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# Dynamics in Non-Globally-Hyperbolic Static Spacetimes II: General Analysis of Prescriptions for Dynamics

## 1 Introduction

Let $`(M,g_{ab})`$ be a spacetime and let $`\mathrm{\Phi }`$ be a real111The analysis of the dynamics of a complex scalar field follows immediately from that of the real scalar field by treating the real and imaginary parts separately. scalar field in this spacetime that satisfies the Klein-Gordon equation

$$^a_a\mathrm{\Phi }m^2\mathrm{\Phi }=0.$$
(1)
It is well known (see, e.g., ) that if $`(M,g_{ab})`$ is globally hyperbolic and if $`\mathrm{\Sigma }`$ is a Cauchy surface for $`(M,g_{ab})`$, then for each $`(\varphi _0,\dot{\varphi }_0)C^{\mathrm{}}(\mathrm{\Sigma })\times C^{\mathrm{}}(\mathrm{\Sigma })`$, there exists a unique $`\mathrm{\Phi }C^{\mathrm{}}(M)`$ that satisfies eq. (1) and is such that $`\mathrm{\Phi }|_\mathrm{\Sigma }=\varphi _0`$ and $`t^a_a\mathrm{\Phi }|_\mathrm{\Sigma }=\dot{\varphi }_0`$, where $`t^a`$ is a given (not necessarily unit) normal to $`\mathrm{\Sigma }`$.

However, no similar result holds, in general, when $`(M,g_{ab})`$ fails to be globally hyperbolic. Given suitable smooth data for $`\mathrm{\Phi }`$ at some “time” (i.e., on a spacelike slice, $`\mathrm{\Sigma }`$), the partial differential equation (1) need not, in general, admit any solutions corresponding to this data and, even when a solution exists, it need not be unique. Given the infinite variety of singularities and causal pathologies that can occur in an arbitrary non-globally-hyperbolic spacetime, it is far from clear how to even attempt to give a unique prescription for defining dynamics. Nevertheless, it is of interest to analyze dynamics in non-globally-hyperbolic spacetimes and determine whether there exist prescriptions that give rise to acceptable, unique dynamics, since this might give hints as to whether and how the spacetime singularities themselves might be “resolved” in quantum gravity. It is well known that classical general relativity predicts the occurrence of singularities. If these singularities are “resolved” by quantum gravity, then one might expect to have well defined, deterministic predictions in situations corresponding to the presence of classical singularities.

As a first step in the direction of analyzing dynamics in non-globally-hyperbolic spacetimes, attention was restricted in  to static, non-globally-hyperbolic spacetimes that possess a hypersurface $`\mathrm{\Sigma }`$ orthogonal to the static Killing field, $`t^a`$, such that the orbits of $`t^a`$ are complete and each orbit intersects $`\mathrm{\Sigma }`$ once and only once. No causal pathologies occur in such spacetimes (since they are automatically stably causal), but there is still an infinite variety of possible singular behaviour. It was shown in  that in such spacetimes, a sensible dynamics always can be defined (for sufficiently nice initial data) in the following manner:

In a static spacetime, the Klein-Gordon equation (1) can be written in the form

$$^2\mathrm{\Phi }/t^2=A\mathrm{\Phi },$$
(2)
where $`t`$ denotes the Killing parameter and

$$A=VD^a(VD_a)+m^2V^2,$$
(3)
where $`V=(t^at_a)^{1/2}`$ and $`D_a`$ is the derivative operator on $`\mathrm{\Sigma }`$ associated with the induced metric on $`\mathrm{\Sigma }`$. View $`A`$ as an operator (with domain $`C_0^{\mathrm{}}(\mathrm{\Sigma })`$) on the Hilbert space $`=L^2(\mathrm{\Sigma },\mu )`$, where the measure $`\mu `$ on $`\mathrm{\Sigma }`$ is chosen to be $`V^1`$ times the natural volume element on $`\mathrm{\Sigma }`$ associated with the induced metric. Then $`A`$ is a positive, symmetric operator on $``$. Consequently, it admits at least one positive self-adjoint extension—namely, the Friedrichs extension. Choose some positive, self-adjoint extension, $`A_E`$. Given $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$, for each $`t𝐑`$ we define

$$\varphi _t=\mathrm{cos}(A_E^{1/2}t)\varphi _0+A_E^{1/2}\mathrm{sin}(A_E^{1/2}t)\dot{\varphi }_0.$$
(4)
Here $`\mathrm{cos}(A_E^{1/2}t)`$ and $`A_E^{1/2}\mathrm{sin}(A_E^{1/2}t)`$ are bounded operators defined via the spectral theorem. Since, clearly, we have $`(\varphi _0,\dot{\varphi }_0)\times `$, it follows that for all $`t`$, $`\varphi _t`$ is a well defined element of $``$. It was shown in  that there exists a unique $`\mathrm{\Phi }C^{\mathrm{}}(M)`$ such that for all $`t`$, $`\mathrm{\Phi }|_{\mathrm{\Sigma }_t}=\varphi _t`$ and $`t^a_a\mathrm{\Phi }|_{\mathrm{\Sigma }_t}=\dot{\varphi }_t`$, where $`\mathrm{\Sigma }_t`$ denotes the time translate of $`\mathrm{\Sigma }`$ by $`t`$. Furthermore, $`\mathrm{\Phi }`$ satisfies eq. (1) throughout $`M`$, and satisfies the additional properties enumerated in the next section. Therefore, eq. (4) provides a satisfactory prescription for defining the dynamics associated with eq. (1), at least for initial data in $`C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$.

