text:
# Verification of generalized Kramers-Krönig relations and sum rules on experimental data of third harmonic generation susceptibility on polymers

## 1 Introduction

Kramers-Krönig (K-K) dispersion relations and sum rules have constituted for a long time fundamental tools in the investigation of light-matter interaction phenomena in condensed matter, gases, molecules, and liquids because they provide constraints able to check the self-consistency of experimental or model-generated data . In particular these general properties allow to frame peculiar phenomena related to matter-matter or light-matter coupling that are very relevant at given frequencies, such as excitonic or polaritonic effects in solids, in the context of the interaction on the whole spectral range, showing that their dispersive and absorptive contributions are connected to all the other contributions in the rest of the spectrum. Moreover by applying K-K relations it is possible to invert optical data, i.e. acquiring knowledge on dispersive phenomena by measurements over all the spectrum of absorptive phenomena or viceversa . The conceptual foundations of such general properties, is the principle of causality in the light-matter interaction, and the Titmarsch’s theorem provides the connection between the mathematical properties of the functions describing the physics in the time and frequency domains.

In spite of the ever increasing scientific and technological relevance of optical harmonic generation processes, and in general of nonlinear optical phenomena, relatively little attention has been paid to experimental investigation of the general properties of the corresponding nonlinear susceptibilities, because the research has usually focused on achieving high resolution in both experimental data and theoretical calculations. Rapidly developing technologies of tunable lasers allow to span larger and larger spectral ranges, so that the experimental investigations of frequency dependent nonlinear optical properties of matter is becoming more and more possible. In the context of this new class of experiments, K-K relations and sum rules could provide information on whether or not a coherent, common picture of the nonlinear properties of the material under investigation is available.

The first heuristic applications of K-K theory to nonlinear susceptibilities date back to the ’60 , while a more systematic study has begun essentially in the last decade. Some authors have preferentially introduced the K-K in the context of ab-initio or model calculations of materials properties .
Other authors have used a more general approach able to give theoretical foundations of dispersion theory for nonlinear optics . The instruments of complex analysis have allowed the definition of necessary and sufficient conditions for the applicability of K-K relations, which require the holomophicity of the susceptibility in the upper complex plane of the relevant frequency variable, given the form of the nonlinear susceptibility descriptive of the nonlinear phenomena under examination. It has also been shown that the asymptotic behavior of the nonlinear susceptibility, which can be obtained using the nonlinear Kubo-response function formalism, determines the number of independent pairs of K-K relations that hold simultaneously. In the cases K-K do not hold, other techniques can be applied for the inversion of optical data . Combining K-K relations and knowledge of the asymptotic behavior of the nonlinear susceptibility sum rules for nonlinear optics, obtained by other authors by following different strategies, can be naturally derived along the same lines of the linear case.

Recent theoretical advances have generalized the results obtained for the second  and third harmonics  by showing arbitrary order harmonic generation susceptibilities $`\chi ^{(n)}(n\omega ;\omega ,\mathrm{},\omega )`$ are holomorphic in the upper complex $`\omega `$ plane, and asymptotically decrease as $`\omega ^{2n2}`$; therefore K-K relations hold for all the moments $`\omega ^{2\alpha }\chi ^{(n)}(n\omega ;\omega ,\mathrm{},\omega )`$ (from now on instead of $`\chi ^{(n)}(n\omega ;\omega ,\mathrm{},\omega )`$ we use the simpler notation $`\chi ^{(n)}(n\omega )`$) with $`0\alpha n`$. From these a total of 2n+2 sum rules for the moments of the real and imaginary part of the susceptibilities can be derived, only one (the $`(2n+1)^{th}`$ of the imaginary part) being different from zero and descriptive of the inner structure of the material under investigation. The previous results have been recently extended  to the wider class of the moments of the $`k^{th}`$ powers of harmonic generation susceptibility, which can be written as $`\omega ^{2\alpha }[\chi ^{(n)}(n\omega )]^k`$. In this case K-K relations hold if $`0\alpha k(n+1)1`$, and therefore a total of $`2k(n+1)2`$ sum rules can be derived, with the $`(2k(n+1)1)^{th}`$ moment of imaginary part giving the only nonzero summation over all the spectrum. The fundamental reason of this results is that if the harmonic generation susceptibility is holomophic in the upper complex $`\omega `$ plane, so are its powers. Higher powers of the susceptibility have faster asymptotic decrease, so that the limitations related to the finite range of real data are expected to be relaxed: this should be of particular benefit to the convergence of the sum rules, for which the consideration of the asymptotic behavior is more critical than for K-K relations .
The consideration of anchor points in the unknown part of $`\chi ^{(n)}(n\omega )`$ is a very promising technique for improving data inversion.
Until now, only in few investigations independent measurements of the real and imaginary parts of the harmonic generation susceptibilities have been performed for a relatively wide range, and consequently the verification of the coherence of measured data by check of the self-consistency of K-K relations is still of very limited use.

In this paper we present the first analysis of harmonic generation data where the full potential of the generalized nonlinear K-K relations and sum rules for harmonic generation susceptibilities is exploited. We consider two published sets of wide spectral range experimental data of third harmonic generation susceptibility on different polymers, the polysilane  (frequency range: 0.4 - 2.5 eV) and the polythiophene  (frequency range: 0.5 - 2.0 eV).
In section $`2`$ we apply K-K transformations to the real and imaginary part of the moments of the third harmonic generation susceptibility $`\omega ^{2\alpha }\chi ^3(3\omega )`$, with a suitable choices of $`\alpha `$, and describe the quality of the data inversion obtained in this way. We also perform the same analysis for $`\omega ^{2\alpha }[\chi ^3(3\omega )]^2`$, in order to prove for the first time on experimental data that K-K relations hold also for the powers of the susceptibility, and show how many additional independent dispersion relations connect the real and the imaginary part.
In section $`3`$ we compute the sum rules for the experimental data, by calculating the integrals of the suitable moments of the real and imaginary parts of the susceptibility and of the $`k^{th}`$ power of the susceptibilities, with $`1k5`$, and present a discussion on the issue of their convergence.
In section $`4`$ we present our conclusions.

## 2 Efficacy of generalized K-K relations for data inversion

In this study we base our calculations on two published sets of experimental data on third harmonic generation on polymers, where the real and imaginary part of the susceptibility were independently measured. The first data set refers to measurements taken on polisylane  and spans a frequency range of 0.4 - 2.5 eV. The second data set refers to measurements taken on polythiophene  and spans a frequency range of 0.5 - 2.0 eV.
In this paper we control the self-consistency of the two data sets by observing the efficacy of the K-K relations in inverting the optical data for the functions $`\omega ^{2\alpha }[\chi ^3(3\omega ;\omega ,\omega ,\omega )]^k`$, with k=1,2. The theory prescribes convergence of the dispersion relations:

$$\mathrm{}\{[\chi ^{(n)}(n\omega ^{})]^k\}=\frac{2}{\pi \omega ^{2\alpha }}\mathrm{}_0^{\mathrm{}}\frac{\omega ^{2\alpha +1}\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}}{\omega ^2\omega ^2}d\omega ,$$
(1)
$$\mathrm{}\{[\chi ^{(n)}(n\omega ^{})]^k\}=\frac{2}{\pi \omega ^{2\alpha 1}}\mathrm{}_0^{\mathrm{}}\frac{\omega ^{2\alpha }\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}}{\omega ^2\omega ^2}d\omega ,$$
(2)
only if $`0\alpha k(n+1)1`$, therefore in our case of $`n=3`$ K-K relations should work only if $`0\alpha 3`$ if $`k=1`$ and $`0\alpha 7`$ if we consider the second power of the susceptibility. In our study we do not assume any asymptotic behavior outside the data range, but use only the experimental data, because extrapolation is somewhat arbitrary and in K-K analysis can be quite problematic ; we effectively apply truncated K-K relations and use a self-consistent procedure.

In the paper by Kishida et al.  a check of validity of the K-K relations was already performed by comparing measured and retrieved $`\chi ^{(3)}(3\omega )`$. Apart from the fact that our analysis considers also another data set, the consideration of the moments of the susceptibility is not a mere add-on to the work by Kishida et al., but it represents a fundamental conceptual improvement: these additional independent relations are peculiar to the nonlinear phenomena, and provide independent double-checks of the experimental data that must be obeyed in addition to the conventional K-K relations.

