, we consider how to construct a glueball operator on lattice. By expanding the chosen operator according to power of spacing $`a`$, we require that the leading term of the expansion of the chosen operator belongs to and only belongs to the irreducible representation $`J^{PC}`$ of $`SO(3)^{PC}`$ group. This is the key point of this paper. Therefore, we first consider the perturbative expansion of Wilson loops on lattice according to power of lattice spacing $`a`$. A simple example is plaquette operator (We denote unit vector in the positive $`i`$-direction by $`\widehat{i}`$):

$$O_{ij}=\underset{n}{}O_{ij}(n)=\underset{n}{}Tr[1U(n,i)U(n+\widehat{i},j)U^1(n+\widehat{j},i)U^1(n,j)],$$
(4)
where the link variable $`U`$ is a connector and defined by

$$U(n,i)=P\mathrm{exp}(i_0^adtA_i(an+\widehat{i}t),$$
(5)
Where $`P`$ is path-order operator.

There are two methods to expand the operator. One is the application of non-Abelian Stokes theorem$`^{\text{[7, 8]}}`$ and the other one is introduced by Luscher and Weisz in Ref. . We use both methods and get the same results:

$`O_{ij}=`$ $`{\displaystyle \underset{n}{}}\{{\displaystyle \frac{a^4}{2}}Tr(F_{ij}F_{ij})(n)+{\displaystyle \frac{ia^6}{6}}Tr(F_{ij}F_{ij}F_{ij})(n)`$ (6)
$`{\displaystyle \frac{a^6}{24}}Tr(F_{ij}(D_i^2+D_j^2)F_{ij})(n)\}+O(a^8),`$
where $`F_{ij}=_iA_j_jA_ii[A_i,A_j]`$ is gauge field and $`D_i=_ii[A_i,]`$ is covariant derivative.

We now consider the $`PC=++`$ sector of operators, or real part of operators in Eq. (6) with ignoring the second term of r.h.s. in Eq. (6). Due to $`O_{ji}=O_{ij}^{}`$, there are three non-zero independent operators $`ReO_{12},ReO_{23},ReO_{31}`$. Restricting oneself into the cubic group, one can combine these operators into representation $`A_1^{++}`$ and $`E_2^{++}`$:

$`A_1^{++}:`$ $`Re(O_{23}+O_{13}+O_{23})={\displaystyle \frac{a^4}{2}}{\displaystyle \underset{n}{}}Tr(B_1B_1+B_2B_2+B_3B_3)(n)+O(a^6);`$
$`E^{++}:`$ $`Re(O_{23}O_{13})={\displaystyle \frac{a^4}{2}}{\displaystyle \underset{n}{}}Tr(B_1B_1B_2B_2)(n)+O(a^6),`$
$`Re(O_{23}+O_{13}2O_{12})={\displaystyle \frac{a^4}{2}}{\displaystyle \underset{n}{}}Tr(B_1B_1+B_2B_22B_3B_3)(n)+O(a^6),`$ (7)
where color magnetic field is $`B_i=\frac{1}{2}\underset{jk}{}ϵ_{ijk}F_{jk}`$.

We suppose that the leading term gives the most contribution of the operator when $`a`$ is small enough, or, only the leading term gives the contribution in the continuum. While comparing Eq. (2) to Eq. (3), it is assured that, in the continuum limit, the state extracted from such operator $`A_1^{++}`$ is $`J=0`$, and the states extracted from the operator in $`E^{++}`$ corresponds to $`J=2`$ state.

We should emphasis again, in the general case, the continuum limits of the operator in representation $`E`$ or in $`T_2`$ is not always corresponding to $`J=2`$, i.e., the parallelism in Eq. (1) does not always hold. Only after expanding the chosen operator as we do above, we are then able to affirm or disaffirm the parallelism.