Note that different choices of self-adjoint extensions, $`A_E`$, give rise to inequivalent prescriptions for defining dynamical evolution. (In essence, they correspond to inequivalent choices of “boundary conditions at the singularity”.) Thus, if $`A`$ has more than one positive self-adjoint extension, there will be more than one choice of dynamical evolution law as defined by the prescription eq. (4). On the other hand, if $`A`$ has a unique self-adjoint extension—as occurs in some cases of interest —the general prescription eq. (4) yields unique evolution. However, the analysis of  leaves open the possibility that, in addition to the freedom of choosing different self-adjoint extensions of $`A`$, there could exist other acceptable prescriptions for defining dynamics that are not even of the form of eq. (4). If that were the case, one could not conclude that dynamical evolution is uniquely defined even in situations where $`A`$ has a unique self-adjoint extension.

The main purpose of this paper is to give a general analysis of the possibilities for defining dynamics in static, non-globally-hyperbolic spacetimes, and show that—subject to certain requirements—the above prescription eq. (4) is the only possible one. In the next section, we shall specify the requirements that we impose upon the dynamics. In section 3, we shall then prove that these requirements imply that the dynamics is of the form eq. (4). Applications to defining dynamics in anti-de Sitter spacetime will be given in a subsequent paper.

## 2 Assumptions Concerning Dynamics

Let $`(M,g_{ab})`$ be a static (but non-globally-hyperbolic) spacetime, i.e., $`(M,g_{ab})`$ possesses an everywhere timelike hypersurface orthogonal Killing field, $`t^a`$, whose orbits are complete. We further assume that there exists a slice $`\mathrm{\Sigma }`$ orthogonal to $`t^a`$ such that every orbit of $`t^a`$ intersects $`\mathrm{\Sigma }`$ once and only once. Let $`\mathrm{\Sigma }_t`$ denote image of $`\mathrm{\Sigma }`$ under the static isometry by parameter $`t`$; it follows that $`\{\mathrm{\Sigma }_t\}`$ provides a foliation of $`M`$. We shall label each point $`pM`$ by $`(t,x)`$, where $`x\mathrm{\Sigma }`$ denotes the intersection with $`\mathrm{\Sigma }`$ of the orbit of $`t^a`$ through $`p`$, and $`t`$ denotes the parameter of $`p`$ along this orbit starting from $`x`$. It follows that $`t`$ is a global time function on $`M`$, and hence $`(M,g_{ab})`$ is stably causal.

We consider the Klein-Gordon equation (1), which, as noted above, can be written in the form eq. (2), with $`A`$ being the differential operator given by eq. (3). We seek a rule for providing us with a solution to eq. (1) associated to any allowed initial data on $`\mathrm{\Sigma }`$. We do not know in advance the widest possible class of initial data that should be “allowed”, but we demand that it at least include all data on $`\mathrm{\Sigma }`$ that is smooth and of compact support. Thus, our goal is the following: We seek a suitable prescription such that given any $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$, we obtain a unique $`\mathrm{\Phi }C^{\mathrm{}}(M)`$ such that $`\mathrm{\Phi }`$ depends linearly on $`(\varphi _0,\dot{\varphi }_0)`$, satisfies eq. (1) throughout $`M`$, and is such that $`\mathrm{\Phi }|_\mathrm{\Sigma }=\varphi _0`$ and $`t^a_a\mathrm{\Phi }|_\mathrm{\Sigma }=\dot{\varphi }_0`$. We now state the additional requirements that we impose upon the prescription so that it is “suitable”.

First, we require that the solution $`\mathrm{\Phi }`$ must be compatible with causality in the following sense.

Assumption 1 (causality): Let $`K_0`$ denote the support of the initial data on $`\mathrm{\Sigma }`$, i.e., let

$$K_0=\mathrm{supp}(\varphi _0)\mathrm{supp}(\dot{\varphi }_0).$$
(5)
Then we require that

$$\mathrm{supp}(\mathrm{\Phi })J^+(K_0)J^{}(K_0),$$
(6)
where $`J^\pm `$ denotes the causal future/past.

Let $`\mathrm{\Phi }`$ be the solution corresponding to the initial data $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$. Define

$$\varphi _t\mathrm{\Phi }|_{\mathrm{\Sigma }_t},$$
(7)
and

$$\dot{\varphi }_t(\mathrm{\Phi }/t)|_{\mathrm{\Sigma }_t}.$$
(8)
The following lemma will be useful in many places in our analysis.

Lemma 2.1: Suppose that the dynamics satisfies assumption 1. Then there exists a $`\delta >0`$ such that $`\varphi _t`$ and $`\dot{\varphi }_t`$ are each in $`C_0^{\mathrm{}}(\mathrm{\Sigma }_t)`$ for all $`|t|<\delta `$.

Proof: Since $`\mathrm{\Phi }`$ is smooth, clearly $`\varphi _t`$ and $`\dot{\varphi }_t`$ are smooth for all $`t`$, so we need only show that they have compact support for sufficiently small $`t`$. We show first that there exists a $`\delta >0`$ such that $`K_0\mathrm{int}D(\mathrm{\Sigma }_t)`$ for all $`|t|<\delta `$, where $`D`$ denotes the domain of dependence. Namely, if not, we could find a sequence $`\{x_n\}K_0`$ such that $`x_n\mathrm{int}D(\mathrm{\Sigma }_{t_n})`$ for all $`n`$, where the sequence $`\{t_n\}`$ converges to zero. Since $`K_0`$ is compact, there exists an accumulation point $`xK_0`$, and it follows that $`x\mathrm{int}D(\mathrm{\Sigma }_{t_n})`$ for sufficiently large $`n`$. However, this is impossible, since clearly $`x\mathrm{int}D(\mathrm{\Sigma })`$ and the time translation isometries are a continuous map from $`𝐑\times M`$ into $`M`$, so we must have $`x\mathrm{int}D(\mathrm{\Sigma }_t)`$ for sufficiently small $`t`$.