We present in figures 1 and 2 the results of K-K inversion for respectively the real and imaginary part of the third harmonic generation susceptibility data on polysilane. We observe that in both cases the retrieved data obtained with the choices $`\alpha =0,1`$ are almost indistinguishable from the experimental data, while for $`\alpha =2`$ and $`\alpha =3`$, the agreement is quite poor in the lower part of the spectrum: the error induced by the presence of the cut-off at the high frequency range becomes more critical in the data inversion for larger $`\alpha `$, since a slower asymptotic decrease is realized. We expect that inverting the data with the additional information given by anchor points located in the lower part of the data range these divergences can be cured. However, here our object is to deal with the worst case i.e. there is no a priori information about the phase of the complex nonlinear susceptibility at one or more fixed anchor points (fixed angular frequencies) . From the theory we expect that for $`\alpha =4`$ no convergence should occur: actually we observe that, while the main features around $`1.1`$ $`eV`$ are represented, there is no convergence at all for lower frequencies; the absence of a clear transition in retrieving performance between the $`\alpha =3`$ and the $`\alpha =4`$ case is due to the finiteness of the data range.

In figures 3 and 4 we show the comparison between retrieved and experimental data of third harmonic generation susceptibility on polythiophene for the real and imaginary part respectively. The dependence of the accuracy of quality of data inversion is similar to the previous case: for $`\alpha =0,1`$ the agreement is virtually perfect, while for $`\alpha =2,3`$ we have progressively worse performance in the low frequency range; anyway the peaks in the imaginary part are still well reproduced, while the dispersive structures in the real part are present but shifted towards lower values. In this case the quality of retrieved data for $`\alpha =4`$ is more distinct from what obtained with $`\alpha =3`$ than in the previous data set. The inversion with $`\alpha =4`$ presents a notable disagreement in the whole lower half of the data range for both real and imaginary part, in particular we see that in figure 3 the dispersive structure is absent, while the main peak in figure 4 is essentially missed.

Usually it is likely to expect that only the real or the imaginary part of the nonlinear susceptibility has been measured. Then normal procedure is to try data inversion using K-K in order to calculate the missing part.

The results on figures $`14`$ confirm that best convergence is obtained when using conventional K-K, therefore these should generally be used to obtain a first best guess for the inversion of optical data, and should be used as seed for any self-consistent retrieval procedure; nevertheless if there is good agreement with the inversions obtained with higher values of $`\alpha `$, it is reasonable to conclude that the dispersion relations provide much more robust results. In this sense, the two data sets here analyzed are quite good in terms of self-consistency.

We underline that if on one side considering a higher power of the susceptibility implicitly filters out noise and errors in the tails of the data, on the other side experimental errors in the relevant features of the spectrum, peaks for the imaginary part and dispersive structures for the real part, are greatly enhanced if higher powers of the susceptibility are considered; in the latter case consistency between K-K inversion of different moments is expected to be more problematic than in the $`k=1`$ case. Therefore improved convergence for more moments will occur for the powers of the susceptibility $`k>1`$ only if the data are basically good.

In figures 5 and 6 we show the results of K-K inversion for respectively the real and imaginary part of the second power of the third harmonic generation susceptibility on polysilane. Up to our knowledge this is the first analysis of this kind on experimental data. We observe that for $`\alpha =0,1,2`$ the agreement between experimental and retrieved data is almost perfect, while it gets progressively worse for increasing $`\alpha `$. Nevertheless as long as $`\alpha 6`$ the main features are well reproduced for both the real and imaginary part and the retrieved data match well if the photon energy is $``$ $`1.0`$ $`eV`$. The theory predicts convergence for $`\alpha =7`$ and divergence for $`\alpha =8`$: in our analysis we have divergence also in the former case, and it is reasonable to attribute this to the cut-off in the high frequency range of the data, because a very high moment as the $`14^{th}`$ requires a very well defined asymptotic behavior.

In figures 7 and 8 we repeat the same analysis for the second power of the susceptibility data taken on the polythiophene: also in this case the agreement is very good if $`\alpha =0,1,2`$, but the narrower frequency range does not allow the data inversion if the very high moments are considered. If we consider the real part -figure 7\- for $`\alpha =3,4`$ K-K data inversion provides a good reproduction of the experimental data for photon energies $``$ $`0.7`$ $`eV`$; for $`\alpha 5`$ there is no convergence in the lower half of the spectral range. For the imaginary part -figure 8\- we can repeat the same observations, except that for $`\alpha =5`$ there is still good reproduction of the main features of the curve.

We emphasize that if experimentally only one of the real or imaginary part of the harmonic generation susceptibility has been measured, there is no direct use of K-K relations relative to higher powers of the susceptibility, since the multiplication mixes the real and the imaginary parts. Therefore in this case the K-K relations for $`k>1`$ can be used as tests of robustness of the results obtained with the dispersion relations applied to the conventional susceptibility.

## 3 Verification of Sum Rules

Sum rules for optical functions which obey K-K relations can be generally obtained by combining the dispersion relations with the knowledge of their asymptotic behavior, which can be obtained with a detailed analysis of the physics of the system at microscopic level, by applying the superconvergence theorem  to the dispersion relations.

In the case of arbitrary order harmonic generation processes, we have that for large values of angular frequency $`\chi ^{(n)}(n\omega )\psi \omega ^{2n2}`$ , where $`\psi `$ is a material-dependent constant. Therefore from the K-K relations (1) and (2) it is possible to derive the following sum rules :

$$_0^{\mathrm{}}\omega ^{2\alpha }\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}d\omega =0,0\alpha k(n+1)1$$
(3)
$$_0^{\mathrm{}}\omega ^{2\alpha +1}\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}d\omega =0,0\alpha k(n+1)2$$
(4)
$$_0^{\mathrm{}}\omega ^{2k(n+1)1}\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}d\omega =\frac{\pi }{2}\psi ^k,$$
(5)
The verification of linear sum rules  from experimental data is usually hard to obtain because of the critical contributions given by the out-of-range asymptotic part of the real or imaginary part of the susceptibility under examination ; however in the case of linear optics information of the response of the material to very high frequency radiation can be obtained with synchrotron radiation . In general a good accuracy in the verification of sum rules is more difficult to achieve than for K-K relations, therefore a positive outcome of this test provide a very strong argument to support the quality and the coherence of the experimental data.

In the case of harmonic nonlinear processes the technical limitations for achieving information for a very wide frequency range are very severe, and the verification of the sum rules is critical, especially for those involving relatively large values of $`\alpha `$ which determine a slower asymptotic decrease. Nevertheless, if we consider increasing values of $`k`$, the integrands in the equations (3), (4), and (5) have a much faster asymptotic decrease, so that the missing high-frequency tails tend to become negligible. Therefore we expect that for a given $`\alpha `$ the convergence of the sum rules should be more accurate for higher values of $`k`$, if we assume that the main features of the spectrum are well reproduced by the experimental data, as explained in the previous section.

We first focus on the vanishing sum rules (3)-(4). In order to have a measure of how precisely the vanishing sum rules are obeyed for the two experimental data sets under examination, we introduce the dimensionless quantities $`Z_{\mathrm{}}`$ and $`Z_{\mathrm{}}`$:

$$Z_{\mathrm{}}(\alpha ,k)=|\frac{_{\omega _{min}}^{\omega _{max}}\omega ^{2\alpha }\mathrm{}\{[\chi ^{(3)}(3\omega )]^k\}d\omega }{_{\omega _{min}}^{\omega _{max}}\omega ^{2\alpha }|\mathrm{}\{[\chi ^{(3)}(3\omega )]^k\}|d\omega }|,$$
(6)
$$Z_{\mathrm{}}(\alpha ,k)=|\frac{_{\omega _{min}}^{\omega _{max}}\omega ^{2\alpha +1}\mathrm{}\{[\chi ^{(3)}(3\omega )]^k\}d\omega }{_{\omega _{min}}^{\omega _{max}}\omega ^{2\alpha +1}|\mathrm{}\{[\chi ^{(3)}(3\omega )]^k\}|d\omega }|.$$
(7)
Low values of $`Z_{\mathrm{}}(\alpha ,k)`$ and $`Z_{\mathrm{}}(\alpha ,k)`$ imply that the negative and positive contributions to the corresponding sum rule cancel out quite precisely compared to their total absolute value. The two data sets of the polymers have quite different performances in the verification of these sum rules.

We present in figures 9 and 10 the results obtained with the data taken of polysilane by considering $`1k5`$ for respectively the sum rules of the real and the imaginary part: we can draw very similar conclusions for both cases. We see that generally for a given $`\alpha `$, we have a better convergence when a higher $`k`$ is considered, with a remarkable increase in the accuracy of the sum rules for $`k3`$. Consistently with the argument that the speed of the asymptotic behavior is critical in determining the accuracy of the sum rule, we also have generally a decrease in the quality of the convergence to zero when, for a given $`k`$, one considers higher moments, thus increasing the value of $`\alpha `$. Particularly impressive is the increase of performance in the convergence of the sum rules of $`\chi ^{(3)}(3\omega )`$ for both the real ($`2\alpha =0,2,4,6`$) and the imaginary part ($`2\alpha +1=1,3,5`$) when we consider $`k=4,5`$ instead of $`k=1`$: the values of $`Z_{\mathrm{}}`$ and $`Z_{\mathrm{}}`$ decrease of more than three orders of magnitude in all cases considered.

