text:
# References

x

IUHET 431

February 2001

TOPICS IN LORENTZ AND CPT VIOLATION.111Presented at Orbis Scientiae 2000, Fort Lauderdale, Florida, December 2000

V. Alan Kostelecký222Physics Department, Indiana University, Bloomington, IN 47405, U.S.A.

1. INTRODUCTION

Invariance under Lorentz and CPT transformations is a fundamental requirement of local relativistic quantum field theories, including the standard model of particle physics. This invariance also seems to be realized in nature, as no clear signals for violations have been observed despite numerous experimental tests. Nonetheless, several facts offer motivation for theoretical studies of possible Lorentz and CPT violation . One is that quantitative statements about the degree to which nature exhibits Lorentz and CPT symmetry are best expressed within a consistent and general theoretical framework that allows for violations . Another more subtle fact is that the exceptional sensitivity of present experimental tests  implies access to highly suppressed Lorentz and CPT violations that might arise at scales well beyond the standard model in the context of Planck-scale physics .

At earlier conferences in this series  I have discussed the possibility that Lorentz and CPT symmetry might be violated as a result of new physics in a theory underlying the standard model, perhaps including string theory . I have also described the Lorentz- and CPT-violating standard-model extension that allows for the associated low-energy effects in a very general context  and outlined some of the numerous existing and future experiments that test these ideas. These experiments include, for example, studies of neutral-meson oscillations , comparative tests of QED in Penning traps , spectroscopy of hydrogen and antihydrogen , measurements of muon properties , clock-comparison experiments , observations of the behavior of a spin-polarized torsion pendulum , measurements of cosmological birefringence , and observations of the baryon asymmetry .

In the present talk I briefly describe some of our recent theoretical analyses, emphasizing in particular topics at the level of quantum field theory  and the issues of causality and stability in Lorentz-violating theories . Other studies of Lorentz and CPT violation in the context of the standard-model extension are being presented at this conference . The reader may also find of interest recent efforts to create a classical analogue for CPT violation , which lie outside the scope of this talk. A treatment of experimental results released in the year since the previous conference in this series is also outside the present scope. I mention here only the newly published results on Lorentz and CPT violation involving protons  and neutrons , and the preliminary announcement of results in the muon sector obtained from muonium hyperfine spectroscopy .

2. CONCEPTUAL BASICS

Over the past decade, a framework allowing for Lorentz and CPT violation within realistic field-theoretic models has been developed  that leads to a phenomenology for Lorentz and CPT violation at the level of the standard model and quantum electrodynamics (QED) . The resulting general standard-model extension  can be chosen to preserve the usual SU(3)$`\times `$SU(2)$`\times `$U(1) gauge structure and to be power-counting renormalizable. Energy and momentum are conserved, and conventional canonical methods for quantization apply. In this part of the talk, I summarize some useful basic concepts for the theoretical results to follow.

Observer and particle Lorentz transformations. By construction, the standard-model extension is invariant under rotations or boosts of an observer’s inertial frame, called observer Lorentz transformations. These must be contrasted with rotations or boosts of the localized fields in a fixed observer coordinate system, called particle Lorentz transformations, which can change the physics . The observer Lorentz invariance of the standard-model extension, together with its generality, means that it is the low-energy limit of any realistic underlying theory in which the physics is coordinate independent in an inertial frame but in which Lorentz symmetry is broken. Lorentz- and CPT-violating effects could therefore provide a unique low-energy signature for qualitatively new physics from the Planck scale.

One attractive scenario for generating Lorentz- and CPT-violating terms while maintaining observer Lorentz invariance is to invoke spontaneous Lorentz breaking in an underlying fully Lorentz-covariant theory at the Planck scale, perhaps string theory . Since observer Lorentz invariance constrains the physical behavior under suitable coordinate changes made by an external observer, an underlying theory incorporating this property cannot lose it through internal interactions such as those leading to spontaneous Lorentz violation. If instead the underlying theory were to break Lorentz invariance explicitly, then observer Lorentz invariance would appear unnatural and imposing it would involve an extra requirement.

Stability and causality. Two crucial features of acceptable physical quantum field theories are stability and causality. In relativistic field theories, these are closely linked to Lorentz invariance . Among their implications are the requirements of energy positivity at arbitrary momenta and of commutativity of spacelike-separated observables, both of which must hold in all observer inertial frames. For the standard-model extension, which allows for (particle) Lorentz violation, it is natural to ask about the implications of these requirements both within the theory and in the larger context of the underlying Planck-scale physics .

In addressing many aspects of this question, the complications of the full standard-model extension can be avoided by limiting attention to the case of the quadratic fermion part of a general renormalizable lagrangian with explicit Lorentz- and CPT-breaking terms. This is the single-fermion limit of the free-matter sector in the general standard-model extension, given by :

$$=\frac{1}{2}i\overline{\psi }\mathrm{\Gamma }^\nu \underset{\nu }{\overset{}{}}\psi \overline{\psi }M\psi ,$$
(1)
where

$$\mathrm{\Gamma }^\nu \gamma ^\nu +c^{\mu \nu }\gamma _\mu +d^{\mu \nu }\gamma _5\gamma _\mu +e^\nu +if^\nu \gamma _5+\frac{1}{2}g^{\lambda \mu \nu }\sigma _{\lambda \mu }$$
(2)
and

$$Mm+a_\mu \gamma ^\mu +b_\mu \gamma _5\gamma ^\mu +\frac{1}{2}H^{\mu \nu }\sigma _{\mu \nu }.$$
(3)
The parameters $`a_\mu `$, $`b_\mu `$, $`c_{\mu \nu }`$, $`\mathrm{}`$, $`H_{\mu \nu }`$ control the degree of Lorentz and CPT violation, and their properties are discussed in Ref. . Note that observer Lorentz symmetry is manifest in this model because the lagrangian (1) is independent of the choice of coordinate system. However, particle Lorentz transformations modify the fields but leave invariant the coefficients $`a_\mu `$, $`b_\mu `$, $`\mathrm{}`$, $`H_{\mu \nu }`$, thereby breaking Lorentz symmetry.

A satisfactory investigation of stability and causality for Eq. (1) or the standard-model extension must incorporate the implications of observer Lorentz invariance . For example, if energy positivity is found to be violated for specified coefficients for Lorentz violation in some inertial frame, then a corresponding difficulty must be present in every other inertial frame. Conversely, if complete consistency can be established in any inertial frame, then observer Lorentz invariance ensures consistency in all other inertial frames.

For simplicity and definiteness in what follows, I take the mass $`m`$ of the fermion in Eq. (1) to be nonzero. This is certainly appropriate for the non-neutrino fermionic sector of the standard-model extension, and also applies if neutrinos have mass with possible minor modifications for Majorana fermions. Many of the results obtained can also be applied to bosons and to the massless case, although some care would be required to handle correctly the additional complications arising from distinctions between finite- and zero-mass representations of the Lorentz group. This is particularly true for gauge bosons , for which a satisfactory analysis of causality and stability remains an open problem. Some results about causality restricted to the special case of a single Lorentz-violating term in the photon sector have recently been obtained .

Concordant frames. The coefficients for Lorentz violation $`a_\mu `$, $`b_\mu `$, $`c_{\mu \nu }`$, $`\mathrm{}`$, $`H_{\mu \nu }`$ in Eq. (1) transform as nontrivial representations of the observer Lorentz group O(3,1). Since this group is noncompact, individual components of these coefficients can become arbitrarily large. Under certain circumstances, including both exact and perturbative calculations, it is therefore valuable to define a special class of inertial frames called concordant frames, in which the coefficients for Lorentz and CPT violation represent only a small perturbation relative to the ordinary Dirac case .

Since no Lorentz and CPT violation has been observed in nature, any effects are presumably minuscule in an Earth-based laboratory. Barring unexpected surprises such as fortuitous cancellations, this suggests that all the coefficients in Eq. (2) are well below 1 and those in Eq. (3) are well below $`m`$. It can then be regarded as an experimental fact that any inertial frame in which the Earth moves nonrelativistically is a concordant frame.

If small Lorentz- and CPT-violating effects in nature indeed arise from an underlying theory at some large scale $`M_P`$, such as the Planck scale, then the natural dimensionless suppression factor is some power of the ratio $`m/M_P`$ . The size of the coefficients $`c_{\mu \nu }`$, $`d_{\mu \nu }`$, $`e_\mu `$, $`f_\mu `$, $`g_{\lambda \mu \nu }`$ in Eq. (2) is therefore likely to be no larger than $`m/M_P`$, although smaller values are possible. Similarly, the size of the coefficients $`a_\mu `$, $`b_\mu `$, $`H_{\mu \nu }`$ in Eq. (3) is likely to be no larger than $`m^2/M_P`$.

High-energy physics. Within standard special relativity, the separation between high- and low-energy physics is frame independent. Thus, high-energy physics in one inertial frame corresponds to high-energy physics in another frame. However, this correspondence fails in the presence of Lorentz violation . The point is that the coefficients for Lorentz and CPT violation determining the physics of a high-energy particle in one inertial frame can be very different from those determining the high-energy physics in another frame. The breaking of particle Lorentz invariance therefore implies that high-energy physics can change between inertial frames, despite the observer Lorentz invariance. In particular, statements concerning Lorentz-breaking effects restricted to high energies may be observer dependent.

Since the standard concept of high and low energy is ambiguous, a cleaner definition is useful . A useful option is to take the separation between high and low energies relative to the scale of the underlying theory as being defined in a concordant frame. This definition is experimentally reasonable and compatible with intuition and common usage, since any laboratory frame moves nonrelativistically relative to a concordant frame, so high- and low-energy physics are similar in both.

3. QUANTUM MECHANICS AND QUANTUM FIELD THEORY

In a concordant frame, where the coefficients for Lorentz violation are small, the usual methods of relativistic quantum mechanics and quantum field theory can be adopted. The first step is the construction of the relativistic quantum hamiltonian $`H`$ from the lagrangian $``$ of Eq. (1). Care is required because $``$ contains extra time-derivative terms. A spinor redefinition can be used to eliminate these couplings in a concordant frame : define $`\psi =A\chi `$ and require the nonsingular spacetime-independent matrix $`A`$ to obey $`A^{}\gamma ^0\mathrm{\Gamma }^0A=I`$. The reader is warned that the explicit form of $`A`$ depends on the chosen inertial frame. In any case, it follows that $`[\chi ]`$ contains no time derivatives other than the usual one, $`\frac{1}{2}i\overline{\chi }\gamma ^0\underset{0}{\overset{}{}}\chi `$. Since the conversion of $`\psi `$ to $`\chi `$ can be regarded as a change of basis in spinor space, the physics is unaffected.