Now choose $`|t|<\delta `$; for definiteness we assume that $`t0`$. Then, by the above result, we have $`J^+(K_0)J^{}(\mathrm{\Sigma }_t)\mathrm{int}D(\mathrm{\Sigma }_t)`$, so we may restrict attention to the globally hyperbolic sub-spacetime $`\mathrm{int}D(\mathrm{\Sigma }_t)`$. But, since $`K_0`$ is compact, it follows from a slight generalisation of a standard theorem (see theorem 8.3.12 of ) that $`J^+(K_0)\mathrm{\Sigma }_t`$ is compact. It then follows immediately from assumption 1 above that the supports of $`\varphi _t`$ and $`\dot{\varphi }_t`$ are compact. $`\mathrm{}`$

Our second set of requirements ensure that our prescription is compatible with the spacetime symmetries. Let $`T_t:C^{\mathrm{}}(M)C^{\mathrm{}}(M)`$ denote the natural action of the time translation isometries on smooth functions on $`M`$, i.e., for any smooth $`F:MM`$ we define

$$(T_tF)(s,x)=F(st,x).$$
(9)
Similarly, let $`P:C^{\mathrm{}}(M)C^{\mathrm{}}(M)`$ denote the natural action of the time reflection isometry on smooth functions on $`M`$, i.e., for any smooth $`F:MM`$ we define

$$(PF)(t,x)=F(t,x).$$
(10)
We require our prescription to satisfy the following properties:

Assumption 2(i) (time translation invariance): Let $`\mathrm{\Phi }`$ be the solution associated with the data $`(\varphi _0,\dot{\varphi }_0)`$ on $`\mathrm{\Sigma }`$. Suppose that $`K_t\mathrm{supp}(\varphi _t)\mathrm{supp}(\dot{\varphi }_t)`$ is compact—which, as shown above, it must be for all $`|t|<\delta `$ for some $`\delta >0`$. We require that if the “time translated” data $`(\varphi _t,\dot{\varphi }_t)`$ is specified on $`\mathrm{\Sigma }`$, then the corresponding solution must be the time translate, $`T_t\mathrm{\Phi }`$, of the original solution $`\mathrm{\Phi }`$. Furthermore, if the data $`(\dot{\varphi }_0,A\varphi _0)`$ is specified on $`\mathrm{\Sigma }`$—which formally corresponds to initial data for $`\mathrm{\Phi }/t`$—then we demand that the corresponding solution is $`\mathrm{\Phi }/t`$.

Assumption 2(ii) (time reflection invariance): If the data $`(\varphi _0,\dot{\varphi }_0)`$ is specified on $`\mathrm{\Sigma }`$—which formally corresponds to initial data for the time reverse of $`\mathrm{\Phi }`$—then we require that the corresponding solution is $`P\mathrm{\Phi }`$.

Our final set of requirements concern the existence of a suitable conserved “energy” for solutions. Consider, first, the case of a globally hyperbolic, static spacetime. In this case, if $`(\varphi _0,\dot{\varphi }_0)`$ is of compact support, then $`(\varphi _t,\dot{\varphi }_t)`$ will be of compact support for all $`t`$. For the unique solution, $`\mathrm{\Phi }`$, corresponding to this initial data, define

$`E(\mathrm{\Phi },\mathrm{\Phi })`$ $`=`$ $`{\displaystyle _\mathrm{\Sigma }}\dot{\varphi }_0^2V^1𝑑\mathrm{\Sigma }+{\displaystyle _\mathrm{\Sigma }}\varphi _0A\varphi _0V^1𝑑\mathrm{\Sigma }`$ (11)
$`=`$ $`(\dot{\varphi }_0,\dot{\varphi }_0)_{L^2}+(\varphi _0,A\varphi _0)_{L^2},`$
where the $`L^2`$ inner product is defined using the volume element specified below eq. (3), and the integrals clearly converge since all functions appearing in the integrals are smooth and of compact support. It is easily seen that $`E`$ is positive definite, and it follows immediately from the Klein-Gordon equation (2) that $`E`$ is conserved in the sense that

$$E(T_t\mathrm{\Phi },T_t\mathrm{\Phi })=E(\mathrm{\Phi },\mathrm{\Phi }).$$
(12)
We may therefore view $`E`$ as a conserved inner product on the vector space, $`𝒲`$ of solutions with initial data in $`C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$. More generally, if $`\mathrm{\Phi }`$ is a solution with initial data in $`C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$ and $`\mathrm{\Xi }`$ is a solution with initial data that is merely in $`C^{\mathrm{}}(\mathrm{\Sigma })\times C^{\mathrm{}}(\mathrm{\Sigma })`$, then

$$E(\mathrm{\Xi },\mathrm{\Phi })=(\dot{\xi }_0,\dot{\varphi }_0)_{L^2}+(\xi _0,A\varphi _0)_{L^2}$$
(13)
also is well defined and is conserved.