In figures 11 and 12 we present the corresponding results for the experimental data taken of polythiophene. Most of the sum rules computed with this data set show a very poor convergence to zero, because the corresponding $`Z_{\mathrm{}}`$ and $`Z_{\mathrm{}}`$ are above $`10^1`$; nevertheless we can draw conclusions similar to the previous case in terms of change of the accuracy of the convergence for different values of $`k`$ and $`\alpha `$; consistently with the relevance of the asymptotic behavior, the precision increases for increasing $`k`$ and for decreasing $`\alpha `$. But in this case for a given $`\alpha `$ the improvement in the convergence of the sum rules obtained by considering a high value of $`k`$ instead of $`k=1`$ is generally small, being in most cases the decrease of $`Z_{\mathrm{}}`$ and $`Z_{\mathrm{}}`$ below or around an order of magnitude.

We observe that the bias between the performances of the two data sets in the verification of the vanishing sum rules is extremely large, not comparable to the discrepancies found in the analysis of the K-K relations. We can guess that the worse performance of the data on polythiophene can be mainly attributed to their less complete representation of the relevant nonlinear electronic transitions of the material; as previously stated, the data extension is critical in the verification of sum rules. This result is consistent with the previously presented slightly worse performance of this data set in the K-K inversion of the second power of $`\chi ^{(3)}(3\omega )`$, where the relevance of the out-of-range data is also quite prominent.

Finally, from equation 5 it is possible to obtain a simple relation between the non vanishing sum rules for $`[\chi ^{(n)}(n\omega )]^k`$ and the $`k^{th}`$ power of the non vanishing sum rule for the conventional susceptibility $`\chi ^{(n)}(n\omega )`$:

$$\frac{2}{\pi }_0^{\mathrm{}}\omega ^{2k(n+1)1}\mathrm{}\{[\chi ^{(n)}(n\omega )]^k\}d\omega =[\frac{2}{\pi }_0^{\mathrm{}}\omega ^{2n+1}\mathrm{}\{\chi ^{(n)}(n\omega )\}d\omega ]^k$$
(8)
For both of the two data sets considered in our work these relations do not hold for $`1k5`$. The equation 8 relates the slowest converging sum rules for each $`k`$, therefore it is reasonable to explain the poor performances of the experimental data in reproducing this theoretical results with the finite range of data under examination.

## 4 Conclusions

In this study we have performed the first thorough analysis of generalized K-K relations and sum rules on experimental data of third harmonic generation. We have tested the consistency between the theory and experimental data in the worst case, which however is usually most typical, namely data on limited spectral range without extrapolations beyond the measured range, and without any knowledge of anchor points . We have considered two data sets of comparable spectral range referring to independent measurements of $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ and $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ performed on two polymers, the polysilane , whose data span a frequency range of 0.4 - 2.5 eV and the polythiophene , whose data span a frequency range of 0.5 - 2.0 eV

We have inverted the optical data of the susceptibility using applying truncated K-K relations with a self-consistent procedure and have verified for the first time that K-K relations hold consistently also for the moments of the susceptibility $`\omega ^{2\alpha }\chi ^{(3)}(3\omega )`$ with $`0\alpha 3`$, as predicted by the general theory ; the two data sets show very similar performances. The precision of the data retrieved with K-K relations is good in the upper part of the spectrum for all moments, while for $`\alpha =2,3`$ there is a disagreement with the experimental data in the very low portion of the spectrum, mainly due to the absence of data descriptive of the asymptotic behavior of the optical functions; nevertheless the main features of the data are well reproduced by the dispersion relations. The agreement between the results of the dispersion relations for the various moments of the susceptibility under examination provide fundamental information on the robustness of the retrieved data and on the self-consistency of the experimental data.

We have repeated the same analysis for $`\omega ^{2\alpha }[\chi ^{(3)}(3\omega )]^2`$, in order to give the first experimental confirmation of recent theoretical findings that predict that K-K relations hold for $`\omega ^{2\alpha }[\chi ^{(n)}(n\omega )]^k`$ with $`0\alpha k(n+1)1`$, so in our case dispersions relations connect the real and imaginary part of $`\omega ^{2\alpha }[\chi ^{(3)}(3\omega )]^2`$ if $`0\alpha 7`$. We have found that for the experimental third harmonic susceptibility measured on polysilane K-K relations hold with a high degree of precision for all the functions $`\omega ^{2\alpha }[\chi ^{(3)}(3\omega )]^2`$ with $`0\alpha 6`$; the agreement between retrieved and experimental data is excellent for $`0\alpha 2`$. In the case of polythiophene data, we can present similar conclusions, except that the agreement exists only for $`0\alpha 5`$. The disagreement between the theory and the experimental fact can be safely attributed to the truncation occurring in the high frequency range, which mostly affects the convergence of the dispersion relations of the very high moments. K-K relations for higher powers of the susceptibility cannot be directly applied if measures on only one part of the susceptibility are available, but provide additional tests that inform on the completeness and self-consistency of measured and retrieved data.

We have investigated the validity of the sum rules that can be derived by combining the knowledge of the asymptotic behavior of $`\chi ^{(3)}(3\omega )`$ with the previously described sets of K-K relations for the moments of $`\chi ^{(3)}(3\omega )`$ and of its powers. The theory predicts that the integration in the semi-infinite positive $`\omega `$-domain of each even moments of the real part of the $`k^{th}`$ power of $`\chi ^{(n)}(n\omega )`$ up to the $`(2k(n+1)2)^{th}`$ gives $`0`$, and the same holds for the odd moments of the imaginary part of the $`k^{th}`$ power of the susceptibility up to the $`(2k(n+1)3)^{th}`$; the only nonvanishing sum rule is the given by the integration of the $`(2k(n+1)1)^{th}`$ moment of the imaginary part. In our case we have considered all the powers of $`\chi ^{(3)}(3\omega )`$ up to the fifth.

In order to evaluate the performance of the sum rules that the theory predicts to be vanishing, we have introduced an dimensionless measure of how precisely a sum rule computed on the experimental data converges to zero. Generally, for both the sum rules of the real and of the imaginary part, for a given $`\alpha `$, the convergence improves if we consider a higher value of $`k`$. Moreover, a decrease in the precision of the sum rules is realized if for a given $`k`$, higher moments are considered. The main reason for this behavior is in the concept that the faster the asymptotic decrease of the integrand of the sum rule under examination, the smaller the error due to the high-frequency cut-off. The two data sets for polymers differ greatly in the precision achieved in the verification of the sum rules, in many correspondent cases the polysilane data provide results that are better by orders of magnitude. The main reason for this discrepancy, much more relevant but coherent with the results obtained in the K-K study of $`[\chi ^{(3)}(3\omega )]^2`$, is the much stronger dependence of the sum rules precision on the position of high frequency range experimental cut-off relative to the saturation of the electronic transitions of the material: it is likely that the data on polythiophene are, apart from being narrower in absolute terms, less comprehensive relatively to the electronic properties of the material.

On the contrary, the experimental data on both polymers do not verify the non vanishing sum rules, which the theory predicts to give information about the structure of the material, because they do not obey the newly established consistency relation (8) which should hold for each value of the power $`k`$ considered for the susceptibility. The non vanishing sum rules involve the highest moments for which the integrations converge, therefore they are most strongly affected by the frequency range finiteness; improvements on the data range are then necessary to expect to obtain verification of these sum rules.

The constraints here analyzed are in principle universal, since they essentially derive from the principle of causality in the response of the matter to the external radiation, and so are expected to hold for any material; they provide fundamental tests of self-consistency that any experimental or model generated data have to obey; similar tests of coherence can be performed for other nonlinear optical processes, e.g. pump-and-probe. Verification of K-K relations and sum rules constitute unavoidable benchmarks for any investigation that addresses the nonlinear response of matter to radiation on a wide spectral range.

## Acknowledgments

The authors would like to express their cordial thanks to Dr. Hideo Kishida (Department of Advanced Materials Science, University of Tokyo) and Dr. Takao Koda (Professor emeritus, University of Tokyo) for providing the measured optical data on polysilane.