By the way, we should point out here that the non-leading terms in the expansion of the operator do not always belong to the same $`J^{PC}`$ as that of leading term, which will bring up the mixing with different spin $`J`$. But, as argued above, we expect that this artificial mixing will decrease with the decreasing of lattice spacing $`a`$ so that the mixing should vanish when $`a0`$ although it will affect our error estimate. On the other hand, we can utilize non-leading terms to explore high-spin states.

These two examples tell us that to calculate the mass of the definite $`J^{PC}`$ state, we should require the continuum limits of our operators belong to and only belong to $`J^{PC}`$ representation of $`SO(3)^{PC}`$ group. One can get this aim by using the combination of the different operators which belong to the same $`R^{PC}`$. We will present an example to construct the operator in the following section and then show the simulation results and discuss the errors in section 4.

## 3 The Construction of the Operator

We exemplify here how to construct operator $`0^{++}`$ and $`2^{++}`$ up to $`a^4`$. On lattice, gauge-invariant current $`o`$ with $`0^{++}`$ corresponding to the scalar glueball can be written as

$$o=\underset{n}{}\{a^4\underset{i=1}{\overset{3}{}}Tr(B_iB_i)(n)+a^6\times \text{(}currentwithmassdimension6)+\mathrm{}\},$$
(8)
where the current with mass dimension 6 is the combination of $`\underset{i,j}{\overset{3}{}}Tr(D_iF_{ij}D_iF_{ij})`$, $`\underset{i,j,k}{\overset{3}{}}Tr(D_iF_{jk}D_iF_{jk})`$ and $`\underset{i,j,k}{\overset{3}{}}Tr(D_iF_{ik}D_jF_{jk})`$. For simplicity, we only consider the current $`o`$ up to mass dimension 4 in this paper. Then, let us observe the sum of the planar special $`2\times 1`$ rectangular over all lattice sites:

$`O_{ij}^{}`$ $`=`$ $`{\displaystyle \underset{n}{}}O_{ij}^{}(n)`$ (9)
$`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{n}{}}Tr\{[1U(n,i)U(n+\widehat{i},i)U(n+2\widehat{i},j)U^1(n+\widehat{i}+\widehat{j},i)`$
$`U^1(n+\widehat{j},i)U^1(n,j)]+[1U(n,i)U(n+\widehat{i},j)U(n+\widehat{i}+\widehat{j},j)`$
$`U^1(n+2\widehat{j},i)U^1(n+\widehat{j},j)U^1(n,j)]\}.`$
The real part of the expansion for the operator $`O_{ij}^{}`$ is

$`ReO_{ij}^{}`$ $`=`$ $`{\displaystyle \underset{n}{}}\{{\displaystyle \frac{a^4}{2}}4Tr(F_{ij}F_{ij})(n)`$ (10)
$`{\displaystyle \frac{a^6}{24}}10Tr(F_{ij}(D_i^2+D_j^2)F_{ij})(n)\}+O(a^8).`$
Then, we define

$$\mathrm{\Theta }_{ij}(n)=Re(O_{ij}(n)\frac{1}{10}O_{ij}^{}(n)).$$
(11)
Continuum limit of operator $`\mathrm{\Theta }_{ij}`$ is

$$\mathrm{\Theta }_{ij}=\underset{n}{}\frac{3a^4}{10}Tr(F_{ij}F_{ij})+O(a^8).$$
(12)
Decomposing $`\mathrm{\Theta }_{ij}`$ into $`A_1^{++}`$ according to traditional method, we get the basis of representation $`A_1^{++}`$:

$`F`$ $``$ $`\mathrm{\Theta }_{12}+\mathrm{\Theta }_{13}+\mathrm{\Theta }_{23}`$ (13)
$`=`$ $`{\displaystyle \underset{n}{}}{\displaystyle \frac{3a^4}{10}}Tr(B_1B_1+B_2B_2+B_3B_3)+O(a^8).`$
Apparently, the quantum number of continuum limit of $`F`$ is $`0^{++}`$. In other words, $`F`$ transforms as $`0^{++}`$ under $`SO(3)^{PC}`$ group up to $`a^4`$. We expect that the symmetry of $`SO(3)`$ has been restored when $`a0`$, the extracted state should be mainly given by the leading term of $`F`$, so the extracted state is $`0^{++}`$ one in the continuum limit. Operator $`F`$ is our aimed operator for $`0^{++}`$ state.