We shall require our prescription for defining dynamics in the non-globally-hyperbolic case to admit a conserved energy which reduces to eq. (13) in appropriate cases. In the non-globally-hyperbolic case, a solution with data $`(\varphi _0,\dot{\varphi }_0)`$ in $`C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$ will not, in general, be such that $`\varphi _t`$ and $`\dot{\varphi }_t`$ will be of compact support for all $`t`$ (although, as shown above, $`\varphi _t`$ and $`\dot{\varphi }_t`$ will be of compact support for all $`|t|<\delta `$ for some $`\delta >0`$). Consequently, if we define $`𝒲`$ to be the vector space of solutions (as given by our prescription) with initial data $`(\varphi _0,\dot{\varphi }_0)`$ in $`C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$, then $`T_t`$ will not map $`𝒲`$ into itself. It is therefore useful to enlarge the solution space $`𝒲`$ as follows.

Let $`𝒱`$ denote the vector space of solutions to the Klein-Gordon equation that can be expressed as finite linear combinations of solutions of the form $`T_t\mathrm{\Phi }`$ for $`\mathrm{\Phi }𝒲`$ and $`t𝐑`$, i.e.,

$$𝒱\{\mathrm{\Psi }|\mathrm{\Psi }=T_{t_1}\mathrm{\Phi }_1+\mathrm{}+T_{t_n}\mathrm{\Phi }_n,\mathrm{\Phi }_i𝒲\}.$$
(14)
(Note that in the globally hyperbolic case, we have $`𝒱=𝒲`$, but in the non-globally-hyperbolic case, in general, $`𝒲`$ will be a proper subset of $`𝒱`$.) Define the initial data spaces, $`X`$ and $`Y`$, for $`𝒱`$ by

$$X\{\psi _0=\mathrm{\Psi }|_\mathrm{\Sigma }|\mathrm{\Psi }𝒱\},$$
(15)
$$Y\{\dot{\psi }_0=(\mathrm{\Psi }/t)|_\mathrm{\Sigma }|\mathrm{\Psi }𝒱\}.$$
(16)
Clearly, we have $`C_0^{\mathrm{}}(\mathrm{\Sigma })X`$ and $`C_0^{\mathrm{}}(\mathrm{\Sigma })Y`$. Several additional properties of the spaces $`X`$ and $`Y`$ follow immediately from our previous assumptions. First, since the last condition of assumption 2(i) implies that if $`\mathrm{\Psi }𝒱`$ then $`\mathrm{\Psi }/t𝒱`$, it follows immediately that $`YX`$. Furthermore, assumption 2(ii) implies that if $`\mathrm{\Psi }𝒱`$ then $`P\mathrm{\Psi }𝒱`$, and consequently, $`(\mathrm{\Psi }\pm P\mathrm{\Psi })𝒱`$. It follows that if $`(\psi _0,\dot{\psi }_0)`$ is initial data for a solution $`\mathrm{\Psi }`$ in $`𝒱`$, then $`(\psi _0,0)`$ and $`(0,\dot{\psi }_0)`$ are also initial data for a solution $`𝒱`$. Consequently, the vector space of initial data for solutions in $`𝒱`$ is isomorphic to $`XY`$.

We require that our prescription for dynamics be such that there exist a symmetric, positive definite bilinear map (i.e., an inner product) $`E:𝒱\times 𝒱𝐑`$—which we may equivalently view as a bilinear map from $`(XY)\times (XY)`$ into $`𝐑`$—such that the following properties hold:

Assumption 3(i) (time translation invariance of $`E`$): $`E`$ is time translation invariant in the sense that for all $`\mathrm{\Psi }_1,\mathrm{\Psi }_2𝒱`$ and all $`t`$ we have

$$E(T_t\mathrm{\Psi }_1,T_t\mathrm{\Psi }_2)=E(\mathrm{\Psi }_1,\mathrm{\Psi }_2).$$
(17)
Assumption 3(ii) (time reflection invariance of $`E`$): $`E`$ is time reflection invariant in the sense that for all $`\mathrm{\Psi }_1,\mathrm{\Psi }_2𝒱`$ we have

$$E(P\mathrm{\Psi }_1,P\mathrm{\Psi }_2)=E(\mathrm{\Psi }_1,\mathrm{\Psi }_2).$$
(18)
Assumption 3(iii) (agreement with formula in the globally hyperbolic case): If $`\mathrm{\Phi }𝒲`$ and $`\mathrm{\Psi }𝒱`$ (but $`\mathrm{\Psi }`$ need not be in $`𝒲`$) then $`E`$ is given the same formula as in the globally hyperbolic case (see eq. (13) above), i.e.,

$$E(\mathrm{\Psi },\mathrm{\Phi })=(\dot{\psi }_0,\dot{\varphi }_0)_{L^2}+(\psi _0,A\varphi _0)_{L^2}.$$
(19)
Assumption 3(iv) (compatibility of convergence with respect to $`E`$ with more elementary notions of convergence of initial data): Suppose that $`\{\mathrm{\Psi }_n\}`$ is a sequence in $`𝒱`$ that is a Cauchy with respect to the norm defined by $`E`$. Suppose, further, that there exists a $`\mathrm{\Psi }𝒱`$ such that $`(\psi _n)_0`$ and all of its spatial derivatives converge uniformly on compact subsets of $`\mathrm{\Sigma }`$ to $`\psi _0`$ and its corresponding spatial derivatives and, similarly, that $`(\dot{\psi }_n)_0`$ and all of its spatial derivatives converge uniformly on compact subsets of $`\mathrm{\Sigma }`$ to $`\dot{\psi }_0`$ and its corresponding spatial derivatives. Then we require that $`\{\mathrm{\Psi }_n\}`$ converge to $`\mathrm{\Psi }`$ in the norm defined by $`E`$, i.e., we require that

$$\underset{n\mathrm{}}{lim}E(\mathrm{\Psi }_n\mathrm{\Psi },\mathrm{\Psi }_n\mathrm{\Psi })=0.$$
(20)
## 3 General Analysis of Dynamics

In this section, we shall prove that any prescription for defining dynamics that satisfies the assumptions of the previous section must, in fact, be equivalent to the prescription of , obtained by choosing a self-adjoint extension of the operator $`A`$ on $`L^2(\mathrm{\Sigma },\mu )`$.