## Figure captions

Fig. 1: Efficacy of K-K relations in retrieving $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ on polysilane
Fig. 2: Efficacy of K-K relations in retrieving $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ on polysilane
Fig. 3: Efficacy of K-K relations in retrieving $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ on polythiophene
Fig. 4: Efficacy of K-K relations in retrieving $`\mathrm{}\{\chi ^{(3)}(3\omega )\}`$ on polythiophene
Fig. 5: Efficacy of K-K relations in retrieving $`\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^2`$ on polysilane
Fig. 6: Efficacy of K-K relations in retrieving $`\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^2`$ on polysilane
Fig. 7: Efficacy of K-K relations in retrieving $`\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^2`$ on polythiophene
Fig. 8: Efficacy of K-K relations in retrieving $`\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^2`$ on polythiophene
Fig. 9: Convergence to $`0`$ of the vanishing sum rules $`\omega ^{2\alpha }\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^k`$ with $`1k5`$; data on polysilane
Fig. 10: Convergence to $`0`$ of the vanishing sum rules $`\omega ^{2\alpha +1}\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^k`$ with $`1k5`$; data on polysilane
Fig. 11: Convergence to $`0`$ of the vanishing sum rules $`\omega ^{2\alpha }\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^k`$ with $`1k5`$; data on polythiophene
Fig. 12: Convergence to $`0`$ of the vanishing sum rules $`\omega ^{2\alpha +1}\mathrm{}[\{\chi ^{(3)}(3\omega )\}]^k`$ with $`1k5`$; data on polythiophene


format: text

text:
# Gluon-ghost condensate of mass dimension 2 in the Curci-Ferrari gauge

## 1 Introduction

Nowadays an increasing evidence has been reported on the relevance of the local composite operator $`A^2`$ in the Landau gauge, both from a phenomenological point of view  as from lattice studies . It is no coincidence that the Landau gauge is used because then $`A^2`$ equals the non-local gauge invariant operator $`(VT)^1\mathrm{min}_Ud^4x\left(A^2\right)^U`$ with $`VT`$ the space time volume. The lattice also revealed that gluons attain a dynamical mass, see e.g. . Some older work already discussed the pairing of gluons in connection with a mass generation, as a result of the fact that the perturbative Yang-Mills (YM) vacuum (trivially zero) is unstable . More recently, the connection between a condensate $`A^2`$ and a gluon mass has been made within the OPE framework . A technique to effectively calculate $`A^2`$ and the gluon mass was presented in , also in the Landau gauge.
The answer to the question how a mass is generated could be posed in a more general context than the Landau gauge. The Landau gauge is a limiting case of a class of renormalizable, generalized covariant gauges introduced in . We are therefore led to search for a local operator which could replace $`A^2`$. A proposal has been made in , where it was shown that $`A^2`$ is a special case of a more general mass dimension 2 operator, namely $`𝒪=\frac{1}{2}A_\mu ^aA^{\mu a}+\alpha \overline{c}^ac^a`$, also involving ghosts and which is BRST invariant on-shell, however not gauge invariant (see also ). This should allow a BRST invariant treatment of the mass generation in those gauges. The proposed condensate is not that surprising, since it equals the operator coupled to the mass term of a massive, renormalizable $`SU(N)`$ model, introduced in . The specific form of the mass term is necessary to maintain the BRST invariance and renormalizability . Although the Curci-Ferrari model (CF) is BRST invariant, the associated BRST operator is not nilpotent and the model is not unitary . Since the gauge fixing terms of the CF model and the YM theories with the gauges discussed in  are the same, it seems natural to search in that direction for a suitable operator that gets a non-vanishing vacuum expectation value and invokes a dynamical mass.
The aim of this paper is to construct an effective potential for the mass dimension 2 condensate in the CF gauge. It is organized as follows. In section 2 we discuss the formalism to obtain a well-defined effective potential for the local composite operator $`𝒪=\frac{1}{2}A_\mu ^aA^{\mu a}+\alpha \overline{c}^ac^a`$, a non-trivial task due to the compositeness of this operator . In section 3, we denote the Ward identities of the action, ensuring the renormalizability. A further construction of the effective action is discussed in section 4, where we also outline a subtlety on the minimization of the effective potential. In section 5, we consider the gauge parameter independence of the vacuum energy and spend some words on the BRST charge. Section 6 handles the explicit evaluation of the effective potential. We also discuss the interesting role of the Landau gauge as a limiting case of the CF gauge. We pay attention to the similarities between CF and the Maximal Abelian gauge (MAG). A mass generating mechanism for the off-diagonal gluons in the MAG very much resembles that of the CF gauge, and could be seen as some evidence for Abelian dominance. As usual, conclusions are formulated in the last section.

## 2 The LCO formalism

For a more detailed introduction to the local composite operator (LCO) formalism and to the algebraic renormalization technique, the reader is referred to , respectively .
Let us begin by giving the expression for the $`SU(N)`$ Yang-Mills action in the CF gauge

$`S`$ $`=`$ $`S_{YM}+S_{GF+FP}={\displaystyle \frac{1}{4}}{\displaystyle }d^4xF_{\mu \nu }^aF^{a\mu \nu }+{\displaystyle }d^4x(b^a_\mu A^{a\mu }+{\displaystyle \frac{\alpha }{2}}b^ab^a+\overline{c}^a^\mu D_\mu ^{ab}c^b`$ (2.1)
$``$ $`{\displaystyle \frac{\alpha }{2}}gf^{abc}b^a\overline{c}^bc^c{\displaystyle \frac{\alpha }{8}}g^2f^{abc}f^{cde}\overline{c}^a\overline{c}^bc^dc^e)`$
where

$$D_\mu ^{ab}_\mu \delta ^{ab}+gf^{acb}A_\mu ^c$$
(2.2)
is the usual covariant derivative. In order to investigate if

$$𝒪=\frac{1}{2}A_\mu ^aA^{a\mu }+\alpha \overline{c}^ac^a$$
(2.3)
gets a non-vanishing vacuum expectation value, we introduce a suitable set of LCO sources . In this case this task is nontrivial. It turns out that in order to introduce the local operator $`𝒪`$ in the starting action in a BRST invariant way, three external sources $`J,`$ $`\eta ^\mu `$ and $`\tau ^\mu `$ are needed, so that

$$S_{\mathrm{LCO}}=d^4x\left[J𝒪+\frac{\xi }{2}J^2\eta ^\mu A_\mu ^ac^a\tau ^\mu s(A_\mu ^ac^a)\right]$$
(2.4)
where $`\xi `$ is the LCO parameter and $`s`$ denotes the BRST operator acting as

$`sA_\mu ^a`$ $`=`$ $`D_\mu ^{ab}c^b`$
$`sc^a`$ $`=`$ $`{\displaystyle \frac{g}{2}}f^{abc}c^bc^c`$
$`s\overline{c}^a`$ $`=`$ $`b^a`$
$`sb^a`$ $`=`$ $`Jc^a`$
$`sJ`$ $`=`$ $`0`$
$`s\eta ^\mu `$ $`=`$ $`^\mu J`$
$`s\tau ^\mu `$ $`=`$ $`\eta ^\mu `$ (2.5)
The parameter $`\xi `$ has to be introduced since the introduction of the source term $`J𝒪`$ gives rise to novel vacuum energy divergences proportional to $`J^2`$. These new divergences, related to those of the connected Green’s function $`𝒪(x)𝒪(y)_c`$ for $`xy`$, are cancelled by a counterterm $`\delta \xi \frac{J^2}{2}`$.
After introduction of the sources, we still have a BRST invariant action

$$s\left(S_{YM}+S_{GF+FP}+S_{\mathrm{LCO}}\right)=0$$
(2.6)
but it should be observed that, due to the presence of the sources $`(J,\eta ^\mu ,\tau ^\mu )`$, the BRST operator is no more nilpotent, namely

$`s^2\mathrm{\Phi }`$ $`=`$ $`0,\mathrm{\Phi }=(A,c,J,\eta ^\mu )`$
$`s^2\overline{c}^a`$ $`=`$ $`Jc^a`$
$`s^2b`$ $`=`$ $`J{\displaystyle \frac{g}{2}}f^{abc}c^bc^c`$
$`s^2\tau ^\mu `$ $`=`$ $`^\mu J`$ (2.7)
As a consequence, setting

$$s^2=\delta _J$$
(2.8)
we have

$$\delta _J\left(S_{YM}+S_{GF+FP}+S_{\mathrm{LCO}}\right)=0$$
(2.9)
The operator $`\delta _J`$is related to the $`SL(2,R)`$ symmetry  exhibited by the Curci-Ferrari action. The generators of this $`SL(2,R)`$ symmetry are, next to the Faddeev-Popov ghost number $`\delta _{FP}`$, given by

$`\delta \overline{c}^a`$ $`=`$ $`c^a`$
$`\delta b^a`$ $`=`$ $`{\displaystyle \frac{g}{2}}f^{abc}c^bc^c`$
$`\delta A_\mu ^a`$ $`=`$ $`\delta c^a=0`$ (2.10)
and