It is known that $`A`$ exists if and only if all the eigenvalues of $`\gamma ^0\mathrm{\Gamma }^0`$ are positive. Quantitatively, a parameter $`\delta ^0`$ can be defined as the upper bound on the size of certain coefficients for Lorentz and CPT violation such that $`A`$ exists . It can be proved that $`\delta ^0<1/480`$, which represents a value far larger than the maximum size of $`\delta ^0`$ likely to be acceptable on experimental grounds. The spinor redefinition involving $`A`$ therefore always exists in a concordant frame and is applicable to realistic situations in nature.

After implementing the spinor redefinition from $`\psi `$ to $`\chi `$, one can use the Euler-Lagrange equations to obtain a modified Dirac equation in terms of $`\chi `$. This takes the form

$$(i_0H)\chi =0,$$
(4)
where the hamiltonian $`H=A^{}\gamma ^0(i\mathrm{\Gamma }^j_jM)A`$ is hermitian. Various explicit forms for this hamiltonian can be found in Ref. .

The modified Dirac equation (4) is solved via a superposition of plane spinor waves, as usual: $`\chi (x)=w(\lambda )\mathrm{exp}(i\lambda _\mu x^\mu )`$. The quantity $`\lambda _\mu `$ obeys the dispersion relation

$$det(\mathrm{\Gamma }^\mu \lambda _\mu M)=0.$$
(5)
This dispersion relation is displayed as an explicit polynomial in Ref. . It can be regarded as a quartic equation for $`\lambda ^0(\stackrel{}{\lambda })`$. For a particle with definite 3-momentum, the dispersion relation fixes the exact eigenenergies in the presence of Lorentz and CPT violation. All four roots of Eq. (5) are necessarily real, since $`H`$ is hermitian in a concordant frame. They are also independent of the spinor redefinition. The dispersion relation is observer Lorentz invariant, so $`\lambda _\mu `$ must be an observer Lorentz 4-vector.

In the usual Dirac case, the roots of the dispersion relation exhibit a fourfold degeneracy. However, in the presence of Lorentz and CPT violation this degeneracy is typically lifted. Nonetheless, for sufficiently small Lorentz and CPT violation, the roots can still be separated into two positive ones and two negative ones. The criterion for the existence of this separation can be quantitatively expressed in terms of a parameter $`\delta `$, defined in Ref. . It is known that the bound $`\delta <m/124`$ is sufficient. The values of this bound is again much larger than experimental observations are likely to allow, so the existence of Lorentz and CPT violation in nature would have no effect on the separation between positive and negative roots. Note that this bound is independent of the spinor redefinition. The two bounds on $`\delta ^0`$ and $`\delta `$ provide criteria quantitatively constraining the definition of a concordant frame.

As usual, the eigenfunctions of the modified Dirac equation (4) corresponding to the two negative roots can be reinterpreted as positive-energy reversed-momentum wave functions. The four resulting spinors $`u`$ and $`v`$ are eigenvectors of the hermitian hamiltonian $`H`$. They span the spinor space and can be used to write a general solution of Eq. (4) as a Fourier superposition of plane wave solutions with complex weights in the standard way.

To convert from relativistic quantum mechanics to quantum field theory, the complex weights in the Fourier expansion are promoted to creation and annihilation operators on a Fock space, as usual. The spinors $`\psi `$ and $`\chi `$ become quantum fields, related through the redefinition $`\psi =A\chi `$ as before. The standard nonvanishing anticommutation relations can be imposed on the creation and annihilation operators. The resulting equal-time anticommutators for the fields $`\chi `$ are conventional, while the nonvanishing equal-time anticommutators for the original fields $`\psi `$ become

$$\{\psi _j(t,\stackrel{}{x}),\overline{\psi }_l(t,\stackrel{}{x}^{})\mathrm{\Gamma }_{lk}^0\}=\delta _{jk}\delta ^3(\stackrel{}{x}\stackrel{}{x}^{}),$$
(6)
where the spinor indices are explicitly shown. Note the generalization from the usual Dirac case of the canonical conjugate of $`\psi `$, which in the presence of Lorentz and CPT violation takes the form $`\pi _\psi =\overline{\psi }\mathrm{\Gamma }^0`$, with $`\mathrm{\Gamma }^0`$ given by Eq. (2).

In a concordant frame, the vacuum state $`|0`$ of the Hilbert space is defined as the state that vanishes when the annihilation operators are applied. The creation operators then act on $`|0`$ to yield states describing particles and antiparticles with 4-momenta appropriately determined by the dispersion relation (5). An important consequence is that the zero components of these 4-vectors are positive definite. This implies positivity of the energy for the Hilbert-space states in the concordant frame .

4. STABILITY AND CAUSALITY

The derivation of the quantum physics associated with the lagrangian (1) can be performed as outlined in the previous section provided the constraints on $`\delta ^0`$ and $`\delta `$ are satisfied. These constraints ensure that the Lorentz-violating time-derivative terms can be eliminated and that the usual separation holds between particles and antiparticles, and they quantify the notion of concordant frame. They involve specific components of the parameters for Lorentz and CPT violation and so are noninvariant under observer Lorentz transformations, as expected. A class of observers therefore exists for whom these bounds are violated and the derivation of the quantum physics fails. These observers are strongly boosted relative to a concordant frame. Nonetheless, when combined with the requirement of observer Lorentz invariance, their existence indicates some difficulty must occur even for the quantization scheme in a concordant frame. These are associated with the stability and causality of the theory, which are considered next.

Stability. In conventional relativistic field theory with Lorentz symmetry, energy positivity in a given frame implies that the vacuum is stable in any frame provided certain conditions are met. One is that for all one-particle states in the given frame the 4-momenta are timelike or lightlike with nonnegative zeroth components. Since the signs of these zeroth components are invariant under an observer Lorentz transformation, energy positivity is a Lorentz-invariant concept despite being a statement about a 4-vector component. Thus, for example, the usual free Dirac theory exhibits energy positivity in all observer frames.

In contrast, for a theory with Lorentz and CPT violation, results demonstrating energy positivity in one frame are insufficient to ensure energy positivity or stability in all inertial frames. This is true, for example, of the energy positivity discussed in the previous section for the theory (1) in a concordant frame. At least one of the usual assumptions fails: certain energy-momentum 4-vectors satisfying the dispersion relation (5) may in fact be spacelike in all observer frames. An example is provided by the dispersion relation for the special case of the theory (1) in which only the $`b_\mu `$ coefficient is nonzero. No matter how small $`b_\mu `$ is chosen, an observer frame can always be found in which spacelike 4-vectors $`\lambda ^\mu `$ exist that satisfy the dispersion relation .

Observer Lorentz invariance ensures that the instabilities due to the existence of spacelike solutions exist in any frame, including concordant ones. However, they are perhaps most intuitively appreciated by considering an appropriate observer boost. With a boost velocity less than 1, it is always possible to convert a spacelike vector with a positive zeroth component to one with a negative zeroth component. This guarantees the existence of a class of observer frames for which a single root of the dispersion relation involves both positive and negative energies, and it implies the canonical quantization procedure fails.

It is of interest to determine the scale $`\stackrel{~}{M}`$ of the 3-momentum at which the 4-momentum turns spacelike. As an example, consider the special case of the theory (1) with only a nonzero timelike $`b_\mu `$. In the observer frame with $`b_\mu =(b_0,\stackrel{}{0})`$, and taking $`b_0𝒪(m^2/M_P)`$ according to the discussion of scales in section 2, it follows that $`\stackrel{~}{M}\text{ }>𝒪(M_P)`$. This shows that instabilities arise only for Planck-scale 4-momenta in any of the concordant frames. The associated negative-energy problem in boosted frames emerges only for observers undergoing Planck-scale boosts. The concordant-frame quantization described in section 3 therefore maintains stability for all experimentally attainable physical momenta and in all experimentally attainable observer frames.

The existence of observer Lorentz invariance implies that the negative-energy instabilities in strongly boosted frames must have a counterpart in concordant frames, albeit restricted to particles with Planck-scale energies. This is indeed the case: single-particle states with Planck-scale energies in a concordant frame are unstable to decay. For example, a Planck-energy fermion can explicitly be shown to be unstable to the emission of a fermion-antifermion pair . In conventional QED, this process is kinematically forbidden. However, the presence of spacelike momenta in the context of the Lorentz- and CPT-violating QED extension makes the emission proceed at Planck energies. Other conventionally forbidden processes are also likely to occur. A single-particle state describing a fermion of sufficiently large 3-momentum is therefore unstable even in a concordant frame.

Causality. Microcausality holds in a quantum field theory provided any two local observables with spacelike separation commute. In a theory of Dirac fermions, the local quantum observables are fermion bilinears. Microcausality therefore holds for the modified theory (1) if

$$iS(xx^{})=\{\psi (x),\overline{\psi }(x^{})\}=0,(xx^{})^2<0$$
(7)
is satisfied. Note that the original field $`\psi `$ is involved, rather than the redefined field $`\chi `$, because the definition of the latter depends on the choice of inertial frame.

An integral representation for $`S(xx^{})`$ provides a useful tool in studying the conditions for microcausality. In a concordant frame, an integral represention for the anticommutator function $`S(xx^{})`$ can be obtained as

$$S(z)=\mathrm{cof}(\mathrm{\Gamma }^\mu i_\mu M)_C\frac{d^4\lambda }{(2\pi )^4}\frac{e^{i\lambda z}}{det(\mathrm{\Gamma }^\mu \lambda _\mu M)}.$$
(8)
Provided $`c_{\mu \nu }=d_{\mu \nu }=e_\mu =f_\mu =g_{\lambda \mu \nu }=0`$, the derivative couplings take the standard form with $`\mathrm{\Gamma }^\mu =\gamma ^\mu `$. In this case, a hermitian hamiltonian always exists and the four poles remain on the real axis. Explicit calculation of the contour integration in Eq. (8) shows that $`S(z)`$ vanishes outside the light cone in this case. It follows that the theory (1) restricted to nonzero $`a_\mu `$, $`b_\mu `$ and $`H_{\mu \nu }`$ is microcausal. However, in the unrestricted theory (1), the poles of the integrand in Eq. (8) can lie away from the real $`\lambda ^0`$ axis, in which case the contour $`C`$ may fail to encircle them. This difficulty occurs when the bound on $`\delta ^0`$ discussed in section 3 is violated. The hamiltonian then cannot be made hermitian, and the roots of the dispersion relation may be complex.