It will be convenient to view the energy, $`E`$, introduced in the previous section, as a bilinear map $`E:(XY)\times (XY)𝐑`$ on initial data space. We may break $`E`$ up into a sum of four maps of the form $`Q:X\times X𝐑`$, $`S:Y\times Y𝐑`$, $`R:X\times Y𝐑`$, and $`T:Y\times X𝐑`$, i.e., we may write

$$E([\psi _0,\dot{\psi }_0],[\chi _0,\dot{\chi }_0])=Q(\psi _0,\chi _0)+S(\dot{\psi }_0,\dot{\chi }_0)+R(\dot{\psi }_0,\chi _0)+T(\psi _0,\dot{\chi }_0).$$
(21)
By assumption 3(ii), $`E`$ is invariant under the time reflection map $`P`$. Since the action of $`P`$ on initial data is to take $`(\psi _0,\dot{\psi }_0)`$ into $`(\psi _0,\dot{\psi }_0)`$, it follows immediately that the time reflection invariance of $`E`$ implies that $`R=T=0`$. The positive definiteness of $`E`$ on $`𝒱`$ implies that $`Q`$ defines an inner product on $`X`$ and that $`S`$ defines an inner product on $`Y`$. In fact, we now show that the inner product, $`S`$, on $`Y`$ is just the $`L^2`$ inner product considered in the analysis of .

Lemma 3.1: Let $`Y`$ and $`S:Y\times Y𝐑`$ be defined as above (see eqs. (16) and (21)). Then, under the assumptions stated in the previous section, we have $`YL^2(\mathrm{\Sigma },\mu )`$, where the measure, $`\mu `$ is that arising from $`V^1`$ times the natural volume element on $`\mathrm{\Sigma }`$. Furthermore, for all $`\xi ,\eta Y`$, we have

$$S(\xi ,\eta )=(\xi ,\eta )_{L^2}.$$
(22)
Proof: Let $`\xi Y`$ and consider the solution $`\mathrm{\Psi }𝒱`$ with initial data $`(\psi _0=0,\dot{\psi }_0=\xi )`$. Let $`\{O_n\}`$ be a nested family of open subsets of $`\mathrm{\Sigma }`$ with compact closure such that $`_nO_n=\mathrm{\Sigma }`$. (Such a family can be constructed by putting a complete Riemannian metric on $`\mathrm{\Sigma }`$, choosing a point $`p\mathrm{\Sigma }`$, and taking $`O_n`$ to be the open ball of radius $`n`$ in this metric about point $`p`$.) Let $`\{f_n\}`$ be a sequence of functions in $`C_0^{\mathrm{}}(\mathrm{\Sigma })`$ with $`0f_n1`$ everywhere, and $`f_n(x)=1`$ if $`xO_{n1}`$ but $`f_n(x)=0`$ if $`xO_{n+1}`$. Let $`\xi _n=f_n\xi `$. Let $`\mathrm{\Psi }_n𝒲`$ be the solution associated with the initial data $`(0,\xi _n)`$. Then we have

$`S(\xi ,\xi )`$ $`=`$ $`E(\mathrm{\Psi },\mathrm{\Psi })`$ (23)
$`=`$ $`E(\mathrm{\Psi }\mathrm{\Psi }_n,\mathrm{\Psi }\mathrm{\Psi }_n)+E(\mathrm{\Psi }\mathrm{\Psi }_n,\mathrm{\Psi }_n)`$
$`+E(\mathrm{\Psi }_n,\mathrm{\Psi }\mathrm{\Psi }_n)+E(\mathrm{\Psi }_n,\mathrm{\Psi }_n)`$
$`=`$ $`E(\mathrm{\Psi }\mathrm{\Psi }_n,\mathrm{\Psi }\mathrm{\Psi }_n)+2{\displaystyle _\mathrm{\Sigma }}f_n(1f_n)\xi ^2V^1𝑑\mathrm{\Sigma }`$
$`+{\displaystyle _\mathrm{\Sigma }}(f_n\xi )^2V^1𝑑\mathrm{\Sigma }`$
$``$ $`{\displaystyle _\mathrm{\Sigma }}(f_n\xi )^2V^1𝑑\mathrm{\Sigma },`$
where we have used assumption 3(iii) to obtain an explicit form for $`E`$ in the case where one of the arguments, $`\mathrm{\Psi }_n`$, lies in $`𝒲`$. However, the last inequality in eq. (23) implies that $`\xi L^2(\mathrm{\Sigma },\mu )`$, since, if not, given any $`C>0`$ we could find an $`n`$ such that $`f_n\xi _{L^2}^2>C`$. This shows that $`YL^2`$. But, since $`\xi L^2`$, it follows that $`\{\xi _n=f_n\xi \}`$ is a Cauchy sequence in $`L^2`$, i.e., $`\{\mathrm{\Psi }_n\}`$ is a Cauchy sequence in the energy norm. Since $`\{\xi _n\}`$ and all spatial derivatives of $`\{\xi _n\}`$ clearly converge uniformly on all compact subsets of $`\mathrm{\Sigma }`$ to $`\xi `$ and its corresponding spatial derivatives, it follows from assumption 3(iv) that $`\{\mathrm{\Psi }_n\}`$ converges to $`\mathrm{\Psi }`$ in the energy norm. But this means that for all $`\xi Y`$ we have

$$S(\xi ,\xi )=\underset{n\mathrm{}}{lim}_\mathrm{\Sigma }(f_n\xi )^2V^1𝑑\mathrm{\Sigma }=\xi _{L^2}^2,$$
(24)
which implies that the inner product on $`Y`$ defined by $`S`$ is just the $`L^2`$ inner product, as we desired to show. $`\mathrm{}`$