$`\overline{\delta }c^a`$ $`=`$ $`\overline{c}^a`$
$`\overline{\delta }b^a`$ $`=`$ $`{\displaystyle \frac{g}{2}}f^{abc}\overline{c}^b\overline{c}^c`$
$`\overline{\delta }A_\mu ^a`$ $`=`$ $`\overline{\delta }\overline{c}^a=0`$ (2.11)
The action of the $`\delta `$ symmetry can be enlarged to the sources as $`\delta J=0`$, $`\delta \eta _\mu =0`$ and $`\delta \tau _\mu =0`$. Then it is obvious from (2.7) that

$$\delta _J=s^2|_{J=0}J\delta =J\delta $$
(2.12)
Also, expression $`\left(\text{2.8}\right)`$ shows that, in the massive case, the $`\delta _J`$-invariance is a consequence of the modified BRST transformations. The lack of nilpotency of the BRST operator together with (2.8) are well known features of the CF gauge in the presence of a mass term . Next to the $`\delta _J`$ invariance, the action $`S_{YM}+S_{GF+FP}+S_{LCO}`$ is still invariant under the $`NO`$ algebra111This algebra is generated by the $`SL(2,R)`$ and (anti-)BRST transformations $`s`$ and $`\overline{s}`$. It is a trivial task to check that the action is also anti-BRST invariant, and relations similar to (2.8), (2.9) and (2.12) arise for the anti-BRST transformation $`\overline{s}`$. , meaning that irrespective of the fact that $`𝒪`$ gains a non-trivial value, the $`NO`$ (and thus the $`SL(2,R)`$) symmetry is unaffected.
Notice that in the present case the operator $`s^2`$always contains the source $`J`$ which will be set to zero at the end of the computation.

## 3 Ward identities

Let us now translate the previous invariances into Ward identities. To this purpose, we introduce external sources $`\mathrm{\Omega }_\mu ^a`$and $`L^a`$coupled to the BRST variation of $`A_\mu ^a`$and $`c^a`$

$$S_{ext}=d^4x\left[\mathrm{\Omega }^{a\mu }D_\mu ^{ab}c^b+L^a\frac{g}{2}f^{abc}c^bc^c\right]$$
(3.1)
with

$$s\mathrm{\Omega }_\mu ^a=sL^a=0$$

The complete action

$$\mathrm{\Sigma }=S_{YM}+S_{GF+FP}+S_{\mathrm{LCO}}+S_{ext}$$
(3.2)
turns out to obey the following identities:

* The Slavnov-Taylor identity

$$𝒮(\mathrm{\Sigma })=0$$
(3.3)
with

$$𝒮(\mathrm{\Sigma })=d^4x\left(\frac{\delta \mathrm{\Sigma }}{\delta A_\mu ^a}\frac{\delta \mathrm{\Sigma }}{\delta \mathrm{\Omega }^{a\mu }}+\frac{\delta \mathrm{\Sigma }}{\delta L^a}\frac{\delta \mathrm{\Sigma }}{\delta c^a}+b^a\frac{\delta \mathrm{\Sigma }}{\delta \overline{c}^a}+_\mu J\frac{\delta \mathrm{\Sigma }}{\delta \eta _\mu }+\eta ^\mu \frac{\delta \mathrm{\Sigma }}{\delta \tau ^\mu }Jc^a\frac{\delta \mathrm{\Sigma }}{\delta b^a}\right)$$
(3.4)
The $`\delta _J`$ Ward identity

$$𝒲(\mathrm{\Sigma })=0$$
(3.5)

with

$$𝒲(\mathrm{\Sigma })=d^4x\left(Jc^a\frac{\delta \mathrm{\Sigma }}{\delta \overline{c}^a}+J\frac{\delta \mathrm{\Sigma }}{\delta L^a}\frac{\delta \mathrm{\Sigma }}{\delta b^a}_\mu J\frac{\delta \mathrm{\Sigma }}{\delta \tau _\mu }\right)$$
(3.6)
Proceeding as in , these identities imply the renormalizability of the model and, in particular, the multiplicative renormalizability of the local operator $`𝒪`$.

## 4 Renormalizability of $`𝒪`$ and the effective action

As established explicitly in , the operator $`𝒪`$ is indeed multiplicative renormalizable in the CF gauge. Denoting the bare operator by $`𝒪_B`$, one has

$$𝒪_B=Z_𝒪𝒪_R$$
(4.1)
with222We use dimensional regularization in $`d=4\epsilon `$ dimensions and employ the $`\overline{MS}`$ renormalization scheme.

$$Z_𝒪=1+\left[\frac{35}{6}\frac{\alpha }{2}\right]\frac{g^2N}{16\pi ^2}\frac{1}{\epsilon }+\left[\left(\frac{2765}{72}\frac{11\alpha }{3}\right)\frac{1}{\epsilon ^2}+\left(\frac{\alpha ^2}{16}+\frac{11\alpha }{16}\frac{449}{48}\right)\frac{1}{\epsilon }\right]\left(\frac{g^2N}{16\pi ^2}\right)^2+\mathrm{}$$
(4.2)
For the anomalous dimension $`\gamma _𝒪`$ of $`𝒪`$, one has

$$\gamma _𝒪(g^2,\alpha )=\mu \frac{\mathrm{ln}Z_𝒪}{\mu }=\left(\frac{35}{6}\frac{\alpha }{2}\right)\frac{g^2N}{16\pi ^2}+\left(\frac{449}{24}\frac{\alpha ^2}{8}\frac{11\alpha }{8}\right)\left(\frac{g^2N}{16\pi ^2}\right)^2+\mathrm{}$$
(4.3)
Notice that $`\gamma _𝒪`$ depends on the gauge parameter $`\alpha `$. This is due to the explicit dependence from $`\alpha `$ of the operator $`𝒪`$. Moreover, in the limit $`\alpha 0`$, expression $`\left(\text{4.3}\right)`$ reduces to the anomalous dimension of the Landau gauge . Let us also give, for further use, the $`\beta `$-function of the gauge parameter $`\alpha `$ in the CF gauge .

$$\beta _\alpha (g^2,\alpha )=\frac{\mu }{\alpha }\frac{\alpha }{\mu }=\left(\frac{13}{3}\frac{\alpha }{2}\right)\frac{g^2N}{16\pi ^2}\frac{\alpha ^2+17\alpha 118}{16}\left(\frac{g^2N}{16\pi ^2}\right)^2+\mathrm{}$$
(4.4)
In order to obtain the effective potential for the operator $`𝒪`$, we set to zero the sources $`\mathrm{\Omega }_\mu ^a`$, $`L^a,`$ $`\eta ^\mu `$ and $`\tau ^\mu `$, obtaining for the generating functional the following expression

$$\mathrm{exp}i𝒲(J)=[D\varphi ]\mathrm{exp}iS(J)$$
(4.5)
with

$$S(J)=S_{YM}+S_{GF+FP}+d^4x\left[J𝒪+\frac{\xi }{2}J^2\right]$$
(4.6)
and $`\varphi `$ denoting the relevant fields.
From the bare Lagrangian associated to (4.6), one obtains that the quantity $`\xi (\mu )`$ obeys the following renormalization group equation (RGE)

$$\mu \frac{d\xi }{d\mu }=2\gamma _𝒪(g^2,\alpha )\xi +\delta (g^2,\alpha )$$
(4.7)
where

$$\delta (g^2,\alpha )=\left(\epsilon +2\gamma _𝒪(g^2,\alpha )\beta (g^2)\frac{}{g^2}\alpha \beta _\alpha (g^2,\alpha )\frac{}{\alpha }\right)\delta \xi $$
(4.8)
Now, following , it is possible to set the hitherto *free* parameter $`\xi `$ such a function of $`g^2`$ and $`\alpha `$, so that if $`g^2`$ runs according to $`\beta (g^2)`$ and $`\alpha `$ to $`\beta _\alpha \left(g^2\right)`$, $`\xi (g^2,\alpha )`$ will run according to its RGE (4.7). Specifying, $`\xi (g^2,\alpha )`$ is the particular solution of

$$\left(\beta (g^2)\frac{}{g^2}+\alpha \beta _\alpha (g^2,\alpha )\frac{}{\alpha }\right)\xi (g^2,\alpha )=2\gamma _𝒪(g^2,\alpha )\xi (g^2,\alpha )+\delta (g^2,\alpha )$$
(4.9)
Furthermore333The integration constant showing up when (4.9) is solved, has been put to zero according to ., $`\xi (g^2,\alpha )`$ is multiplicatively renormalizable ($`\xi +\delta \xi =Z_\xi \xi `$). It is easy to see that $`\xi (g^2,\alpha )`$ will be of the form

$$\xi (g^2,\alpha )=\frac{\xi _0(\alpha )}{g^2}+\xi _1(\alpha )+\xi _2(\alpha )g^2+\mathrm{}$$
(4.10)
Performing the calculation at 1-loop, we find that

$$\delta \xi =\frac{\left(N^21\right)}{16\pi ^2}\frac{\left(3\alpha ^2\right)}{\epsilon }$$
(4.11)
Consequently, solving (4.9) for $`\xi _0`$ as a function of the gauge parameter $`\alpha `$, one finds