In discussions of causality, it is advantageous to define the velocity of a particle at arbitrary 3-momentum. However, the definition of the quantum velocity operator is nontrivial even for the Lorentz- and CPT-invariant case and becomes involved when these symmetries are violated . One useful concept is the group velocity, which can be defined for a monochromatic wave in terms of the dispersion relation by $`\stackrel{}{v}_g=E/\stackrel{}{p}`$, as usual. It can be shown that the flow velocities of the conserved momentum and the conserved charge for one-particle states agree with the group velocity. Also, explicit checks in special cases suggest that $`d\stackrel{}{x}/dt=\stackrel{}{v}_g`$ in relativistic quantum mechanics, and that the maximal group velocity attainable has magnitude equal to the maximal signal speed obtained from $`S(z)`$.

The group velocity can be used to establish the scale $`\stackrel{~}{M}`$ of microcausality violation. Setting the group velocity to 1 and solving for the magnitude $`|\stackrel{}{p}|`$ of the 3-momentum determines the scale $`\stackrel{~}{M}`$ through $`\stackrel{~}{M}=|\stackrel{}{p}|`$. For example, consider the theory (1) with only the term $`e_\mu `$ nonzero . Suppose $`e_\mu `$ is timelike, and take $`\stackrel{}{e}=0`$ in the chosen concordant frame. Then, assuming the maximal expected Lorentz violation $`e_0𝒪(m/M_P)`$ following the discussion in section 2, the scale $`\stackrel{~}{M}`$ of microcausality violation is obtained as $`\stackrel{~}{M}\text{ }>𝒪(M_P)`$. Thus, the $`e_\mu `$ model violates microcausality at the scale $`M_P`$.

Intuition about the connection between hermiticity of the hamiltonian $`H`$ and microcausality can also be obtained from the theory involving only $`e_\mu `$. In this case, the nonzero entries of the matrix $`\gamma ^0\mathrm{\Gamma }^0`$ in the Pauli-Dirac representation consist only of diagonal entries $`1\pm e_0`$. For $`|e_0|<1`$, the spectrum of $`\gamma ^0\mathrm{\Gamma }^0`$ is therefore positive, and both a suitable matrix $`A`$ and a hermitian hamiltonian $`H`$ exist. However, when $`|e_0|>1`$ the spectrum of $`\gamma ^0\mathrm{\Gamma }^0`$ includes two negative eigenvalues, and neither $`A`$ nor a hermitian $`H`$ exists. In the dispersion relation, the associated difficulty is that for $`|e_0|>1`$ it is always possible to find an observer frame in which the roots become complex.

Intermediate-scale physics. The above results indicate that stability and causality violations emerge at a scale $`𝒪(M_P)`$. However, this conclusion may fail for the special case of theories of the form (1) with a nonzero coefficient $`c_{\mu \nu }`$ . The point is that field operators with closely related derivative and spinor structures are involved for both the usual Dirac kinetic term and the term with coefficient $`c_{\mu \nu }`$, which means the latter behaves in many respects as a first-order correction to a zeroth-order result. This feature is unique to the $`c_{\mu \nu }`$ term.

To illustrate this point with a definite example, consider the special case of the lagrangian (1) with only the coefficient $`c_{00}`$ nonzero in a concordant frame, and suppose in accordance with the discussion in section 2 that $`c_{00}𝒪(m/M_P)`$. The dispersion relation for this model in an arbitrary frame is

$$(\eta _{\alpha \mu }+c_{\alpha \mu })(\eta _\nu ^\alpha +c_\nu ^\alpha )\lambda ^\mu \lambda ^\nu m^2=0.$$
(9)
For the case $`c_{00}>0`$ it can then be shown that spacelike 4-momenta occur at a scale $`\stackrel{~}{M}\text{ }>𝒪(\sqrt{mM_P})`$, and so instabilities occur at energies well below the scale $`M_P`$ of the underlying theory in this case. If instead $`c_{00}<0`$, then it can be shown that at the same scale microcausality violations arise instead: the integration in (8) can be performed analytically, revealing that the anticommutator function $`S(z)`$ can be nonzero outside the region defined by $`z^0<(1+c_{00})|\stackrel{}{z}|`$ and that signal propagation could therefore occur with maximal speed $`1/(1+c_{00})>1`$.

These results concerning intermediate scales are of interest because energies comparable to the order of $`\sqrt{mM_P}`$ in the concordant frame are exhibited by certain physical phenomena. For instance, it has been suggested that effects from $`c_{00}`$-type terms might be responsible for the apparent excess of cosmic rays in the region of $`10^{19}`$ GeV . The above analysis suggests that these effects can be traced to stability or causality violations, which surely must be absent in a satisfactory underlying theory. It therefore seems plausible that the effective dispersion relation involving the coefficients $`c_{\mu \nu }`$ is modified already at these scales, perhaps along the lines described in the next section, but in any case in a way that preserves stability and causality. A corresponding modification of the predictions for cosmic rays and other phenomena at the scale $`\sqrt{mM_P}`$ would then be likely.

5. PLANCK-SCALE EFFECTS

The results described in section 4 indicate that problems with stability and causality in the theory (1) arise primarily for Planck-scale 4-momenta in a concordant frame or for observers undergoing a Planck boost relative to this frame. Although perhaps strictly unnecessary from the phenomenological viewpoint of current laboratory physics, it would be of interest to establish a framework for Lorentz and CPT violation in which both stability and microcausality hold.

A natural question is whether spontaneous Lorentz and CPT breaking suffices to avoid the issues with stability and causality. Since this type of breaking could occur in a theory with a Lorentz-invariant lagrangian and hence with Lorentz-covariant dynamics, it is likely to avoid at least some of the problems faced by theories with explicit Lorentz and CPT violation. For example, one important advantage of spontaneous Lorentz violation is the natural occurrence of observer Lorentz invariance, which eliminates the coordinate dependence and related problems faced by theories with explicit violation. However, spontaneous Lorentz violation manifests itself physically because the Fock-space states are constructed on a noninvariant vacuum, whereas stability and causality in a relativistic theory depend partly on the existence of a Lorentz-invariant vacuum. It is therefore to be expected that, despite the advantages of spontaneous Lorentz violation, some difficulties with stability and causality remain.

This expectation can be directly confirmed by studying the fermion sector of quantum field theories with spontaneous Lorentz violation . The key point is that the lagrangian (1) includes by construction the most general terms quadratic in fermion fields that appear in a renormalizable theory. This means that implementing spontaneous Lorentz and CPT violation in any conventional fermion field theory must result in free-fermion Fock-space states with dispersion relations described by Eq. (5) or a restriction of it. If indeed all possible dispersion relations have either stability or causality violations at some large scale, then no fermion lagrangian with spontaneous Lorentz and CPT violation can have a completely satisfactory perturbative Hilbert space in conventional quantum field theory. Maintaining stability and causality would therefore require an additional ingredient beyond conventional quantum field theory, in accordance with the notion that Lorentz and CPT violation is a unique potential signal for Planck-scale physics.

The above discussion suggests that a theory with a quadratic lagrangian that maintains both stability and causality would need to include terms beyond the ones in Eq. (1). In the low-energy limit of an underlying realistic theory at the Planck scale with spontaneous Lorentz violation, any such terms would emerge as higher-dimensional nonrenormalizable operators that must be included in the standard-model extension at energies determined by the Planck scale. The structure of the dispersion relation would correspondingly change. In a concordant frame, it would need to remain of the form (5) for small 3-momenta but would avoid spacelike 4-momenta and group velocities exceeding 1 for large 3-momenta. In fact, it can be shown by explicit construction that appropriate modifications of the dispersion relation can satisfy both the stability and causality requirements . It suffices to introduce a suitable factor suppressing the coefficients for Lorentz and CPT violation only at large 3-momenta. Since the notion of large 3-momenta is frame dependent, the suppression factor itself must be frame-dependent and hence must involve Lorentz- and CPT-violating coefficients.

As an example, consider the dispersion relation (5) in the special case with only $`c_{00}`$ nonzero and negative in a concordant frame. In an arbitrary frame, this dispersion relation has the form (9). To minimize complications arising from the small size of the coefficients for Lorentz and CPT violation, let the mass and the value of the Lorentz-violating coefficients be of order 1 in appropriate units. If each factor of $`c_{00}`$ is combined with an exponential factor $`\mathrm{exp}(c_{00}\lambda _0^2)`$, then in an arbitrary frame the dispersion relation (9) becomes

$$(\eta _{\alpha \mu }+c_{\alpha \mu }\mathrm{exp}(c_{\beta \gamma }\lambda ^\beta \lambda ^\gamma ))(\eta _\nu ^\alpha +c_\nu ^\alpha \mathrm{exp}(c_{\beta \gamma }\lambda ^\beta \lambda ^\gamma ))\lambda ^\mu \lambda ^\nu m^2=0.$$
(10)
The presence of the exponential factors eliminates the violations of microcausality that occurred at large $`\lambda _\mu `$ in Eq. (9). The group velocity now lies below 1 for all $`\stackrel{}{\lambda }`$. It can also be shown that no stability problems are introduced .

It would evidently be interesting to identify theories in which dispersion relations of this type naturally arise. If transcendental functions of the momenta are indeed necessary to overcome the polynomial Lorentz-violating behavior in Eq. (5), a suitable lagrangian must incorporate derivative couplings of arbitrary order. It then follows that spontaneous Lorentz and CPT violation in a nonlocal theory can naturally provide the required structure for stability and causality at all scales.

The emergence of nonlocality as an important ingredient is noteworthy in part because string theories are nonlocal objects. Moreover, calculations with string field theory provided the original motivation for identifying spontaneous Lorentz and CPT violation as a potential Planck-scale signal  and for the development of the standard-model extension as the relevant low-energy limit . In fact, it can be shown that the structure of the field theory for the open bosonic string is compatible with dispersion relations of the desired type . Thus, suppose in this string theory there exist nonzero Lorentz- and CPT-violating expectation values of tensor fields resulting from spontaneous symmetry breaking. Then, for example, the dispersion relation for the scalar tachyon mode contains a piece closely related to Eq. (9), but it includes also nonlocal terms of the type needed to maintain stability and causality. Although the bosonic string is merely a toy model in this context, the structural features of interest are generic to other string theories, including ones with fermions. This provides support for the existence of a stable and causal realistic fundamental theory exhibiting spontaneous Lorentz violation.