Now complete $`𝒱`$ in the inner product $`E`$ to obtain the real Hilbert space $`_E`$. Similarly, we complete $`X`$ and $`Y`$ in the inner products $`Q`$ and $`S`$, respectively, to obtain real Hilbert spaces $`_X`$ and $`_Y=L^2(\mathrm{\Sigma },\mu )`$, respectively. Clearly, we have

$$_E_XL^2(\mathrm{\Sigma },\mu ).$$
(25)
Now, by assumption 3(i), for each $`t`$, $`T_t:𝒱𝒱`$ is a norm preserving—and, hence, bounded—linear map in the norm $`E`$, so it can be uniquely extended to a bounded linear map $`T_t:_E_E`$. By continuity, the extended $`T_t`$ also is norm preserving. Furthermore, the range of $`T_t`$ clearly includes $`𝒱`$, so the range of $`T_t`$ is dense in $`_E`$. Consequently, $`T_t:_E_E`$ is unitary for each $`t`$. Furthermore, on $`𝒱`$ we have $`T_tT_s=T_{t+s}`$ and, by continuity, this relation must hold on $`_E`$. Thus, $`T_t`$ is a one-parameter unitary group on $`_E`$. Furthermore, we have the following proposition:

Proposition 3.1: For all $`\mathrm{\Psi }𝒱`$, $`T_t\mathrm{\Psi }`$ is strongly differentiable in $`_E`$, and its derivative is $`\mathrm{\Psi }/t`$.

Proof: Our task is to show that for all $`\mathrm{\Psi }𝒱`$,

$$\underset{t0}{lim}\frac{T_t\mathrm{\Psi }\mathrm{\Psi }}{t}\frac{\mathrm{\Psi }}{t}_E=0.$$
(26)
Since $`𝒱`$ consists of finite sums of time translates of elements of $`𝒲`$ (see eq. (14) above), it suffices to prove eq. (26) for solutions of the form $`T_s\mathrm{\Phi }`$ for $`\mathrm{\Phi }𝒲`$. However, since $`T_t`$ is a unitary group, it follows immediately that it suffices to prove eq. (26) for $`\mathrm{\Phi }𝒲`$. In that case, we also have $`\mathrm{\Phi }/t𝒲`$ and, by Lemma 2.1, there exists a $`\delta >0`$ such that $`T_t\mathrm{\Phi }𝒲`$ for all $`|t|<\delta `$. Consequently, by assumption 3(iii), the energy norm appearing in eq. (26) is given explicitly by eq. (19). The result then follows immediately from standard results for solutions with smooth data of compact support to the partial differential eq. (1) on the globally hyperbolic spacetime $`\mathrm{int}D(\mathrm{\Sigma })`$. $`\mathrm{}`$

Corollary: $`T_t`$ defines a strongly continuous one-parameter group on $`_E`$.

Proof: We have already established that $`T_t`$ is a one-parameter group on $`_E`$, so we need only show that it is strongly continuous. However, we have just shown that $`T_t\mathrm{\Psi }`$ is strongly differentiable—and, hence, strongly continuous—for all $`\mathrm{\Psi }𝒱`$. Since $`𝒱`$ is dense in $`_E`$, given $`\mathrm{\Xi }_E`$ and given $`ϵ>0`$ we can find a $`\mathrm{\Psi }𝒱`$ such that $`\mathrm{\Xi }\mathrm{\Psi }_E<ϵ/3`$. Writing

$$T_t\mathrm{\Xi }\mathrm{\Xi }=T_t(\mathrm{\Xi }\mathrm{\Psi })(\mathrm{\Xi }\mathrm{\Psi })+(T_t\mathrm{\Psi }\mathrm{\Psi }),$$
(27)
we see immediately that

$$T_t\mathrm{\Xi }\mathrm{\Xi }_E2ϵ/3+T_t\mathrm{\Psi }\mathrm{\Psi }_E$$
(28)
so strong continuity of $`T_t`$ on $`𝒱`$ implies strong continuity of $`T_t`$ on $`_E`$. $`\mathrm{}`$

Since $`T_t`$ is a strongly continuous one-parameter unitary group on $`_E`$, by Stone’s theorem (adapted here to the real Hilbert space case), there exists a skew adjoint map $`:_E_E`$ such that $`T_t=\mathrm{exp}(t)`$. Furthermore, since $`T_t\mathrm{\Psi }`$ is strongly differentiable for all $`\mathrm{\Psi }𝒱`$ we have $`𝒱\mathrm{Dom}()`$. Since we have shown in Proposition 3.1 above that for all $`\mathrm{\Psi }𝒱`$ the derivative of $`T_t\mathrm{\Psi }`$ is just $`\mathrm{\Psi }/t`$, we have for all $`\mathrm{\Psi }𝒱`$

$$\frac{\mathrm{\Psi }}{t}=\mathrm{\Psi }.$$
(29)
Using the isomorphism (25), we can view $``$ as a skew-adjoint operator on $`_XL^2(\mathrm{\Sigma },\mu )`$ and re-write eq. (29) as the pair of equations

$$\dot{\psi }_0=_{11}\psi _0_{12}\dot{\psi }_0,$$
(30)
$$\ddot{\psi }_0=_{21}\psi _0_{22}\dot{\psi }_0,$$
(31)
where

$$\ddot{\psi }_0(^2\mathrm{\Psi }/^2t)|_\mathrm{\Sigma },$$
(32)
and $`_{11}:_X_X`$, $`_{12}:L^2(\mathrm{\Sigma },\mu )_X`$, etc.