We may also choose the bases $`G_1`$ and $`G_2`$ of representation $`E^{++}`$ to measure tensor glueball mass as follows. The operators and their expansion are:

$$G_1=Re(\mathrm{\Theta }_{23}\mathrm{\Theta }_{13})=\underset{n}{}\frac{3a^4}{10}Tr(B_1B_1B_2B_2)+O(a^8),$$
(14)
and

$$G_2=Re(\mathrm{\Theta }_{23}+\mathrm{\Theta }_{13}2\mathrm{\Theta }_{12})=\underset{n}{}\frac{3a^4}{10}Tr(B_1B_1+B_2B_22B_3B_3)+O(a^8).$$
(15)
According to (3b), they belong to bases of representation $`2^{++}`$ up to $`O(a^4)`$.

## 4 Simulation Results

Under the quenched approximation, we perform our calculation on anisotropic lattice with improved gluonic action as chosen in Ref. $`^{\text{[9]}}`$

$$S_{II}=\beta \{\frac{5\mathrm{\Omega }_{sp}}{3\xi u_s^4}+\frac{4\xi \mathrm{\Omega }_{tp}}{3u_s^2u_t^2}\frac{\mathrm{\Omega }_{sr}}{12\xi u_s^6}\frac{\xi \mathrm{\Omega }_{str}}{12u_s^4u_t^2}\},$$
(16)
where $`\beta =6/g^2,g`$ is the QCD couple constant, $`u_s`$ and $`u_t`$ are mean link renormalization parameters(we set $`u_t=1`$), $`\xi =a_s/a_t`$ is the aspect ratio, and $`\mathrm{\Omega }_{sp}`$ includes the sum over all spatial plaquettes on the lattice, $`\mathrm{\Omega }_{tp}`$ indicates the temporal plaquettes, $`\mathrm{\Omega }_{sr}`$ denotes the planar $`2\times 1`$ spatial rectangular loops and $`\mathrm{\Omega }_{str}`$ refers to the short temporal rectangles( one temporal and two spatial links). More detail is given in Ref. . In each $`\beta `$ calculation, we set 2800 sweeps to make configurations reach to equilibrium and make measurement once after every four sweeps. Our calculation spends 80 bins in which there are 70 measurements after reaching equilibrium. The method to set the scale used here is introduced by ref . For each $`\beta `$, we have measured $`u_s^4`$ and found they coincide with those in Ref.  in the error bound. So we adopt the data in Ref.  as our energy scale. Table 1 shows the simulation parameters

| $`\beta `$ | $`\xi `$ | $`u_s^4`$ | Lattice | $`r_s/r_0`$ | $`a_s(fm)`$ |
| --- | --- | --- | --- | --- | --- |
| 1.7 | 5 | 0.295 | $`6^3\times 30`$ | 0.8169 | 0.39 |
| 1.9 | 5 | 0.328 | $`8^3\times 40`$ | 0.727 | 0.35 |
| 2.2 | 5 | 0.378 | $`8^3\times 40`$ | 0.5680 | 0.27 |
| 2.4 | 5 | 0.409 | $`8^3\times 40`$ | 0.459 | 0.22 |
| 2.5 | 5 | 0.424 | $`10^3\times 50`$ | 0.407 | 0.20 |

Table 1 The glueball simulation parameters$`^{\text{[3]}}`$. Here we assume $`r_0=410(20)MeV`$.