6. ACKNOWLEDGMENTS

This work is supported in part by the United States Department of Energy under grant number DE-FG02-91ER40661.

7. REFERENCES


format: text

text:
# References

Spontaneously broken $`\lambda \mathrm{\Phi }^4`$ theories have been used to fix the ground state in many quantum field theoretical models, including the Standard Model of electroweak interactions. Traditionally, with the notable exception of the Coleman-Weinberg  paper, the symmetry breaking mechanism has been searched into a double-well classical potential with perturbative loop corrections. At the same time, in the absence of the Goldstone phenomenon, i.e. for a one-component theory, the particle content of the broken phase is represented as a single massive field, the Higgs boson. In this picture, the lowest excitations of the theory should have an energy spectrum of the form $`\stackrel{~}{E}(𝐩)=\sqrt{𝐩^2+M_h^2}`$ so that the ‘Higgs mass’ $`M_h`$ coincides with $`\stackrel{~}{E}(0)`$, the energy-gap of the broken phase.

A possible objection to the above simple description can arise after having tried to represent spontaneous symmetry breaking as a real ‘condensation’ phenomenon . Although the nature of the elementary condensed quanta is not precisely known, it is conceivable that, beyond the simplest approximation where the ‘Higgs condensate’ is treated as a classical c-number field, there may be collective effects that can change qualitatively the energy spectrum in the long-wavelength region. As an example, let us consider Landau’s quasi-particle picture. This has been proved to be very useful to describe the elementary excitations for a large variety of many-particle systems. However, there are cases where the leading term in the energy spectrum is not proportional to $`𝐩^2`$ when $`𝐩0`$. In these situations, defining an effective quasiparticle mass as for instance (‘NR’= Non-Relativistic)

$$\frac{1}{2m_{\mathrm{eff}}}=\underset{𝐩0}{lim}\frac{E_{\mathrm{NR}}(𝐩)}{𝐩^2}$$
(1)
is misleading. For instance, by using Eq.(1) in a system that has a phonon excitation branch $`|𝐩|`$ for $`𝐩0`$ we would find an ‘effective mass’ that becomes smaller and smaller in the limit of a vanishing 3-momentum. The same may occur in the broken phase of $`\lambda \mathrm{\Phi }^4`$ theories where the validity of the identification $`M_h=\stackrel{~}{E}(0)`$ depends on the form of the energy spectrum for $`𝐩0`$.

The possibility that the Higgs mass $`M_h`$ differs non-trivially from the energy-gap of the broken phase has been objectively addressed  with lattice simulations. In this case one can precisely measure the exponential decay of the connected correlator at various values of $`|𝐩|`$ and determine the energy spectrum of the cutoff theory $`\stackrel{~}{E}(𝐩)`$ by comparing with (the lattice version of) $`\sqrt{𝐩^2+M_h^2}`$.

To exclude possible uninteresting effects, one should preliminarly perform the same analysis in the symmetric phase and compare the corresponding measured energy spectrum $`E(𝐩)`$ with the form $`\sqrt{𝐩^2+m^2}`$. In the symmetric phase the lattice data  give $`E(0)=m`$ to very high accuracy as expected. However, in the broken phase, $`\stackrel{~}{E}^2(𝐩)𝐩^2`$ turns out to depend on $`|𝐩|`$ when $`𝐩0`$ and therefore the attempt to extract $`M_h`$ from the low-momentum data becomes problematic. If, on the other hand, $`M_h`$ is consistently extracted from those higher-momentum data where $`\stackrel{~}{E}^2(𝐩)𝐩^2`$ does not depend on $`|𝐩|`$, then one finds $`\stackrel{~}{E}(0)<M_h`$ with a discrepancy between the two values that seems to increase when taking the continuum limit.

Moreover, new data  show that, for the same lattice action, by increasing the lattice size one finds smaller and smaller values of the energy-gap $`\stackrel{~}{E}(0)`$. Namely, by using the same lattice parameters that on a $`20^4`$ lattice give  $`\stackrel{~}{E}(0)=0.3912\pm 0.0012`$, one finds  $`\stackrel{~}{E}(0)=0.3791\pm 0.0035`$ on a $`24^4`$ lattice, $`\stackrel{~}{E}(0)=0.344\pm 0.008`$ on a $`32^4`$ lattice and $`\stackrel{~}{E}(0)=0.298\pm 0.015`$ on a $`40^4`$ lattice. Therefore, differently from $`M_h`$ which, being extracted from the higher-momentum part of the energy spectrum, shows no dependence on the lattice volume (see Table 2 and Fig.8 of ), the energy-gap in the broken phase is an infrared-sensitive quantity that become smaller and smaller by increasing the lattice size and may even vanish in the infinite-volume limit.

An indication in this sense has been obtained in ref. by studying the $`p0`$ limit of the propagator $`G(p)`$ after re-summing the infinite series of the zero-momentum tadpole graphs in a given background field. Indeed, the tadpole subgraphs are attached to the other parts of the diagrams through zero-momentum propagators and can be considered a manifestation of the quantum nature of the scalar condensate. In this case, besides the usual massive solution $`G^1(0)=M_h^2`$, one finds gap-less solutions $`G^1(0)=0`$ that would not exist otherwise.

In this Letter, we shall provide another argument in favour of the existence of such gap-less modes. Our discussion is based on the results obtained by Ritschel  for the effective potential that we shall first briefly review.

There are two basically different definitions of the effective potential. A first definition is $`V_{\mathrm{eff}}(\varphi )V_{\mathrm{LT}}(\varphi )`$, i.e. the Legendre transform (‘LT’) of the generating functional for connected Green’s function. In this way $`V_{\mathrm{LT}}(\varphi )`$ is rigorously convex downward. For this reason, it is not the same thing as the usual non-convex (‘NC’) effective potential $`V_{\mathrm{eff}}(\varphi )V_{\mathrm{NC}}(\varphi )`$ that is found in the ordinary loop expansion. Moreover, in the presence of spontaneous symmetry breaking, $`V_{\mathrm{LT}}(\varphi )`$ is not an infinitely differentiable function of $`\varphi `$ , differently from $`V_{\mathrm{NC}}(\varphi )`$. As shown in ref., the difference between $`V_{\mathrm{LT}}(\varphi )`$ and $`V_{\mathrm{NC}}(\varphi )`$ amounts to include the quantum effects of the zero-momentum mode that cannot be treated as a purely classical background but requires one more functional integration in field space.

In the following, we shall assume that $`V_{\mathrm{NC}}(\varphi )`$ has just a pair $`\pm v`$ of degenerate absolute minima (the generalization to the more complex situation of several competing minima can be done by using Ritschel’s formulas ). In addition, we shall assume that $`\varphi =\pm v`$ define the correct normalization of the background field such that the Higgs mass is defined by the quadratic shape of $`V_{\mathrm{NC}}(\varphi )`$ at the minima, namely

$$\frac{d^2V_{\mathrm{NC}}}{d\varphi ^2}|_{\varphi =\pm v}M_h^2$$
(2)
We shall now use Ritschel’s results  for a space-time constant source $`J`$ where, after integrating out all non-zero quantum modes, the generating functional is given by

$$Z(J)=_{\mathrm{}}^+\mathrm{}𝑑\varphi \mathrm{exp}[\mathrm{\Omega }(V_{\mathrm{NC}}(\varphi )J\varphi )]$$
(3)
In Eq.(3) $`\mathrm{\Omega }`$ denotes the four-dimensional space-time volume and we can define an associated density $`w(J)`$ as

$$\mathrm{ln}\frac{Z(J)}{Z(0)}\mathrm{\Omega }w(J)$$
(4)
In the saddle-point approximation, valid for $`\mathrm{\Omega }\mathrm{}`$, we get

$$w(J)=\frac{J^2}{2M_h^2}+\frac{\mathrm{ln}\mathrm{cosh}(\mathrm{\Omega }Jv)}{\mathrm{\Omega }}$$
(5)
and

$$\phi =\frac{dw}{dJ}=\frac{J}{M_h^2}+v\mathrm{tanh}(\mathrm{\Omega }Jv)$$
(6)
$$G_J(0)=\frac{d\phi }{dJ}=\frac{1}{M_h^2}+\frac{\mathrm{\Omega }v^2}{\mathrm{cosh}^2(\mathrm{\Omega }Jv)}$$
(7)
Notice that only retaining the full $`J`$dependence in Eq.(5) one can fulfill the basic symmetry property

$$\phi (J)=\phi (J)$$
(8)
To determine the zero-momentum propagator in a given background $`\phi `$, we should now invert $`J`$ as a function of $`\phi `$ from Eq.(6) and replace it in (7). However, being interested in the limit $`J0`$ it is easier to look for the possible limiting behaviours of (7).

Since both $`J`$ and $`\mathrm{\Omega }`$ are dimensionful quantities, it is convenient to introduce dimensionless variables

$$x\mathrm{\Omega }Jv$$
(9)
and

$$y\mathrm{\Omega }v^2M_h^2$$
(10)
so that Eqs.(6) and (7) become

$$\phi =v[\frac{x}{y}+\mathrm{tanh}(x)]$$
(11)
and

$$G_J(0)=\frac{1}{M_h^2}[1+\frac{y}{\mathrm{cosh}^2(x)}]$$
(12)
Therefore, the two limits $`\mathrm{\Omega }\mathrm{}`$ and $`J\pm 0`$ correspond to various paths in the two-dimensional space $`(x,y)`$. The former gives simply $`y\mathrm{}`$. The latter, on the other hand, is equivalent to $`\frac{x}{y}\pm 0`$ since

$$\frac{J}{M_h^2v}=\frac{x}{y}$$
(13)
with many alternative possibilities. If we require a non-zero limit of $`\phi `$ this amounts to an asymptotic non-zero value of $`x`$. If this value is finite, say $`x=x_o`$ we get asymptotically

$$\phi v\mathrm{tanh}(x_o)$$
(14)
and

$$G_J(0)\frac{y}{M_h^2\mathrm{cosh}^2(x_o)}\mathrm{}$$
(15)
implying the existence of massless modes for every value of $`\phi `$. On the other hand, for $`x\pm \mathrm{}`$ we obtain

$$\phi \pm v$$
(16)
and in this case $`G_J(0)`$ tend to $`\frac{1}{M_h^2}`$ or to $`+\mathrm{}`$ depending on whether $`y`$ diverges slower or faster than $`\mathrm{cosh}^2(x)`$.