$`\xi _0(\alpha )`$ $`=`$ $`{\displaystyle \frac{9}{13}}{\displaystyle \frac{N^21}{N}}s_0(\alpha )`$ (4.12)
$`s_0(\alpha )`$ $`=`$ $`1+{\displaystyle \frac{311}{117}}\alpha +6\alpha \left(1{\displaystyle \frac{3\alpha }{26}}\right)\mathrm{ln}\left|{\displaystyle \frac{26}{\alpha }}+3\right|+c\alpha (26+3\alpha )`$ (4.13)
with $`c`$ an integration constant. Notice that $`s_0(0)=1`$, so that we recover the result of  in the case of the Landau gauge. In the next section, we will show that the vacuum energy is gauge parameter independent. Henceforth, we can forget about the integration constant and set $`c=0`$.
Taking now the functional derivative of $`𝒲(J)`$ with respect to $`J`$, we obtain

$$\frac{\delta 𝒲(J)}{\delta J}|_{J=0}=𝒪$$
(4.14)
The presence of the $`J^2`$ term in $`𝒲(J)`$ seems to spoil an energy interpretation. However, this can be dealt with by introducing a Hubbard-Stratonovich field $`\sigma `$ so that

$$J𝒪+\frac{\xi }{2}J^2\frac{\sigma ^2}{2\xi g^2}+\frac{\sigma }{g\xi }𝒪+\frac{\sigma }{g}J\frac{1}{2\xi }𝒪^2$$
(4.15)
Therefore

$$\mathrm{exp}i𝒲(J)=[D\varphi ]\mathrm{exp}i\left(S_\sigma +d^4x\frac{\sigma }{g}J\right)$$
(4.16)
where

$`S_\sigma `$ $`=`$ $`S_{YM}+S_{GF+FP}+{\displaystyle d^4x\left(\frac{\sigma ^2}{2\xi g^2}+\frac{\sigma }{g\xi }𝒪\frac{1}{2\xi }𝒪^2\right)}`$ (4.17)
$`J`$ now appears as a linear source. Hence, we have back an energy interpretation and the $`1PI`$ machinery applies.
Differentiating the functional generator with respect to $`J`$, one gets the relationship

$$\sigma _{S_\sigma }=g𝒪$$
(4.18)
Recapitulating, we have constructed a multiplicatively renormalizable action $`S_\sigma `$ incorporating the effects of a possible non-vanishing vacuum expectation value for $`𝒪`$. The corresponding effective action $`\mathrm{\Gamma }`$ obeys a linear, homogeneous RGE. Notice that to get actual knowledge of the $`n`$-loop effective action, one needs the values of $`\xi _0,\mathrm{},\xi _n`$. This means, recalling (4.9), that we need the $`(n+1)`$-loop values of the renormalization group functions. In , a slightly different Hubbard-Stratonovich transformation was used, so that

$$J𝒪+\frac{\xi }{2}J^2\frac{\sigma ^2}{2g^2}+\frac{\sigma }{g\sqrt{\xi }}𝒪+\frac{\sqrt{\xi }\sigma }{g}J\frac{1}{2\xi }𝒪^2$$
(4.19)
resulting in

$$\mathrm{exp}i𝒲(J)=[D\varphi ]\mathrm{exp}i\left(S_\sigma +d^4x\frac{\sqrt{\xi }\sigma }{g}J\right)$$
(4.20)
where

$`S_\sigma `$ $`=`$ $`S_{YM}+S_{GF+FP}+{\displaystyle d^4x\left(\frac{\sigma ^2}{2g^2}+\frac{\sigma }{g\sqrt{\xi }}𝒪\frac{1}{2\xi }𝒪^2\right)}`$ (4.21)
With this action, it seems that it suffices to know $`\xi _0,\mathrm{},\xi _{n1}`$ to construct the $`n`$-loop effective potential. However, some attention should be paid here. It is indeed so that with (4.21), we do not need $`\xi _n`$ for $`\mathrm{\Gamma }_{n\text{loop}}`$, but since the source $`J`$ is now coupled to the operator $`\frac{\sqrt{\xi }\sigma }{g}`$, we formally have for the effective action $`\mathrm{\Gamma }`$, being the Legendre transform of $`𝒲(J)`$

$$\mathrm{\Gamma }\left(\frac{\sqrt{\xi }\sigma }{g}\right)=𝒲(J)d^4yJ(y)\frac{\sqrt{\xi }\sigma (y)}{g}$$
(4.22)
Hence

$$\frac{\delta }{\delta \left(\frac{\sqrt{\xi }\sigma (y)}{g}\right)}\mathrm{\Gamma }\left(\frac{\sqrt{\xi }\sigma (x)}{g}\right)=J(y)$$
(4.23)
Since

$`\mathrm{\Gamma }`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Gamma }_0}{g^2}}+\mathrm{\Gamma }_1+\mathrm{}`$ (4.24)
$`{\displaystyle \frac{\sqrt{\xi }}{g}}`$ $`=`$ $`\sqrt{\xi _0}\left({\displaystyle \frac{1}{g^2}}+{\displaystyle \frac{\xi _1}{\xi _0}}+\mathrm{}\right)`$ (4.25)
it becomes clear that, in order to have $`J=0`$ up to the considered order in a $`g^2`$ expansion (i.e. to end up in the vacuum state), one must solve (for constant configurations)

$$\frac{d}{d\left(\frac{\sqrt{\xi }\sigma }{g}\right)}V=0$$
(4.26)
which will *not*444Because $`\xi `$ itself is a series in $`g^2`$. produce the same (correct) $`\sigma _{min}`$ as by solving

$$\frac{dV}{d\sigma }=0$$
(4.27)
as it was done in . The most efficient way to solve (4.26) is by performing the transformation

$$\sigma \frac{\sigma }{\sqrt{\xi }}$$
(4.28)
and this exactly transforms the action (4.21) into the one of (4.17). Notice that the action (4.21) is not incorrect, one should only be careful how the vacuum configuration is constructed. The conclusion is that one cannot escape the job of doing $`(n+1)`$-loop calculations for $`n`$-loop results.
We draw attention to the fact that the action $`S_\sigma `$ is BRST invariant555It is obvious that $`s\sigma =gs𝒪`$., while this BRST transformation is nilpotent for $`J=0`$. This means that the action, evaluated in its minimum, i.e. the vacuum energy, should be independent of the gauge parameter $`\alpha `$ order by order. In the next section, we pay some more attention to this $`\alpha `$ independence.

## 5 Gauge parameter independence of the vacuum energy

We begin our argumentation from the generating functional (4.16). It will be useful to consider also the ’original’ action $`\stackrel{~}{S}(J)`$ (i.e. before the Hubbard-Stratonovich transformation) defined in (4.6). To avoid confusion with (4.16)-(4.17), we added a $``$ to the notation. The relation between $`𝒲(J)`$ and $`\stackrel{~}{S}(J)`$ is obtained via the insertion of a unity

$$1=\frac{1}{N}[D\sigma ]\mathrm{exp}\left[id^4x\left(\frac{1}{2\xi }\left(\frac{\sigma }{g}𝒪\xi J\right)^2\right)\right]$$
(5.1)
with $`N`$ an appropriate normalization factor. Explicitly, we have

$$\mathrm{exp}(i𝒲(J))=[D\varphi ][D\sigma ]\mathrm{exp}i\left[\stackrel{~}{S}(J)+d^4x\left(\frac{1}{2\xi }\left(\frac{\sigma }{g}𝒪\xi J\right)^2\right)\right]$$
(5.2)
Since evidently

$$\frac{d}{d\alpha }\frac{1}{N}[D\sigma ]\mathrm{exp}\left[id^4x\left(\frac{1}{2\xi }\left(\frac{\sigma }{g}𝒪\xi J\right)^2\right)\right]=0$$
(5.3)
we find

$$\frac{d𝒲(J)}{d\alpha }=s\left(\frac{\overline{c}b}{2}\frac{g^2}{4}f^{abc}\overline{c}^a\overline{c}^bc^c\right)_{J=0}+\text{terms proportional to }J$$
(5.4)
The effective action $`\mathrm{\Gamma }`$ is related to $`𝒲(J)`$ through a Legendre transformation

$$\mathrm{\Gamma }\left(\frac{\sigma }{g}\right)=𝒲(J)d^4yJ(y)\frac{\sigma (y)}{g}$$
(5.5)
The effective potential $`V(\sigma )`$ is then defined as

$$V(\sigma )d^4x=\mathrm{\Gamma }\left(\frac{\sigma }{g}\right)$$
(5.6)
Let $`\sigma _{min}`$ be the solution of

$$\frac{dV(\sigma )}{d\sigma }|_{\sigma =\sigma _{min}}=0$$
(5.7)
Hence, we have that666To have (5.8) correct at any order in $`g^2`$, the minima should be computed correctly, as explained in the previous section.