As argued above, we choose operator $`F`$ to calculate scalar glueball mass and operator $`G_1`$ and $`G_2`$ to calculate tensor glueball mass. As usual, we calculate the average over sample vacua of a correlation $`C(t)=<0|o^R(t)o^R(0)|0>`$, where $`o^R(t)=o(t)<0|o(t)|0>`$ is the vacuum-subtracted form of the chosen operator, to determine masses of the corresponding glueball states with the improvements such as fuzzying and smearing. At the same time, following the mean field theory$`^{\text{[10]}}`$, we also replace link variant $`U`$ by $`U/u_s`$ in the chosen operators due to the tadpole correction. After such programmes, we get our results in each $`\beta `$ which are shown in table 2:

| $`\beta `$ | 1.7 | 1.9 | 2.2 | 2.4 | 2.5 |
| --- | --- | --- | --- | --- | --- |
| scalar | 0.609(4) | 0.515(8) | 0.412(7) | 0.315(6) | 0.322(2)) |
| tensor | 1.019(3) | 0.95(1) | 0.71(2) | 0.548(6) | 0.519(4) |

Table. 2 Glueball energy $`m_Ga_t`$ for each $`\beta `$.
The numerals in the brackets are the error estimates.

Now we comment a little on the error estimate.

First, our action breaks the rotation symmetry to $`O(a_s^4,a_t^2)`$, i.e., the upper limit of the precision in the calculation is $`O(a_s^4,a_t^2)`$. Since as argued by many authors, the contribution of $`O(a_t^2)`$ can be ignored, the upper limit of the precision here is $`o(a_s^4)`$.

Second, we ignore terms(currents) with mass dimension 6 in Eq. (8). Due to dimensional analysis, the contribution of the terms to error should have a square mass suppression$`^{\text{[14]}}`$, which will make two effects on our mass measurement. One is that we should include it in systematic error in the continuum limit, which needs further calculation to get its accurate value. Here we simply expect that it is about $`(\mathrm{\Lambda }_{QCD}/M)^2`$, where we set $`\mathrm{\Lambda }_{QCD}250MeV`$ and $`M`$ is measured mass. The second is that it will takes $`O(a_s^2)`$ error when $`a_s0`$. Since it is not statistical error, its contribution to error can be fitted by $`c_2a_s^2+c_4a_s^4+\mathrm{}`$.

From the argument and calculated data, we use the formula $`m(0^{++},a_s)=1.7541.514(a_s/r_0)+1.773(a_s/r_0)^2`$ and $`m(2^{++},a_s)=2.417+0.783(a_s/r_0)^20.787(a_s/r_0)^4`$ ( unit: $`GeV`$) to fit our data. We present our data and fitting curves in Fig. 1.

The statistical error is $`0.076GeV`$ for scalar glueball and $`0.044GeV`$ for tensor glueball. According to Ref. , systematic error is 1 percent ( from aspect ratio ). But since our method also gives about 2 and 1 percent systematic error for $`0^{++}`$ and $`2^{++}`$ states respectively, the total systematic error is about 2.2 percent( $`39MeV`$ ) and 1.4 percent( $`34MeV`$ ) respectively. Therefore, the mass of scalar glueball is $`1.754(85)GeV`$ and the mass of tensor glueball is $`2.417(56)GeV`$. Including the uncertainty in $`r_0^1=410(20)Mev`$, Our final results are: $`M_G(0^{++})=1754(85)(86)MeV`$ and $`m_G(2^{++})=2417(56)(117)MeV`$.

## 5 Conclusion

Basing on the connection of the asymptotic expansion of the operator and the quantum number $`J^{PC}`$ of the extracted state, we present a new approach to construct operator on lattice for the calculation of the glueball mass, which may solve the ambiguity in the simulation. This approach points out that, in general, to calculate the mass of definite $`J^{PC}`$ glueball states, first one should write out these currents which transform as the representation $`J^{PC}`$ under the $`SO(3)^{PC}`$ group in continuum and decompose them into irreducible representations $`R^{PC}`$ of the group $`O^{PC}`$ in the subduced representation which is obtained by trivially embedding the $`O^{PC}`$ group into the $`SO(3)^{PC}`$ group; then one should construct corresponding operators which belongs to the representation $`R^{PC}`$ of the $`O^{PC}`$ group on lattice, its continuum limits should be those currents mentioned above.