The above results admit a simple geometrical interpretation in terms of the shape of the effective potential $`V_{\mathrm{LT}}(\phi )`$. After obtaining $`J`$ as a function of $`\phi `$ from Eq.(6), the inverse zero-momentum propagator in a given background $`\phi `$ is related to the second-derivative of the Legendre-transformed effective potential, namely

$$G_\phi ^1(0)=\frac{dJ}{d\phi }=\frac{d^2V_{\mathrm{LT}}}{d\phi ^2}$$
(17)
In this case, Eqs.(14) and (15) require a vanishing result from Eq.(17) when $`v<\phi <v`$. This is precisely what happens since the Legendre-transformed effective potential becomes flat in the region enclosed by the absolute minima of the non-convex effective potential when $`\mathrm{\Omega }\mathrm{}`$. This is the usual ‘Maxwell construction’ where $`V_{\mathrm{LT}}(\phi )=V_{\mathrm{NC}}(\pm v)`$, for $`v\phi v`$, and $`V_{\mathrm{LT}}(\phi )=V_{\mathrm{NC}}(\phi )`$ for $`\phi ^2>v^2`$.

Notice, however, that the limit of (17) for $`\phi \pm v`$ is different from (2). In fact, identifying the inverse propagators in Eqs. (2) and (17) amounts to a much stronger assumption: the derivative in Eq.(17) has to be a left- (or right-) derivative depending on whether we consider the point $`\phi =v`$ ( or $`\phi =+v`$). However, this is just a prescription since derivatives depend on the chosen path unless one deals with infinitely differentiable functions.

Therefore, in general, Eq.(17) leads to multiple solutions for the inverse propagator at the absolute minima $`\pm v`$. Indeed, one can define an exterior derivative for which $`G_{\mathrm{ext}}^1(0)=M_h^2`$ but one also finds $`G_{\mathrm{int}}^1(0)=0`$, as when approaching the points $`\pm v`$ from the internal region where the Legendre-transformed potential becomes flat for $`\mathrm{\Omega }\mathrm{}`$. These two different alternatives correspond to the various limits $`y\mathrm{}`$ and $`x\pm \mathrm{}`$ in Eq.(12) such that $`\frac{y}{\mathrm{cosh}^2(x)}`$ tends to zero or infinity.

Now, although determining the finite-momentum propagator requires to study the response to a space-time dependent source, our results allow to draw some definite conclusions. In the broken phase, i.e. for all values of $`\phi `$ that remain non-vanishing when $`J\pm 0`$, there are solutions with $`G_\phi ^1(0)=0`$. Therefore, there will always be solutions $`G_\phi ^1(p)`$ that vanish when $`p_\mu 0`$ implying the existence of gap-less modes whose energy also vanishes when $`𝐩0`$. We can express the required relations for such modes in terms of unknown slope parameters $`\eta `$

$$\underset{𝐩0}{lim}\stackrel{~}{E}^2(𝐩)=\eta 𝐩^2$$
(18)
These describe long-wavelength collective excitations and are a direct consequence of the quantum nature of the ‘Higgs condensate’.

Quite independently of the presence of massive modes, the massless modes dominate the propagation over large distances. In the spontaneously broken phase they are clearly visible in the lattice data of ref. where the energy-gap $`\stackrel{~}{E}(0)`$ is found to become smaller and smaller by increasing the lattice size. As such, $`\stackrel{~}{E}(0)`$ cannot represent the operative definition of the Higgs mass $`M_h`$. This has to be extracted from the data at larger $`|𝐩|`$ that are well reproduced by the single-particle form $`\sqrt{𝐩^2+\mathrm{const}}`$ after checking that the numerical value of the constant under square root does not depend on the lattice size . As mentioned at the beginning, insisting in the identification $`\stackrel{~}{E}(0)=M_h`$ would represent the relativistic analogue of applying Landau’s definition of a quasi-particle mass in a system that has a phonon excitation branch for $`𝐩0`$.

We conclude remarking that the peculiar infrared behaviour we have pointed out does not depend at any stage on the existence of a continuous symmetry of the classical potential. As such, there should be no differences in a spontaneously broken O(N) theory. Beyond the approximation where the ‘Higgs condensate’ is treated as a classical c-number field, one has to perform one more integration over the zero-momentum mode of the condensed $`\sigma `$field. Therefore, one finds massless solutions by computing the inverse propagator of the $`\sigma `$field through Eq.(17) . In this sense, the existence of gap-less modes of the singlet Higgs field does not depend on the number of field components.


text:
# Are randomly grown graphs really random?

## I Introduction

Many networks grow over time. New pages and links are added to the World Wide Web every day, while networks like the power grid, the Internet backbone, and social networks change on slower time-scales. Even naturally occurring networks such as food webs and biochemical networks evolve.

In the last few years, physicists, mathematicians, and computer scientists have begun to explore the structural implications of network growth, using techniques from statistical mechanics, graph theory, and computer simulation . Much of this research has been stimulated by recent discoveries about the structure of the World Wide Web, metabolic networks, collaboration networks, the Internet, food webs, and other complex networks .

Among the many properties of these networks that have been studied, one that has assumed particular importance is the degree distribution. The degree of a vertex in a network is the number of other vertices to which it is connected. Many real-world networks are found to have highly skewed degree distributions, such that most vertices have only a small number of connections to others, but there are a few, like Yahoo and CNN in the Web, or ATP and carbon dioxide in biochemical reaction networks, which are very highly connected. If we define $`p_k`$ to be the probability that a randomly chosen vertex has $`k`$ neighbors, it turns out that $`p_k`$ often has either a power-law tail as a function of $`k`$ (indicating that there is no characteristic scale for the degree), or a power-law tail truncated by an exponential cutoff . These distributions are quite different from the single-scale Poisson distribution seen in traditional random graph models of networks .

One theoretical challenge has been to explain the origin of these observed degree distributions. Barabási and co-workers  have emphasized the key role played by network growth. They showed that a power-law degree distribution emerges naturally from a stochastic growth process in which new vertices link to existing ones with a probability proportional to the degree of the target vertex. More refined variants of this preferential attachment process allow for aging of vertices, rewiring of edges, and nonlinear attachment probability, with power laws or truncated power laws emerging for a wide range of assumptions . Kumar et al.  have concurrently proposed a model in which a local copying process for edges leads to a type of preferential attachment phenomenon as well.

As in these studies, we consider the role of system growth on network structure. However, our purpose is somewhat different. Rather than seeking to explain an observed feature of real-world networks, such as the degree distribution, we focus on a minimal model of network growth and compare its properties to those of the familiar random graph. We do not claim that our model is an accurate reflection of any particular real-world system, but we find that studying a model that exhibits network growth in the absence of other complicating features leads to several useful insights. In addition, the model turns out to have some interesting mathematical properties, as we will show.

Among other things, we solve for the distribution of the sizes of components (connected sets of vertices), a distribution that has not been studied in previous growth models, largely because most of them produce only one huge, connected component. We find that the model exhibits a phase transition at which a giant component forms—a component whose size scales linearly with system size. In this respect our networks resemble traditional random graphs , but they differ from random graphs in many other ways. For example, the mean component size is different both quantitatively and also qualitatively, having no divergence at the phase transition. The position of the phase transition is different as well, and the transition itself appears to be infinite order rather than second order. There are thus a number of features, both local and global, by which the grown graph can be distinguished from a static one.

In a certain sense, therefore, it seems that a randomly grown network is not really random.

## II The model

Our model is very simple. At each time step, a new vertex is added. Then, with probability $`\delta `$, two vertices are chosen uniformly at random and joined by an undirected edge. Our goal is to understand the statistical properties of the network in the limit of large time $`t`$.

This model differs from preferential attachment models in two important ways. First, new edges are introduced between randomly chosen pairs of vertices, with no preference given to high degree vertices. Second, new vertices do not necessarily attach to a pre-existing vertex when they enter the network. In other words, there is no guarantee that a new vertex will have an edge emanating from it. As a result the graphs generated by our model usually contain isolated vertices, along with components of various sizes, whereas the preferential attachment models typically generate graphs in which all vertices are connected in a single component.

## III Degree distribution

We begin by calculating the distribution of vertex degrees in our model. For concreteness, we choose an initial condition for the graph in which there is a single isolated vertex and no edges, although the asymptotic behavior at long times does not depend on this initial condition.

At time $`t`$ there will be $`t`$ vertices and on average $`\delta t`$ edges. Let $`d_k(t)`$ be the expected number of vertices with degree $`k`$ at time $`t`$. The number of isolated vertices, $`d_0(t)`$, will increase by one at each time step, but decrease on average by $`2\delta d_0(t)/t`$, the probability that a degree zero vertex is randomly chosen as one of the ends of a new edge. Thus

$$d_0(t+1)=d_0(t)+12\delta \frac{d_0(t)}{t}.$$
(1)
Similarly, the expected number of degree $`k`$ vertices ($`k>0`$) will increase on average by an amount proportional to the probability that a degree $`k1`$ vertex is chosen for attachment by a new edge, and decrease by an amount proportional to the probability that a degree $`k`$ vertex is chosen. This gives

$$d_k(t+1)=d_k(t)+2\delta \frac{d_{k1}(t)}{t}2\delta \frac{d_k(t)}{t}.$$
(2)
Note that these equations neglect the possibility that an edge links a vertex to itself. This means the equations are only approximate at short times, but they become exact in the limit $`t\mathrm{}`$ because the probability that any vertex is chosen twice decreases like $`t^2`$.

For large $`t`$, numerical simulations show that solutions of these equations grow linearly in time: $`d_k(t)p_kt`$. Seeking solutions of this form, we find that $`p_0=1/(1+2\delta )`$, and $`p_k=(2\delta /(1+2\delta ))^kp_0`$ for $`k>0`$. Thus, in general, the probability of a randomly chosen vertex having degree $`k`$ is

$$p_k=\frac{(2\delta )^k}{(1+2\delta )^{k+1}}.$$
(3)
In other words, the randomly grown network has an exponential degree distribution. This result will become important shortly.

## IV Critical behavior

In this section we establish that the grown graph displays a phase transition for finite $`\delta `$ at which a giant component forms, and study the critical behavior of the system in the vicinity of this transition.

### A Size of the giant component

Fig. 1 shows the average size $`S`$ of the largest component in simulations of our model for a range of values of the parameter $`\delta `$, as a fraction of the total system size. From the figure, it appears that a giant component forms somewhere between $`\delta =0.1`$ and $`\delta =0.2`$, although no discontinuity is apparent in $`S(\delta )`$ or in its derivative. The smoothness of this transition sets the growing graph apart from random graphs, for which there is known to be a discontinuity in the first derivative of the giant component size at the transition.