Since the domain of $``$ contains $`𝒱`$, eqs. (30) and (31) are guaranteed to hold for all $`\psi _0X`$ and all $`\dot{\psi }_0Y`$. It follows immediately that the restriction of $`_{11}`$ to $`X`$ vanishes and that the restriction of $`_{12}`$ to $`YL^2(\mathrm{\Sigma },\mu )`$ must equal $`I`$, where $`I`$ denotes the identity map on functions. (Note, however, that $`_{12}`$ is a map between different Hilbert spaces.) Similarly, the invariance of the dynamics under time reflection (assumption 2(ii) above) implies that the restriction of $`_{22}`$ to $`Y`$ must vanish. Thus, writing $`B=_{21}`$, we have learned that there exists an operator $`B:_XL^2(\mathrm{\Sigma },\mu )`$ with $`X\mathrm{Dom}(B)`$ such that for all $`\psi _0X`$ we have

$$\ddot{\psi }_0=B\psi _0.$$
(33)
Comparing with eq. (2), we see that if $`\psi _0C_0^{\mathrm{}}(\mathrm{\Sigma })`$, then $`B=A`$, where $`A`$ was defined by eq. (3). Thus, when viewed as an operator from $`_X`$ into $`L^2(\mathrm{\Sigma },\mu )`$, $`B`$ is an extension of $`A`$ from the domain $`C_0^{\mathrm{}}(\mathrm{\Sigma })`$ to a domain that includes all of $`X`$.

Finally, we note that the skew-adjointness of $``$ on $`_E`$ directly implies that for all $`\psi _0,\chi _0X`$ and all $`\dot{\psi }_0,\dot{\chi }_0Y`$, we have

$$(\chi _0,\dot{\psi }_0)__X+(\dot{\chi }_0,B\psi _0)_{L^2}=(\psi _0,\dot{\chi }_0)__X(\dot{\psi }_0,B\chi _0)_{L^2}.$$
(34)
But this equation can hold if and only if for all $`\psi _0X`$ and all $`\dot{\psi }_0Y`$ we have

$$(\dot{\psi }_0,B\psi _0)_{L^2}=(\psi _0,\dot{\psi }_0)__X.$$
(35)
To make further progress, we need the following lemma:

Lemma 3.2: Let $`\mathrm{\Phi }𝒲`$ and, as before, write $`\varphi _t=\mathrm{\Phi }|_{\mathrm{\Sigma }_t}`$ and $`\dot{\varphi }_t=(\mathrm{\Phi }/t)|_{\mathrm{\Sigma }_t}`$. Then $`\varphi _tL^2(\mathrm{\Sigma },\mu )`$ (and, hence, $`XL^2(\mathrm{\Sigma },\mu )`$). Furthermore, $`\varphi _t`$ is strongly differentiable with respect to $`t`$ as a vector in $`L^2(\mathrm{\Sigma },\mu )`$ and $`d\varphi _t/dt=\dot{\varphi }_t`$. More generally, $`d^n\varphi _t/dt^n`$ exists and equals $`(^n\mathrm{\Phi }/t^n)|_{\mathrm{\Sigma }_t}`$.

Remark: We previously showed that $`YL^2(\mathrm{\Sigma },\mu )`$ and also that $`YX`$. In addition, we previously showed that $`T_t\mathrm{\Psi }`$ is strongly differentiable with respect to $`t`$ as a vector in $`_E`$. None of the results claimed in Lemma 3.2 follow immediately from these previous results.

Proof: We label points by $`(t,x)`$ as explained at the beginning of section 2. Then at each fixed $`x`$ we have

$$\varphi _t\varphi _0=_0^t\dot{\varphi }_t^{}𝑑t^{}=_0^t[\dot{\varphi }_0+(\dot{\varphi }_t^{}\dot{\varphi }_0)]𝑑t^{},$$
(36)
and hence

$$\varphi _t\varphi _0t\dot{\varphi }_0=_0^t(\dot{\varphi }_t^{}\dot{\varphi }_0)𝑑t^{}.$$
(37)
It follows that

$`\left|\varphi _t\varphi _0t\dot{\varphi }_0\right|^2`$ $`=`$ $`\left|{\displaystyle _0^t}(\dot{\varphi }_t^{}\dot{\varphi }_0)𝑑t^{}\right|^2`$ (38)
$``$ $`{\displaystyle _0^t}|1|^2𝑑t^{}{\displaystyle _0^t}\left|\dot{\varphi }_t^{}\dot{\varphi }_0\right|^2𝑑t^{}`$
$`=`$ $`t{\displaystyle _0^t}\left|\dot{\varphi }_t^{}\dot{\varphi }_0\right|^2𝑑t^{},`$
where the Schwartz inequality was used in the second line.