To verify our approach, we calculate the scalar and tensor glueball mass under the quenched approximation in this approach. Since the continuum limit of operator $`F`$ is actual $`0^{++}`$, we affirm the mass extracted from the operator $`F`$ is scalar glueball mass and its value is $`1754(85)(86)MeV`$. With the same reason, the mass extracted from operator $`G_i(i=1,2)`$ is the tensor glueball one and its value is $`2417(56)(117)MeV`$. These results are consistent with those obtained in references .

Apparently, there is no radical obstacle to prevent us to calculate the mass of states with any spin $`J`$ including $`J4`$ in this approach. We will make such study systematically. We have first calculated the mass of the ground $`4^{++}`$ states in the $`E^{++}`$ channel with $`2^{++}`$ stete under the quenched approximation in this approach. It will be shown elsewhere.

Of course, the operator, its continuum limit transform as $`J^{PC}`$ of $`SO(3)^{PC}`$ group, is not unique. For example, one can also construct the operator including color electric field. With these operators, one can determine their relative weights of contribution by variational principle. But, we did not make such treatment here.

To compare our results with the experiments, we need to calculate it on an unquenched lattice. We should also study the mixing between glueball states and normal mesons with the same $`J^{PC}`$. Such works should be finished in future.

## Acknowledgements

We would like to thank Prof. Z. Q. Ma, T. Huang and K. F. Liu for the helpful discussions and useful comments.

This works is supported by the National Natural Science Fundation of China under the Grant No. 19991487, 10075051, and by the National Research Center for Intelligent Computing System under the contract No. 99128, 00132.

## Appendix

In the cubic group, the subduced representation $`J`$ of irreducible representation $`J`$ can be decomposed into irreducible representation $`R`$. Table 3 shows the multiplicity of decomposing $`J`$ up to $`J=6`$. It is well known that the subduced representation with $`J2`$ are reducible and only up to $`J=3`$ do new irreducible representation of the cubic group show up.

| $`R\backslash J`$ | 0 | 1 | 2 | 3 | 4 | 5 | 6 |
| --- | --- | --- | --- | --- | --- | --- | --- |
| $`A_1`$ | 1 | 0 | 0 | 0 | 1 | 0 | 1 |
| $`A_2`$ | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
| $`E`$ | 0 | 0 | 1 | 0 | 1 | 1 | 1 |
| $`T_1`$ | 0 | 1 | 0 | 1 | 1 | 2 | 1 |
| $`T_2`$ | 0 | 0 | 1 | 1 | 1 | 1 | 2 |

Table 3 The Subduced representations of rotation group
up to $`J=6`$ for the cubic group.

## Figure Caption

Figure 1 Masses of scalar and tensor glueball against the lattice spacing $`(a_s/r_0)^2`$. The fitting curve are $`m(0^{++},a_s)=1.7541.514(a_s/r_0)^2+1.773(a_s/r_0)^4`$ for scalar glueball mass and $`m(2^{++},a_s)=2.417+0.783(a_s/r_0)^20.787(a_s/r_0)^4(unit:GeV)`$ for tensor glueball mass. The masses in continuum limit are $`1.754(76)GeV`$ and $`2.417(44)GeV`$ if we only consider the statistical error. The top data and curve: $`m(4^{++},a_s)=3.651.22(a_s/r_0)^2+2.74(a_s/r_0)^4(unit:GeV)`$ is for $`4^{++}`$ glueball mass.


text:
# The Smectic Phase of Spherical-Fan Shaped Molecules. A Computer Simulation Study

## Abstract

We have used Monte Carlo $`NPT`$ computer simulations to study a system of spherical fan shaped particles made of three hard discs fused along a common diameter. The calculated equation of state indicates a strong, entropy driven, first order transition from the isotropic phase to a layered phase that has the basic characteristics of the usual smectic A mesophase but with strongly correlated rotations about the symmetry axes of neighbouring molecules.