To address the difference between static and growing graphs analytically, let $`N_k(t)`$ be the expected number of components of size $`k`$. At each time step, one isolated vertex (i.e., a component of size one) is added to the graph. At the same time, $`2\delta N_1(t)/t`$ vertices will on average be chosen for attachment and thereby leave the set of isolated vertices. Thus $`N_1(t)`$ obeys

$$N_1(t+1)=N_1(t)+12\delta \frac{N_1(t)}{t}.$$
(4)
Components of size $`k>1`$ are gained when vertices belonging to separate components whose size sums to $`k`$ are connected by a new edge. Components of size $`k>1`$ are lost when a vertex within a $`k`$-sized component is chosen for attachment. Thus the number of components of size $`k>1`$ satisfies

$`N_k(t+1)`$ $`=`$ $`N_k(t)+\delta {\displaystyle \underset{j=1}{\overset{k1}{}}}{\displaystyle \frac{jN_j(t)}{t}}{\displaystyle \frac{(kj)N_{kj}(t)}{t}}`$ (6)
$`2\delta {\displaystyle \frac{kN_k(t)}{t}}.`$
As with Eqs. (1) and (2) for the degree distribution, these equations are approximate for small system sizes because we have neglected the possibility that both ends of an edge fall within the same component. This probability tends to zero as system size becomes large, and hence the equations become exact in the limit $`t\mathrm{}`$. Equivalently, there is a negligible probability of closed loops within any component of fixed size $`k`$, as $`t\mathrm{}`$. Of course, there can be closed loops in the giant component, if one exists. Thus, Eqs. (4) and (6) hold only for the finite components in the graph, a fact which we exploit below.

Seeking solutions to Eqs. (4) and (6) of the form $`N_k(t)=a_kt`$, where $`a_k`$ is the steady-state solution of the component size distribution, we find that

$`a_1`$ $`=`$ $`{\displaystyle \frac{1}{1+2\delta }}`$ (7)
$`a_k`$ $`=`$ $`{\displaystyle \frac{\delta }{1+2k\delta }}{\displaystyle \underset{j=1}{\overset{k1}{}}}j(kj)a_ja_{kj}.`$ (8)
For any given $`k`$, the coefficient $`a_k`$ can be calculated from these equations by explicit iteration. We however will take a different approach here and derive closed-form results by defining a generating function $`g(x)`$ for the distribution of component sizes:

$$g(x)=\underset{k=1}{\overset{\mathrm{}}{}}b_kx^k,$$
(9)
where

$$b_k=ka_k.$$
(10)
The coefficient $`b_k`$ has a simple interpretation: it is the probability that a randomly chosen vertex belongs to a finite component containing exactly $`k`$ vertices.

If we multiply both sides of Eqs. (7) and (8) by $`kx^k`$ and sum over $`k`$, we find that $`g(x)`$ satisfies the differential equation

$$g=2\delta xg^{}+2\delta xgg^{}+x,$$
(11)
where $`g^{}=\mathrm{d}g/\mathrm{d}x`$. Rearranging for $`g^{}`$ then yields

$$g^{}=\frac{1}{2\delta }\left[\frac{1g/x}{1g}\right].$$
(12)
The generating function $`g(x)`$ provides a convenient way to determine the size $`S`$ of the giant component. We observe that $`g(1)=_{k=1}^{\mathrm{}}b_k`$, and hence that $`g(1)`$ is the probability that a randomly chosen vertex will belong to some component of finite size (since, as we mentioned above, the quantities $`N_k`$ and hence also $`b_k`$ represent only the finite-sized components). When no giant component exists, this probability is exactly 1, but if there is a giant component, then $`g(1)<1`$ and the size of the giant component is

$`S=1g(1).`$ (13)
In the absence of an analytic solution for Eq. (12) we evaluate $`S`$ numerically by integrating (12) using the initial condition $`(x,g(x))=(x_0,x_0/(1+2\delta ))`$ for small $`x_0`$. (We find that $`x_0=10^6`$ gives sufficient accuracy.) The resulting value of $`S`$ is shown as a solid line in Fig. 2, and is in good agreement with the data from the direct simulations of the model (circles), suggesting, among other things, that it was a reasonable approximation to neglect closed loops in finite-sized components, as we claimed above.

### B Comparison with a static random graph

We now compare our results for the grown network with the properties of an ordinary static random graph, in which edges are added to a pre-existing complete set of vertices and no new vertices are ever added. The standard example of such a static graph is the so-called $`G_{n,p}`$ model of Erdős and Rényi . This model however does not provide an ideal benchmark, since the degree distribution for $`G_{n,p}`$ is Poisson whereas the distribution for our networks is exponential, as we showed in Section III. Fortunately, it is possible to construct a random graph that has an exponential degree distribution (or any other distribution we desire) using the construction given by Molloy and Reed , which works as follows.

1. Create a set of $`N`$ vertices, indexed by $`i=1,2,\mathrm{}N`$, whose degree $`k_i`$ is assigned from the distribution of interest.
2. Form a list $`L`$ that contains $`k_i`$ distinct copies of each vertex $`i`$.
3. Choose a random matching of pairs of elements of $`L`$ to create an edge list.

As with the model of Erdős and Rényi, this model exhibits a distribution of component sizes and a phase transition at which a giant component of size $`O(N)`$ appears . In Fig. 2 (squares) we show numerical results for the size of this giant component for a static random graph with degree distribution identical to that of our grown graph, i.e., conforming to Eq. (3). The size of the giant component can also be calculated exactly in the limit of large graph size using results due to Molloy and Reed , or equivalently using the generating function formalism of Newman et al. . The result is

$$S_{\text{static}}=\{\begin{array}{cc}0,\hfill & \delta \frac{1}{4}\hfill \\ 11/(\delta +\sqrt{\delta ^2+2\delta }),\hfill & \delta >\frac{1}{4},\hfill \end{array}$$
(14)
which is shown as a solid line in Fig. 2.

Figure 2 shows that there is a marked discrepancy between the size of the giant component in the static and grown cases. In the following sections we show analytically that this is indeed the case by locating critical values of $`\delta `$ at which the giant components form.

### C Average component size and position of the phase transition

For the static graph with the same exponential degree distribution as our grown graph, Eq. (14) shows that the size $`S_{\text{static}}`$ of the giant component tends to zero continuously and vanishes at $`\delta _c=\frac{1}{4}`$. For the grown model, we do not have an analogous closed-form result for $`S(\delta )`$. However, we can still find the value of $`\delta _c`$ by considering the average size $`s`$ of the finite components, which is given in terms of the generating function $`g(x)`$ by

$$s=\frac{g^{}(1)}{g(1)}.$$
(15)
To locate the transition, we examine the behavior of $`g^{}(1)`$, using Eq. (12).

For values of $`\delta `$ where the giant component exists, we have $`g(1)1`$ and, setting $`x=1`$ in Eq. (12), we find that

$$g^{}(1)=\frac{1}{2\delta },\text{when }g(1)1.$$
(16)
This equation holds for all $`\delta >\delta _c`$, where $`\delta _c`$ still remains to be determined. Conversely, if $`\delta <\delta _c`$, the giant component does not exist and $`g(1)=1`$, in which case both the numerator and denominator of Eq. (12) approach zero as $`x1`$. Applying L’Hopital’s rule we then derive a quadratic equation for $`g^{}(1)`$, whose solution is

$$g^{}(1)=\frac{1\pm \sqrt{18\delta }}{4\delta },\text{when }g(1)=1.$$
(17)
This solution is only valid for $`0\delta \frac{1}{8}`$.

Thus for all $`\delta >\frac{1}{8}`$ we have only a single solution (16) for $`g^{}(1)`$, which necessarily means that a giant component exists. For $`\delta \frac{1}{8}`$, we have three solutions, one of which (16) implies the existence of a giant component while the other two (17) do not. Thus the phase transition, if there is one, must occur at $`\delta _c\frac{1}{8}`$.

If we make the further observation that in the limit $`\delta 0`$ all components have size 1, it is clear that the correct solution for $`g^{}(1)`$ in this limit is Eq. (17) with the negative sign. In the absence of any non-analytic behavior in the solution of Eq. (12) other than at $`\delta =\frac{1}{8}`$, we then conclude that in fact this branch is the correct solution for all $`0\delta \frac{1}{8}`$, and hence that

$$\delta _c=\frac{1}{8}.$$
(18)
This is clearly different from the $`\delta _c=\frac{1}{4}`$ of the static model, and agrees qualitatively with what we observe in Fig. 2.

In summary,

$$g^{}(1)=\{\begin{array}{cc}(1\sqrt{18\delta })/4\delta ,\hfill & \delta \frac{1}{8}\hfill \\ 1/2\delta ,\hfill & \delta >\frac{1}{8},\hfill \end{array}$$
(19)
which implies that $`g^{}(1)`$ jumps discontinuously from 2 to 4 as $`\delta `$ passes through $`\delta =\frac{1}{8}`$ and hence that the average component size $`s`$ also jumps from 2 to 4 at the transition.

In Fig. 3 we compare our analytic results for $`g^{}(1)`$ with direct simulations of the model. The predicted discontinuity is clearly visible, although, as is typical with simulations near critical points, the numerical errors are large in the region of the transition.

### D Infinite-order transition

The phase transitions of grown and static random networks differ in more than just their location. The random graph undergoes a second-order phase transition ($`S_{\text{static}}`$ is continuous but its first derivative with respect to $`\delta `$ is discontinuous at $`\delta =\frac{1}{4}`$), whereas the transition for the growing graph is of at least third order ($`S`$ and its first derivative appear continuous at $`\delta =\frac{1}{8}`$ from inspection of Fig. 1).