$$\sigma =\sigma _{min}J=0$$
(5.8)
Invoking (5.8), we derive from (5.5)-(5.6)

$$\frac{d}{d\alpha }V(\sigma )|_{\sigma =\sigma _{min}}d^4x=\frac{d}{d\alpha }𝒲(J)|_{J=0}$$
(5.9)
Finally, combining (5.4) and (5.9), we conclude that

$$\frac{d}{d\alpha }V(\sigma )|_{\sigma =\sigma _{min}}=0$$
(5.10)
Some extra words concerning (5.8) and its consequences (5.9)-(5.10) are in order. Obviously, this is based on the relation

$$\frac{\delta }{\delta \left(\frac{\sigma }{g}\right)}\mathrm{\Gamma }=J$$
(5.11)
An explicit evaluation of the effective potential results in a series for $`V(\sigma )`$, and consequently in a gap equation via (5.7). Said otherwise, $`J=0`$ means in practice that $`J`$ equals zero up to a certain order in $`g^2`$ as a consequence of the solved gap equation, which is of the form

$$V_0(\sigma )+V_1(\sigma )g^2+\mathrm{}+V_{n1}(\sigma )\left(g^2\right)^{n1}=0$$
(5.12)
Returning to (5.4), the terms proportional to $`J`$ are themselves some series in $`g^2`$. This means that the product of such a term with $`J`$ is again a series, which has to be cut off at the considered order; thus some terms are dropped. When (5.11)-(5.12) are used, it turns out that the product of such a term with $`J`$ is also zero, but up to terms of higher order. Henceforth, the gauge parameter independence is *not exact*, but holds up to terms of higher order. The same holds true for the BRST charge $`Q_{BRST}`$, which will not be exactly nilpotent, but again up to higher order terms. As it is well known, $`Q_{BRST}`$ is used to define physical states as those annihilated by $`Q_{BRST}`$ and which are not exact (i.e. $`Q_{BRST}|\text{something}`$). The nilpotency of $`Q_{BRST}`$ is needed to move freely in the space of gauge parameter choices. With all this in mind, the $`\alpha `$ derivative of the action is reduced to an exact BRST variation. This is the usual argument used to show that physical operators, including the vacuum energy, are independent of the choice for the gauge parameter $`\alpha `$ . We underline again that here, all this is not exact, but only valid up to terms of higher order.
Concluding this section, we have shown that the effective potential, evaluated at its minimum (i.e. the vacuum energy), is gauge parameter independent at any order in a loop ($`g^2`$) expansion, at least up to terms that are of higher order.

## 6 Evaluation of the 1-loop effective potential

In order to evaluate the 1-loop effective potential, it is sufficient to consider only the quadratic terms of $`S_\sigma `$, namely

$$S_\sigma ^{quad}=d^4x\left(\frac{\sigma ^2}{2\xi g^2}+\overline{c}^a\mathrm{\Sigma }^{ab}c^b+\frac{1}{2}A^{a\mu }\mathrm{\Omega }_{\mu \nu }^{ab}A^{b\nu }\right)$$
(6.1)
where

$$\mathrm{\Sigma }^{ab}=\delta ^{ab}\left(^2+\frac{\sigma \alpha }{g\xi }\right)$$
(6.2)
and

$$\mathrm{\Omega }_{\mu \nu }^{ab}=\delta ^{ab}\left[\left(^2+\frac{\sigma }{g\xi }\right)g_{\mu \nu }\left(1\frac{1}{\alpha }\right)_\mu _\nu \right]$$
(6.3)
To calculate $`V`$, we use the background formalism with the trivial background $`A_\mu =0`$. This means that we restrict ourselves to the pure short-range contributions to $`𝒪`$. If we would like to include long-range effects, we could for example use an instanton background . An asset of considering only short-range contributions is that one does not have to worry about Gribov ambiguities, since these short-range contributions are calculated with a purely perturbative expansion, and perturbation theory is not affected by Gribov copies, since the considered distances are ”too short” to make different gauge copies aware of each other .
For the 1-loop effective potential we get

$$V_1(\sigma )=\frac{\sigma ^2}{2\xi _0}\left(1\frac{\xi _1}{\xi _0}g^2\right)+i\mathrm{ln}det\mathrm{\Sigma }^{ab}\frac{i}{2}\mathrm{ln}det\mathrm{\Omega }_{\mu \nu }^{ab}$$
(6.4)
In $`d`$ dimensions, it holds that

$`\mathrm{ln}det\delta ^{ab}\left[g_{\mu \nu }\left(^2+m^2\right)\left(1{\displaystyle \frac{1}{\alpha }}\right)_\mu _\nu \right]`$ (6.5)
$`=`$ $`\left(N^21\right)\left[(d1)\text{tr}\mathrm{ln}\left(^2+m^2\right)+\text{tr}\mathrm{ln}\left({\displaystyle \frac{^2}{\alpha }}+m^2\right)\right]`$
Working up to order $`\epsilon ^0`$ and order $`g^2`$, we find

$`i\mathrm{ln}det\mathrm{\Sigma }^{ab}`$ $`=`$ $`i\left(N^21\right){\displaystyle \frac{d^dk}{\left(2\pi \right)^d}\mathrm{ln}\left(k^2+\frac{\sigma \alpha }{g\xi }\right)}`$ (6.6)
$`=`$ $`{\displaystyle \frac{\left(N^21\right)}{32\pi ^2}}\left({\displaystyle \frac{g^2\sigma ^2\alpha ^2}{\xi _0^2}}\right)\left(\mathrm{ln}{\displaystyle \frac{g\sigma \alpha }{\xi _0\overline{\mu }^2}}{\displaystyle \frac{3}{2}}{\displaystyle \frac{2}{\epsilon }}\right)`$
$`{\displaystyle \frac{i}{2}}\mathrm{ln}det\mathrm{\Omega }_{\mu \nu }^{ab}`$ $`=`$ $`{\displaystyle \frac{i}{2}}(N^21){\displaystyle }{\displaystyle \frac{d^dk}{\left(2\pi \right)^d}}[(d1)\mathrm{ln}(k^2+{\displaystyle \frac{\sigma }{g\xi }})`$ (6.7)
$`+`$ $`\mathrm{ln}({\displaystyle \frac{k^2}{\alpha }}+{\displaystyle \frac{\sigma }{g\xi }})]`$
$`=`$ $`{\displaystyle \frac{3\left(N^21\right)}{64\pi ^2}}\left({\displaystyle \frac{g^2\sigma ^2}{\xi _0^2}}\right)\left(\mathrm{ln}{\displaystyle \frac{g\sigma }{\xi _0\overline{\mu }^2}}{\displaystyle \frac{5}{6}}{\displaystyle \frac{2}{\epsilon }}\right)`$
$`+`$ $`{\displaystyle \frac{\left(N^21\right)}{64\pi ^2}}\left({\displaystyle \frac{g^2\alpha ^2\sigma ^2}{\xi _0^2}}\right)\left(\mathrm{ln}{\displaystyle \frac{g\alpha \sigma }{\xi _0\overline{\mu }^2}}{\displaystyle \frac{3}{2}}{\displaystyle \frac{2}{\epsilon }}\right)`$
Subsequently, we obtain for the one-loop effective potential in the $`\overline{MS}`$ scheme777It is easily checked that using the renormalized version of the Hubbard-Stratonovich transformation (4.15), the counterterm proportional to $`\delta \xi `$ removes the infinities coming from (6.6) and (6.7).