During the last decades computer simulations, have become a very powerful tool not only for testing theories but also for confirming and predicting phase behaviour in a wide class of simple as well as complex model systems. In the late 50’s, the fogy landscape in the field of freezing transition for hard sphere systems was cleared up by the famous computer simulations of Alder and Wainwright  and of Wood and Jacobson . These simulations showed that such systems could indeed form stable crystals. Three decades later, simulations by Frenkel and co-workers  confirmed Onsager’s theory  for the entropically driven order disorder transition in systems of long hard rods. Since then, numerous computer simulation efforts have shown that even highly idealized molecular systems, interacting exclusively with steric repulsions, can exhibit a rich variety of anisotropic mesophases. Thus, sufficiently anisometric “hard” particles can form phases of the same symmetries with the known liquid crystalline phases i.e. calamitic and discotic nematics, smectics, columnar (for a review see ) as well as novel phases that are yet to be observed in nature (e.g. cubatic ). Moreover, computer simulations of hard particles have provided clear insights into the role of packing entropy in driving phase transitions to and among liquid crystalline phases and in determining their structure . The neglect of short range “soft” interactions or longer ranged electrostatic interactions or molecular flexibility and the associated conformational changes, limits theory and computer simulations to a qualitative description of real systems, usually without claims of quantitative reliability. Nevertheless, mimicking the basic molecular properties with simplified hard body models and making computer experiments with them, thus taking into account nearly exactly the short range intermolecular correlations, could be a first step towards the molecular engineering of new materials with novel and possibly desirable properties.

At the same time, the synthetic efforts of chemists in the field of liquid crystals have produced a number of novel molecular structures and mesophases that have generated further research excitement and have inspired new molecular simulations. Most recently, supermolecular systems of dendritic architecture of controlable sizes, shapes and rigidity have been made and found to form mesophases with unusual properties . Interestingly, such systems produce anisotropic fluid phases even when the global shape of the supermolecules (the “molecular envelope”) is not sufficiently (or not at all) anisometric by the standards used for usual low molar mass liquid crystals . This phenomenon can be rationalised in terms of strongly anisotropic interactions that appear at short intermolecular distances where substantial interpenetration of the molecular envelopes occurs. In hard-body modelling of the interactions this corresponds to molecules of highly non-convex shapes, with the non-convexity giving rise to strong orientational correlations among the molecules at short distances. Strictly, the shapes of molecules are in general non-convex. However, orientational ordering in common liquid crystals is primarily a result of anisometry of the molecular shape, although non-convexity is clearly involved as an additional factor in bent-rod molecular models of smectics such as the zig-zag model  and the banana smectogen models . Other multi-rod models, such as the “Onsager crosses” studied by Blaak and Mulder in connection with the formation of cubatic phases , stipulate non-convex molecular shapes although their primary intention is to convey the competition among different molecular directions of alignment. To our knowledge, shape non-convexity has not been explicitly addressed as the molecular feature underlying the formation of orientationally ordered fluid phases in classes of compounds where anisometry of the global molecular shape is marginal or completly absent.

In this paper we present the first results of our study of liquid crystalline phases originating from non-convexity of the molecular shape. To completely remove any influence from global shape anisometry we have chosen at this stage to study molecules whose global shape is spherical. We have performed Monte Carlo (MC) simulations of a system of fan-shaped hard-body molecules made of three infinitely thin discs fussed symmetrically along a common diameter, as shown in Fig. 1. The molecular $`z`$-axis is chosen to coincide with the direction of the common diameter, the $`x`$-axis is chosen along the normal to the surface of one of the three discs and the $`y`$-axis completes a right-handed orthogonal molecular axis frame. The diameter of the discs, and therefore of the spherical envelope of the entire fan-shaped molecule, is denoted by $`D`$.