To investigate the order of the transition in our model, we numerically integrated Eq. (12) near $`\delta =\frac{1}{8}`$. The log-log plot in Fig. 4a suggests that the size of the giant component approaches zero faster than a power law as $`\delta `$ approaches $`\delta _c`$. In Fig. 4b, we take an additional logarithm and plot $`\mathrm{log}(\mathrm{log}(S))`$ against $`\mathrm{log}(\delta \delta _c)`$. The resulting points now appear to fall on a straight line as we approach the transition, indicating that the size of the giant component is well approximated by a function of the form

$$S(\delta )\mathrm{e}^{\alpha (\delta \delta _c)^\beta }\text{as }\delta \delta _c,$$
(20)
where the straight line in the figure implies that the leading constant is unity. The form of Eq. (20) suggests that the phase transition is in fact of infinite order, since all derivatives vanish at $`\delta _c`$. If true, this would be an interesting result. Most known phase transitions of infinite order are of the Kosterlitz–Thouless type , i.e., they arise in models that can be mapped to a two-dimensional Coulomb gas, such as the two-dimensional classical XY model or the nonlinear $`\sigma `$-model. Because there is no obvious mapping from our system to a two-dimensional one, it seems likely that the transition here is produced by another mechanism.

A least-squares fit to the data in Fig. 4 gives $`\alpha =1.132\pm 0.008`$ and $`\beta =0.499\pm 0.001`$. We conjecture that in fact $`\beta `$ is exactly equal to $`\frac{1}{2}`$, and hence that the appropriate asymptotic form for $`S`$ is $`S(\delta )\mathrm{e}^{\alpha /\sqrt{\delta \delta _c}}`$.

## V Degree correlations

The results of the previous sections indicate that the behavior of grown random graphs is distinctly different from that of static random graphs. Why should this be? What is it about a grown graph that makes the giant component form at a lower density of edges than in the corresponding static graph? The crucial difference seems to be that in the grown graph some vertices are older than others, having been added to the graph earlier, whereas in the static graph, all vertices are added at the same time. The older vertices in the grown graph have a higher probability of being connected to one another, since they co-existed earlier, and hence had the opportunity of developing connections at a time when the graph was relatively small. Thus the graph has a “core” of old vertices in which there is a higher than average density of edges. Because of this core, the giant component forms more readily than in a graph whose edges are uniformly distributed. On the other hand, as $`\delta `$ increases, the size of the giant component in the growing graph increases more slowly than in the static graph, since low-degree vertices remain connected only to one another, rather than joining the giant component.

To demonstrate the effect of the differing ages of vertices, we now examine correlations between the degrees of connected vertices in the growing graph. Since older vertices tend also to be vertices of higher degree, we can test our hypothesis about the existence of a core by determining whether vertices of high degree tend to be connected to one another more often than one would expect in a static random graph.

We define $`E_{kl}(t)`$ to be the number of edges with a vertex of degree $`k`$ at one end and a vertex of degree $`l`$ at the other, at time $`t`$. This is the discrete-time version of a quantity recently introduced by Krapivsky et al.  in the study of preferential attachment models. There are three possible processes that increase the value of $`E_{kl}`$ as our network grows: (1) a vertex of degree $`k1`$, already connected to a vertex of degree $`l`$, is chosen for attachment to third vertex of any degree; (2) the same process with $`k`$ and $`l`$ reversed; (3) two vertices with degrees $`k1`$ and $`l1`$ vertices are chosen for connection to one another. Similarly there are two possible processes that decrease $`E_{kl}`$: (1) a vertex of degree $`k`$ that is attached to a vertex of degree $`l`$ gains an additional edge; (2) the same process with $`k`$ and $`l`$ reversed. As in the derivation of the component size distribution, we are interested in the behavior of the graph only in the large system size limit, and thus we can safely neglect higher-order processes such as an edge connecting two previously connected vertices.

Given the processes described above, the difference equations governing the time evolution of $`E_{kl}`$ are:

$`E_{kl}(t+1)`$ $`=`$ $`E_{kl}(t)`$ (24)
$`+2\delta \left(p_{k1}{\displaystyle \frac{E_{k1,l}(t)}{d_{k1}(t)}}+p_{l1}{\displaystyle \frac{E_{k,l1}(t)}{d_{l1}(t)}}\right)`$
$`+2\delta p_{k1}p_{l1}`$
$`2\delta \left(p_k{\displaystyle \frac{E_{kl}(t)}{d_k(t)}}+p_l{\displaystyle \frac{E_{kl}(t)}{d_l(t)}}\right)`$
where the second and third lines correspond to the three processes above by which $`E_{kl}`$ is increased, and the fourth to the processes by which it is decreased. As before, $`p_k`$ is the probability that a randomly chosen vertex has degree $`k`$, and $`d_k`$ is the expected number of degree-$`k`$ vertices.

Note that $`E_{kl}(t)`$ satisfies $`_{kl}E_{kl}(t)=2\delta t`$, which suggests that the large-$`t`$ solution will have the form $`E_{kl}(t)=2\delta te_{k,l}`$, where $`e_{kl}`$ is asymptotically independent of time. Making this substitution and solving for $`e_{kl}`$ yields

$$e_{kl}=\frac{2\delta }{1+4\delta }(e_{k1,l}+e_{k,l1})+\frac{p_{k1}p_{l1}}{1+4\delta }.$$
(25)
To quantify the tendency for edges to connect vertices of like degree, we compute the degree correlation coefficient:

$$\rho =\frac{c}{\sigma ^2}.$$
(26)
where

$$\sigma ^2=\frac{\underset{k}{}(k\mu )^2kp_k}{_llp_l}$$
(27)
is the variance of the distribution of vertex degree at either end of a randomly chosen edge, and

$$c=\underset{kl}{}(k\mu )(l\mu )e_{kl}$$
(28)
is the covariance between vertex degrees at both ends. In these expressions

$$\mu =\frac{\underset{k}{}k^2p_k}{_kkp_k}$$
(29)
is the average degree of a vertex at the end of a randomly chosen edge.

Substituting Eqs. (3), (25) and (2729) into Eq. (26), we find

$$\rho =\frac{_{kl}[k(1+4\delta )][l(1+4\delta )]e_{kl}}{4\delta (1+2\delta )}.$$
(30)
In Fig 5 (solid line) we show this value for $`\rho `$ as a function of $`\delta `$, where the values of the quantities $`e_{kl}`$ are derived from numerical iteration of Eq. (25). On the same figure we show results for the same quantity from direct simulations of the growth model (circles), and the two calculations are clearly in good agreement.

The analogous correlation coefficient in the static graph is identically zero—the two ends of any given edge are placed independently of one another. So the positive value of $`\rho `$ in the grown graph indicates that high-degree vertices attach to other high-degree vertices more often than they would in a static random graph with the same degree distribution, and suggests that our supposition about the observed differences between grown and static graphs was in fact correct.

## VI Conclusions

We have introduced and analyzed a model of a growing network. The model is simple enough that many of its properties are exactly solvable, yet it shows a number of non-trivial behaviors. The model demonstrates that even in the absence of preferential attachment, the fact that a network is grown, rather than created as a complete entity, leaves an easily identifiable signature in the network topology.

The size of the giant component in a graph has been likened to the strongly connected component of the World Wide Web (another growing network) . In this context it is interesting to note that it takes only half as many edges to produce a giant component in the grown graph than in the corresponding static one. Put another way, the giant component in the grown graph is more robust to random edge deletion; twice as many edges would have to be removed from it to destroy its giant component. It is possible that a similar process helps large growing graphs like the Web achieve and maintain a high level of overall connectivity even for low edge densities.

We have also shown that there is a positive correlation between the degrees of connected vertices in our model, or equivalently that highly connected vertices are preferentially connected to one another. Similar correlations have been observed previously in preferential attachment models . However, our results can be interpreted in a new way—in our case the degree correlation appears to force the early emergence of the giant component, and thus alters the component size distribution in a graph that is otherwise random.

A number of interesting questions remain to be answered about the model described here. In particular, although we have an exact differential equation for the generating function of component sizes, we have no exact solution for this equation, and hence no closed form result for the distribution of component sizes. We also have at present only numerical evidence that the phase transition is of infinite order. Further work on these and other questions would help to shed light on the unusual behavior of this model.

This work was supported in part by the National Science Foundation, the Department of Defense, and the Electric Power Research Institute.


text:
# Vibrational origin of the fast relaxation processes in molecular glass-formers

## Abstract

We study the interaction of the relaxation processes with the density fluctuations by molecular dynamics simulation of a flexible molecule model for o-terphenyl (oTP) in the liquid and supercooled phases. We find evidence, besides the structural relaxation, of a secondary vibrational relaxation whose characteristic time, few ps, is slightly temperature dependent. This i) confirms the result by Monaco et al. \[Phys. Rev, E62, 7595 (2000)\] of the vibrational nature of the fast relaxation observed in Brillouin Light Scattering (BLS) experiments in oTP; and ii) poses a caveat on the interpretation of the BLS spectra of molecular systems in terms of a purely center of mass dynamics.

After the development of the Mode Coupling Theory (MCT) , aimed to give a microscopic interpretation to the slowing down of the dynamics which takes place at the liquid-to-glass transformation, different experimental and numerical studies have been devoted to test its predictions, especially through the study of the density fluctuations correlation function, or of its space Fourier transform $`F(Q,t)`$. These studies can be assigned to two broad classes, according to the value of the investigated wavevector $`Q`$. On one side the numerical techniques and the inelastic neutron scattering spectroscopies, that access the high $`Q`$ region, give a picture where the MCT predictions are basically demonstrated. On the other side the low $`Q`$ techniques as, for example, Brillouin Light Scattering (BLS), depolarized light scattering, or dielectric spectroscopy, depict a much less clear situation. For example, the recent observation of a flat background (constant loss) in the dielectric absorption spectra at few GHz , seems to contradict the MCT predictions on the same systems where the high $`Q`$ techniques confirm these predictions. A similar conflictual situation is also found in the case of the BLS experiments , in particular as far as the so called $`\beta `$-region of the MCT is concerned. This is the time region where the first decay of $`F(Q,t)`$, that could be ascribed to the dephasing of the microscopic vibrational dynamics, merge with the earliest part of the decay associated to the structural ($`\alpha `$) relaxation process. The MCT makes specific predictions on the shape of the $`F(Q,t)`$ in this region, but these predictions are not in agreement with the BLS, low $`Q`$, measurements  whereas the high $`Q`$ neutron spectroscopy  and molecular dynamics  data support the validity of the MCT.