$`V_1(\sigma )`$ $`=`$ $`{\displaystyle \frac{\sigma ^2}{2\xi _0}}\left(1{\displaystyle \frac{\xi _1}{\xi _0}}g^2\right)+{\displaystyle \frac{3\left(N^21\right)}{64\pi ^2}}\left({\displaystyle \frac{g^2\sigma ^2}{\xi _0^2}}\right)\left(\mathrm{ln}{\displaystyle \frac{g\sigma }{\xi _0\overline{\mu }^2}}{\displaystyle \frac{5}{6}}\right)`$ (6.8)
$``$ $`{\displaystyle \frac{\left(N^21\right)}{64\pi ^2}}\left({\displaystyle \frac{g^2\sigma ^2\alpha ^2}{\xi _0^2}}\right)\left(\mathrm{ln}{\displaystyle \frac{g\alpha \sigma }{\xi _0\overline{\mu }^2}}{\displaystyle \frac{3}{2}}\right)`$
with $`\xi _0`$ given by (4.12). In principle, as soon one knows the value of $`\xi _1`$, one can set $`\overline{\mu }^2=\frac{\sigma }{\sqrt{\xi _0}}`$ and use the renormalization group equation for $`V(\sigma )`$ to sum leading logarithms and solve the gap equation. This leads to a value for the vacuum energy $`E`$, gluon mass $`m_{\text{gluon}}`$, and through the trace anomaly, one also finds an estimation for $`\frac{\alpha _s}{\pi }F^2=\frac{32}{11}E`$. Since the aim of this paper is merely to describe the mass generation *mechanism* in the CF gauge, we do not perform the 2-loop calculation leading to $`\xi _1`$ and corresponding numerical values. Moreover, since the vacuum energy is gauge parameter independent, we may choose a specific $`\alpha `$. Therefore, we restrict ourselves to the case $`\alpha =0`$, for which $`\xi _1`$ has already been determined .
The Landau gauge is by far the most interesting choice. It is a fixed point of the renormalization group for the gauge parameter at any order. Due to the transversality condition $`_\mu A^\mu =0`$, it is a quite physical gauge. It has some interesting non-renormalization properties . Even more interesting is the already mentioned fact that $`𝒪`$ reduces to $`A^2`$, which has a gauge-invariant meaning in the Landau gauge, since it equals $`(VT)^1\mathrm{min}_Ud^4x\left(A^2\right)^U`$, a gauge-invariant (however in general non-local) operator888Although this correspondence is somewhat troubled by Gribov copies , but this is of no relevance in the presented approach.. As a consequence, the gauge invariance999Which is in fact a stronger statement than gauge parameter independence. of the formalism is more obvious in the Landau gauge . The relevance of the Landau gauge has also been pointed out from a more topological point of view . In case of compact 3-dimensional QED, $`A^2`$ was shown to be an order parameter for the monopole condensation . If monopole condensation has something to do with confinement, there might exist a relation between $`A^2`$ and confinement in case of QCD too. All these things are less clear in the case of the $`𝒪`$ operator in the CF gauge.
Having said all this, it might look like that our efforts are not that important for $`\alpha 0`$. This is however not the case. We have given a consistent framework to *calculate* the dynamically generated gluon mass for the CF gauge. Notice that the obtained Lagrangian in the condensed vacuum is however not the one of the Curci-Ferrari model . The question, also posed in , is if the dynamically massive YM action (4.17) breaks unitarity? From a pragmatic point of view, a possible lack of unitarity in the gluon sector should not be considered very problematic. After all, since gluons are not observables due to confinement, massive gluons are a fortiori unphysical. In fact, a deep connection might exist between massive gluons and confinement, as it was explored in . See  for an attempt to construct a string theory incorporating a $`A^2`$ condensate.
We notice that the action (2.1) can be rewritten as

$$S=S_{YM}+s\overline{s}d^4x\left(\frac{1}{2}A_\mu ^aA^{\mu a}\frac{\alpha }{2}c^a\overline{c}^a\right)$$
(6.9)
with101010We disregard $`S_{LCO}`$ here.

$`\overline{s}A_\mu ^a`$ $`=`$ $`D_\mu ^{ab}\overline{c}^b`$
$`\overline{s}\overline{c}^a`$ $`=`$ $`{\displaystyle \frac{g}{2}}f^{abc}\overline{c}^b\overline{c}^c`$
$`\overline{s}c^a`$ $`=`$ $`b^a+gf^{abc}c^b\overline{c}^c`$
$`\overline{s}b^a`$ $`=`$ $`gf^{abc}b^b\overline{c}^c`$ (6.10)
Another very interesting renormalizable gauge is the modified Maximal Abelian gauge (MAG) , particularly useful in the context of the dual superconductivity mechanism for confinement. This gauge partially fixes the local $`SU(N)`$ freedom, i.e. up to the Abelian degrees of freedom. The MAG shares a close similarity with the CF gauge, since its gauge fixing is given by

$$S=S_{YM}+s\overline{s}d^4x\left(\frac{1}{2}A_\mu ^a^{}A^{\mu a^{}}\frac{\alpha }{2}c^a^{}\overline{c}^a^{}\right)$$
(6.11)
where the accent means that the color index runs strictly over the non-Abelian degrees of freedom. In particular, in  it has been shown that the remaining Abelian degrees of freedom can be fixed so that the resulting theory displays a global $`SL(2,R)`$ symmetry, in complete analogy with the CF gauge. Furthermore, due to the similarity (6.9)-(6.11), it is not difficult to show that a quite analogous treatment with a source $`J`$ coupled to the $`U(1)^{N1}`$ invariant operator

$$𝒪^{}=\frac{1}{2}A_\mu ^a^{}A^{\mu a^{}}+\alpha \overline{c}^a^{}c^a^{}$$
(6.12)
will provide us with a dynamical mass for the off-diagonal gluons and ghosts , a hint for some kind of Abelian dominance . This strategy for the MAG was already put forward in . Just as the operator $`𝒪`$ is multiplicatively renormalizable in the CF gauge, the operator $`𝒪^{}`$ will be multiplicatively renormalizable in the MAG . So far for the similarities between CF and MAG. Although it would be nice to stretch the similarity further and simply put $`\alpha =0`$ from the beginning, in which case the MAG reads in differential form $`D_\mu ^{a^{}b^{}}A^{\mu b^{}}=0`$ with $`D_\mu ^{a^{}b^{}}`$ the $`U(1)^{N1}`$ Abelian covariant derivative. As such, we have some kind of $`U(1)^{N1}`$ invariant version of the Landau gauge. Unfortunately, the limit $`\alpha 0`$ is now far from being trivial . Moreover, $`\alpha =0`$ is not a fixed point of the renormalization group . Also, although for $`\alpha =0`$ the tree level action (6.11) does not contain a 4-ghost interaction, radiative corrections will reintroduce this interaction , unlike the Landau gauge. Making a long story short, we are forced to let the gauge parameter $`\alpha `$ free and perform a similar analysis as done in the previous sections. At the end of such a more general analysis, one could investigate if the limit $`\alpha 0`$ can be taken.
Before we formulate our conclusion, we quote the results obtained for the Landau gauge in

$`\xi _1`$ $`=`$ $`{\displaystyle \frac{161}{52}}{\displaystyle \frac{N^21}{16\pi ^2}}`$
$`{\displaystyle \frac{g^2N}{16\pi ^2}}|_{1\text{-loop}}`$ $`=`$ $`{\displaystyle \frac{36}{187}}`$
$`m_{\text{gluon}}`$ $``$ $`485\text{MeV for }N=3`$
$`E`$ $``$ $`0.001\text{GeV}^4\text{ for }N=3`$
$`{\displaystyle \frac{\alpha _s}{\pi }}F^2`$ $``$ $`0.003\text{GeV}^4\text{ for }N=3`$ (6.13)
As the relevant expansion parameter, i.e. $`g^2N/16\pi ^2`$, is relatively small and results do not change much if the second loop correction to $`V(\sigma )`$ is included , qualitatively acceptable results are achieved. The value for the 1-loop dynamical gluon mass $`m_{\text{gluon}}`$ is also in qualitative agreement with lattice values , reporting something like $`m_{\text{gluon}}600`$ MeV.

## 7 Conclusion

In this paper, we have constructed a renormalizable effective potential for the on-shell BRST invariant local composite operator of mass dimension 2 in the Curci-Ferrari gauge, namely $`𝒪=\frac{1}{2}A_\mu ^aA^{\mu a}+\alpha \overline{c}^ac^a`$. This gauge reduces to the Landau gauge in the limit $`\alpha =0`$. It is worth underlining that, in the Landau gauge, the operator $`𝒪`$ equals the gauge invariant operator $`A^2`$. Much attention has been paid recently to the condensate $`A^2`$. The generalization to $`\alpha 0`$ has also its importance due to the close analogy with the Maximal Abelian gauge, where the $`\alpha 0`$ limit is not as obvious as in case of the CF gauge. In particular, we have shown that the vacuum energy obtained in the presented formalism for the CF gauge is independent from the gauge parameter $`\alpha `$. As already underlined the $`\alpha `$-independence has to be understood in a $`g^2`$ expansion and up to terms of higher order.
We restricted ourselves in this paper to the on-shell BRST invariant condensate resulting in a mass for the particles. A gluon mass modifies the behaviour of the gluon propagator in the infrared (see e.g. ) and might be relevant for the confinement problem. A more intensive study would also include the pure ghost condensates, also of mass dimension 2, discussed in . These are not directly related to the mass generation for the gluons , but are relevant for the $`SL(2,R)`$ symmetry and can modify the ghost propagator.

## Acknowledgments

One of us (M.P.) would like to thank R. Ferrari for useful discussions. The Conselho Nacional de Desenvolvimento Científico e Tecnológico CNPq-Brazil, the Fundação de Amparo a Pesquisa do Estado do Rio de Janeiro (Faperj), the SR2-UERJ and the Ministero dell’Istruzione dell’Universitá e della Ricerca - Italy are acknowledged for the financial support.