Using the standard MC method of Wood  we have studied the thermodynamic and structural properties of hard spherical fans in the isothermal-isobaric $`(NPT)`$ ensemble. An advantage of this MC-$`NPT`$ method is that the equation of state of the system is obtained directly for a sequence of constant pressures and the corresponding densities are calculated as ensemble averages. Each MC trial move consists of a random displacement of the centre of mass of a particle followed by a random rotation around one of the molecular axes . The move is accepted if the particle in the new state does not overlap with any of the other particles, otherwise the move is rejected. The variations in the volume of the sample are introduced by random changes in the logarithm of the volume . The maximum molecular displacements, rotations and volume changes are adjusted so that the acceptance ratio for the corresponding trial moves lie around $`30\%`$. In what follows, pressure and density are expressed in terms of molecular quantities according to the usual dimensionless parameterisation: $`P^{}=Pv_s/kT`$ and $`\eta =\rho v_s`$, where $`\rho =N/V`$ is the molecular number density and $`v_s=\pi D^3/6`$ is the volume of the spherical envelope, i.e. of a sphere with diameter equal to the diameter of the discs. Distances are expressed in units of D.

The size of the system and the shape of the simulation box do not seem to affect critically the results. Simulating systems from $`N=125`$ particles up to $`N=600`$, using cubic or variable shape box, yield essentially the same results for the equation of state and the relevant thermal averages, apart from differences in the standard deviations of the calculated averages. In what follows we present results of systems containing $`N=600`$ particles in cubic boxes. One MC cycle consists on average of N displacement/reorientation attempts followed by one attempted volume change. The particles are initially placed on a fcc lattice and the system is equilibrated at low pressure, well in the isotropic phase. The system is then gradually compressed to higher densities by increasing the pressure. For each pressure (using as initial configuration the last configuration of the previous pressure) the system is equilibrated for $`5\times 10^5`$ MC cycles and ensemble averages are accumulated over at least a further $`5\times 10^5`$ MC cycles. The required MC cycles in the vicinity of the phase transition are by one order of magnitude longer in order to obtain reliable statistics. The calculated phase diagram is given in Fig. 2. It is apparent that at $`P^{}9.1`$ a first order transition takes place and the system condenses from a low density phase $`\eta 0.83`$ to a new phase with appreciably higher density $`\eta 0.93`$. Once the high pressure phase has been reached, the phase diagram is reproduced with negligible hysteresis by expansion of the system.

Visualization of the low and high density phases at the boundaries of the phase transition, shown in Fig. 3, makes it evident that the low pressure phase is , as expected, isotropic whereas the dense phase has both, layered structure and long range orientational order of the $`z`$-axes of the spherical fans. In order to quantify the orientational order we have calculated the principal order parameter $`S=P_2(𝐳𝐧)`$ where $`P_2`$ is the second Legendre polynomial, $`𝐳`$ corresponds to the direction of the molecular $`z`$-axis and $`𝐧`$ is the director (symmetry axis) of the phase (for details see ) and the angular brackets denote ensemble averaging. In the ordered phase S increases slowly with increasing the pressure from a value $`S0.82`$ at the transition to $`S0.88`$ at $`P^{}=12`$.

In order to characterize the phases in some detail we have calculated from the simulations the usual orientationally averaged radial correlation function $`g(r)`$, as well the orientational correlation function $`g_2^{zz}(r)P_2(𝐳(0)𝐳(r))`$ where $`𝐳(0)`$ is the direction of the molecular $`z`$-axis of a particle at the origin and $`𝐳(r)`$ is the corresponding direction of a particle at distance $`r`$ from the origin. Fig. 4(a) shows the calculated $`g(r)`$ for four different pressures. For pressures corresponding to the isotropic phase the first peak appears at $`r=1`$ while for higher pressures it appears at $`r0.62`$. The latter value is very near the closest distance of approach ($`r=1/\sqrt{3}`$) of two molecules oriented such that their $`z`$-axes are side-by-side parallel and a disc blade of the one exactly bisects the dihedral angle formed by two adjacent blades of the other. The position of this peak, together with the average intermolecular distance calculated from the density of the ordered phase and together with analogous features of the other correlation functions to be discussed below, indicate that the spherical envelopes of neighbouring molecules overlap considerably in a way that the blades of one molecule are accommodated in the grooves between the blades of its side-by-side neighbours, thereby giving rise to strong correlations of the rotations about the z molecular axes. At high pressures, the persisting structure of $`g(r)`$ at large distances is primary due to the layering of the molecules.