Recently, studying the BLS spectra  of o-terphenyl (oTP), one of the prototypical fragile glass formers, some of us found evidences -besides the usual structural or $`\alpha `$ relaxation process- of a secondary relaxation, with a characteristic time $`\tau _f`$ lying in the ten picosecond time-scale and weakly temperature dependent. This process lies in the frequency region where the features associated to the $`\beta `$ region are expected to show up. By comparing the BLS spectra in the glassy and in the ordered crystalline phases, and by comparing the effect of this relaxation process on the longitudinal and transverse sound waves, it has been suggested the vibrational nature of the observed relaxation . If confirmed, this suggestion would indicate the reason why the MCT predictions are not always retrieved in the light scattering and dielectric experiments. Indeed the MCT is, up to now, formulated for monatomic or rigid molecules, the complexity of real non-rigid molecules -with all the processes associated to the internal vibrational dynamics- not being taken into account. The presence of a vibrational relaxation would indicate that the molecular glass formers are not suitable benchmarks to test the MCT on the short time scale. Indeed the presence of a vibrational relaxation dynamics lying in the 1-100 ps time-scale would mask the spectral features predicted in the $`\beta `$-region. This considerations could explain the lack of consistency between the MCT predictions and the low $`Q`$ experiments.

In this letter we present a molecular dynamics simulation investigation of the relaxation processes active in oTP in a wide temperature range, spanning the normal and supercooled liquid region. Using the recent flexible molecular model for oTP , we investigate the coupling between the density fluctuations and the intra-molecular (vibrational) degrees of freedom. We find that i) there is a strong coupling between the density fluctuations and the vibrational excitations, and ii) that this coupling gives rise to a vibrational relaxation in the 10-11 s time-scale.

These findings strongly support the hypothesis suggested in Ref.  and confirm the existence of a vibrational relaxation in oTP in the same frequency region where the signatures of the MCT $`\beta `$-region are expected.

Moreover, by analyzing the effects of an external perturbation on the individual contributions to the intra-molecular interaction potential, we identify the phenyl-phenyl stretching as the internal vibration mainly responsible for such a relaxation.

The absolute value of the relaxation time $`\tau _f`$ turns out to be a factor $``$ 3 shorter than the experimental value, a discrepancy that is tentatively explained on the basis of the classical nature of the MD simulations. Finally, we investigate the temperature dependence of $`\tau _f`$, finding a behavior very similar to that observed in the BLS experiment .

We have studied a microcanonical system composed by 32 molecules (96 rings, 576 Lennard Jones interaction sites) enclosed in a cubic box with periodic boundary conditions. In the utilized model  the oTP molecule is constituted by three rigid hexagons (phenyl rings) of side $`L_a=0.139`$ nm. Two adjacent vertices of the parent ring are bonded to one vertex of the two lateral rings by bonds of equilibrium length $`L_b=0.15`$ nm. Each vertex of the hexagons is occupied by a fictious atom of mass $`M_{CH}=13`$ a.m.u. representing a carbon-hydrogen pair (C-H). In the isolated molecule equilibrium position the lateral rings lie in planes that form an angle of about 54o with respect to the parent ring’s plane. The interaction among the rings pertaining to all the molecules is described by a site-site pairwise additive Lennard-Jones 6-12 potential, each site corresponding to the six hexagons vertices. Moreover, the three rings of a given molecule interact among themselves by an intra-molecular potential, such potential being chosen in such a way to preserve the molecule from ”dissociation”, to give the correct relative equilibrium positions for the three phenyl rings, and to represent at best the isolated molecule vibrational spectrum. In particular it is written in the form $`V_{\text{i}ntra}=_kc_kV_k`$ where each term $`V_k`$ controls a particular degree of freedom. The contributions to the intra-molecular potential relevant to the present study are: i) the stretching along the central ring - side ring bonds ($`S`$), ii) the bending of the central ring - side rings bonds ($`B`$), and iii) the in-phase ($`R_1`$) and out-of-phase ($`R_2`$) rotation of the lateral rings along the ring-ring bond . The first two terms are modeled by springs, and the ”interaction” with the other degrees of freedom (anharmonicity) is introduced by the site-site LJ potential of different molecules. The third term, on the contrary, has been modeled in more realistic way. In this case the relevant variables are the two angles $`\{\mathrm{\Phi }_1,\mathrm{\Phi }_2\}`$ between the normals to the lateral rings and the parent ring plane. An ab-initio calculation of the single molecule potential energy surface as a function of these two angles has shown that exist two iso-energetic configurations separated by an energy barrier of height $`V_s/k_B=580K`$. The nature of the rotational motion at the temperatures of interest can be summarized as follows: the two side rings can pivot in phase around the bonds crossing from one minimum to the other degenerate one; at the same time they can perform librational out-of-phase motions. In order to represent this potential surface we express the in-phase rotation of the two side rings with a high-order (6th) polynomial and the out-of-phase rotation by a quadratic (harmonic) potential energy. Other details of the intra-molecular and inter-molecular interaction potentials, together with the values of the involved constants, are reported in Ref. . Previous studies on the temperature dependence of the self diffusion coefficient  and of the structural ($`\alpha `$) relaxation times  indicate that this molecular model is capable to quantitative reproduce the dynamical behavior of the real system, but the actual simulated temperatures must be shifted by $``$ 20 K upward. In what follows, as our aim is to compare the simulation results with the experiments, the reported MD temperatures are always shifted by such an amount.

To investigate the effect of a long wavelength density fluctuation, as those probed in a BLS experiment, on the intra-molecular vibrational dynamics we proceed as follows. After an equilibration run at a given temperature, we make a sudden density variation of the system (“crunch”), then we follow the time evolution of the intramolecular potential energy during the subsequent evolution. As an example, in Fig. 1 we report such a time evolution for $`T`$=325 K and averaged over 2,000 statistically independent crunches. The value of the internal potential energy is close to that pertaining to 12 harmonic oscillators (the number of internal degrees of freedom), 6$`RT`$=16.2 kJ/mol, the slight deviation being associated to the anharmonicity present in the parameterizations of some of the internal degrees of freedoms. It is clear that, after the density change, the vibrational energy relaxes toward its new equilibrium value in a time-scale of $``$6 ps, a value not far from the experimental one: $`\tau _f`$20 ps. We do not expect a much better agreement between these two values as i) the intra-molecular potential model has been parameterized to represent the vibrational

spectrum of the isolated molecules -and not on the dynamics in the condensed phase-, and ii) the intramolecular vibrational frequencies have values up to $``$500 cm-1 ($``$720 K) and therefore, at the investigated temperature, the quantum effects (population of the vibrational levels) certainly play a relevant role, and they are not considered in the present classical simulation.

Overall, we conclude from Fig.1 that there is definitively a coupling between the density fluctuations and the vibrational degrees of freedom -i. e. a vibrational relaxation is active in the system- and that the relaxation time favorably compares with the experimental findings.

In order to identify which one of the internal degree of freedom(s) is more efficiently coupled to the density fluctuations we cannot use the crunch technique, as a

density jump simultaneously affects all the intra-molecular degrees of freedom. In order to selectively perturb a specific vibration, we proceed as follows. After the equilibration run at a given temperature, the value of one of the elastic constants $`c_k`$ is sudden scaled ($`c_kc_k^{}=\lambda c_k`$) with $`\lambda `$ positive and small . After this perturbation is applied, we follow the time evolution of the specific term of the intra-molecular interaction potential energy and we measure the time needed to the energy to relax towards its new equilibrium value. As an example, in Fig 2 (A-D), we report the time evolution of some of the terms $`V_k`$ ($`k=R_1,R_2,B,S`$) for the selected temperature $`T`$=370 K (open squares). The value of the energies measured in runs without the perturbation (open triangles) are also shown for comparison. Finally, in the inset, the difference $`R_k(t)`$ (normalized to unity at $`t`$=0) between the perturbed and unperturbed time evolution are shown. As can be seen, all the potential term but $`V_S`$ decay on a very fast time-scale ($``$100 fs or less followed by an oscillating tail that vanish in $``$0.5 ps). The term $`V_S`$ on the contrary decays on a much longer ($`>`$ 1 ps) time scale. This term, which controls the stretching along the two bonds connecting the parent ring with the two side rings, is therefore the main candidate for the vibrational relaxation observed at few ten ps. It is worth noting that, at variance with the other cases, the perturbed signal does not relax at the same value pertaining to the equilibrium signal; this indicates the presence of a relevant anharmonicity affecting this degree of freedom and that its equilibrium value depends on the density.

The functions $`R_S(t)`$ are reported in Fig. 3 at selected temperatures, together with their best fit to an exponential decay. A slight but evident temperature dependence of the relaxation time is present. The $`T`$ dependence of the relaxation time derived from these fits is reported in Fig 4, together with the relaxation times for the fast

process experimentally determined in Ref. . In this figure the MD data have been multiplied by a common factor $`F=6`$ in order to emphasize that their $`T`$ behaviour is very similar to that of the experimental data. Both sets of data show an Arrhenius behaviour at low $`T`$ (with activation energy $`\mathrm{\Delta }E`$=0.28$`\pm `$0.01 kJ/mole) and a different (steepest) trend at high $`T`$, where the fast relaxation process merges with the structural one. The agreement between the $`T`$ behaviour of the two sets of data is remarkable. On the contrary, there is a discrepancy of a factor of about 6 between the MD and the experimental time-scales. This difference could be explained, as noticed above, considering a non perfect parameterizations of the intra-molecular interaction potential and the fact that we expect strong quantum effects on the studied process. Moreover, in the present case, further differences can arise from the different ”perturbation” utilized in the MD simulation (changes of force constants) and in the experiment (density fluctuations).

In conclusion, by studying the coupling of external perturbations (a density fluctuation and a fictious coupling constant modification) with the intra-molecular vibrations in a flexible model of oTP molecule we demonstrate i) the existence of a vibrational relaxation process with a non negligible strength and a relaxation time in the few ps time-scale; ii) that this relaxation process is mainly associated to the phenyl-phenyl stretching; and iii) that the relaxation time shows a temperature behavior very similar to that of the experimentally determined $`\tau _f`$ . The quantitative discrepancies between the simulate and the experimental relaxation times can be tentatively assigned to the quantum nature of the real vibration, for which, at room temperature, $`\mathrm{}\omega _v/k_BT2`$. The present findings give strong support to the vibrational origin of the fast relaxation process observed in oTP. It is tempting to generalize this conclusion to other systems where such a fast process has been observed (PC  and PB ). Giving the depicted scenario, one should be extremely careful in drawing conclusion on either the validity, or the failure, of the MCT by the analysis of the light scattering or dielectric spectra. This is especially true when analyzing the MCT $`\beta `$-region, as it lies at frequencies that coincide with the typical fast process ones and as its main features (susceptibility minima, $`a`$ and $`b`$ exponents, knees, etc.) can be masked by the fast process itself.

We thank R. Di Leonardo and G. Lacorata and F. Sciortino for very useful discussions.