In a system with long range orientational order $`g_2^{zz}(r)`$ becomes long ranged and its limiting value at large distances tends to $`S^2`$ . The first high peak at $`r0.5`$ corresponds to the minimum non-overlapping distance of two particles with parallel $`z`$-axes (half diameter). Higher rank orientational correlation functions show the expected behaviour namely, vanish at long distances in the isotropic phase and level off at a finite value in the layered phase.

To examine the positional order we have evaluated the correlation functions $`g_{}(r_{})`$ and $`g_{}(r_{})`$ shown in Fig 4(c) and (d). These describe the probability of finding a pair of molecules with magnitude $`r_{}`$ ( $`r_{}`$) for the projection of their intermolecular vector along (perpendicular to) the layer normal. For the layered phase $`g_{}(r_{})`$ maps the density modulation along the director, with the period of the density wave yielding the layer spacing. The nonzero values of the density wave in the inter-layer region (Fig. 4(c)) indicate that some particles are found between the layers. The layer spacing at the transition is approximately one molecular diameter and decreases slightly with increasing pressure, indicating that the phase does not exhibit strong interdigitation of the layers , at least up to $`P^{}=12`$. Furthermore, as evident from Fig. 4(d), the absence of long range positional correlations (structureless $`g_{}(r_{})`$ at long distances) shows that the phase exhibits liquid like positional behaviour within the layers, characteristic of a smectic A mesophase. Moreover, we observe that the second high peak in the radial distribution function, at $`r1`$, is not exhibited by $`g_{}(r_{})`$, indicating that this peak originates from correlations among particles in different layers.

Spherical fan molecules made of two discs or of more than three discs have also been considered. Preliminary simulations of two disc fans showed that their interactions are not sufficiently anisotropic to clearly produce orientationally ordered phases. Fans with four or five discs show qualitatively the same behaviour as three disc fans but with the transition to the ordered phase shifted towards higher pressures. As the number of discs in the fan molecules increase, their phase organisation tends to that of hard spheres. Preliminary runs show that ten disc spherical fans behave practically as hard spheres. Symmetric three-disc fans with discs of finite thickness were also considered. The thickness of the discs controls the extent of side-by-side interdigitation of the fans and is found to influences critically the phase diagram and the correlation functions in the ordered phase. Finally, variants of the three disc spherical fans have also been considered in which the discs are not fused along a common diameter; the results will be reported in a forthcoming communication.

The primitive structures considered in this study are relevant to certain known classes of organic and inorganic compounds such as propellanes  and compounds with cage type molecular architecture . Aside from very few known exceptions , such compounds do not show liquid crystalline behaviour. With the help of the present simulations this can understood by simply comparing the effective “blade thickness” to the “groove width” of the spheroid fan molecules and noting that for the molecular interaction to have a substantial anisotropic component the groves should be sufficiently deep and wide enough to readily accommodate a blade. Common carbocyclic fan-shaped compounds do not meet this requirement since the diameter of the blade-forming rings is not sufficiently larger than their thickness. The simulated mesophase behaviour of the thin-disc spherical fan model would therefore be more directly relevant to supermolecular structures in which the blade diameter can be made much larger than its thickness while maintaining sufficient rigidity to confer a spherical fan or cage geometry to the interacting supermolecules.

Acknowledgements We thank G.H. Mehl and E.T. Samulski for very helpful discussions. This work was supported in part by the Greek General Secretariat of Research and Technology and the European Social Fund under the PENED’99 project 99ED52.