Now let $`\{f_n\}`$ be as in the proof of Lemma 3.1 above. We multiply eq. (38) by $`f_n^2`$ and integrate over $`\mathrm{\Sigma }`$ with respect to the volume element $`V^1d\mathrm{\Sigma }`$. We obtain

$`f_n(\varphi _t\varphi _0t\dot{\varphi }_0)_{L^2}^2`$ $``$ $`t{\displaystyle _\mathrm{\Sigma }}V^1𝑑\mathrm{\Sigma }{\displaystyle _0^t}𝑑t^{}\left|f_n(\dot{\varphi }_t^{}\dot{\varphi }_0)\right|^2`$ (39)
$`=`$ $`t{\displaystyle _0^t}𝑑t^{}{\displaystyle _\mathrm{\Sigma }}V^1𝑑\mathrm{\Sigma }\left|f_n(\dot{\varphi }_t^{}\dot{\varphi }_0)\right|^2`$
$``$ $`t{\displaystyle _0^t}𝑑t^{}{\displaystyle _\mathrm{\Sigma }}V^1𝑑\mathrm{\Sigma }\left|\dot{\varphi }_t^{}\dot{\varphi }_0\right|^2`$
$``$ $`t{\displaystyle _0^t}𝑑t^{}E(T_t^{}\mathrm{\Phi }\mathrm{\Phi },T_t^{}\mathrm{\Phi }\mathrm{\Phi })`$
$``$ $`4t{\displaystyle _0^t}𝑑tE(\mathrm{\Phi },\mathrm{\Phi })`$
$`=`$ $`4t^2E(\mathrm{\Phi },\mathrm{\Phi }).`$
By the same argument as used in Lemma 3.1, this inequality shows that $`(\varphi _t\varphi _0t\dot{\varphi }_0)L^2(\mathrm{\Sigma },\mu )`$. However, since $`\varphi _0`$ and $`\dot{\varphi }_0`$ are in $`C_0^{\mathrm{}}(\mathrm{\Sigma })`$, this proves that $`\varphi _tL^2(\mathrm{\Sigma },\mu )`$, as we desired to show.

To prove the differentiability of $`\varphi _t`$, we need to generalise and sharpen our above estimates. First, we repeat the same steps as led to eq. (39) but now use arbitrary times $`t^{}`$ and $`t`$ rather than $`t`$ and $`0`$ to find that for all $`t`$ and all $`t^{}`$ we have

$$\varphi _t^{}\varphi _t(t^{}t)\dot{\varphi }_t_{L^2}^24(t^{}t)^2E(\mathrm{\Phi },\mathrm{\Phi }).$$
(40)
Applying this result to the solution $`\mathrm{\Phi }/t`$, we obtain

$$\dot{\varphi }_t^{}\dot{\varphi }_t(t^{}t)\ddot{\varphi }_t_{L^2}^24(t^{}t)^2E(\mathrm{\Phi }/t,\mathrm{\Phi }/t),$$
(41)
which implies that at any fixed $`t`$, there exists a $`C>0`$ and a $`\delta >0`$ such that for all $`|t^{}t|<\delta `$, we have

$$\dot{\varphi }_t^{}\dot{\varphi }_t_{L^2}C|t^{}t|.$$
(42)
On the other hand, now that we know that $`\varphi _tL^2(\mathrm{\Sigma },\mu )`$ for all $`t`$, the same steps as led to the third line of eq. (39) now yield

$$\varphi _t^{}\varphi _t(t^{}t)\dot{\varphi }_t_{L^2}^2(t^{}t)_t^t^{}𝑑t^{\prime \prime }\dot{\varphi }_{t^{\prime \prime }}\dot{\varphi }_t_{L^2}^2.$$
(43)
Substituting the estimate (42), we find that for all $`|t^{}t|<\delta `$, we have

$$\varphi _t^{}\varphi _t(t^{}t)\dot{\varphi }_t_{L^2}^2C^{}(t^{}t)^4.$$
(44)
Dividing this equation by $`(t^{}t)^2`$ and taking the limit $`t^{}t`$, we immediately see that the strong derivative of $`\varphi _t`$ in $`L^2(\mathrm{\Sigma },\mu )`$ exists and is equal to $`\dot{\varphi }_t`$. The results for higher time derivatives of $`\varphi _t`$ follow immediately by applying the same arguments to $`^n\mathrm{\Phi }/t^n`$. $`\mathrm{}`$

We now prove our main theorem:

Theorem 3.1: Consider any prescription for assigning a solution, $`\mathrm{\Phi }`$, to any initial data $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$ such that all of the assumptions stated in section 2 are satisfied. Let $`A:L^2(\mathrm{\Sigma },\mu )L^2(\mathrm{\Sigma },\mu )`$ be the operator (3) defined on the domain $`C_0^{\mathrm{}}(\mathrm{\Sigma })`$. Then there exists a positive, self-adjoint extension, $`A_E:L^2(\mathrm{\Sigma },\mu )L^2(\mathrm{\Sigma },\mu )`$, of $`A`$, such that the dynamics defined by eq. (4) agrees with the dynamics given by the prescription.

Proof: We have already learned that for all $`\mathrm{\Psi }𝒱`$, there exists an operator $`B:_XL^2(\mathrm{\Sigma },\mu )`$ such that eq. (33) holds. Furthermore, we know that $`B`$ is an extension of $`A`$ to a domain that contains $`X`$ and is such that eq. (35) holds for all $`\psi X`$ and $`\dot{\psi }_0Y`$. We also know that $`YXL^2(\mathrm{\Sigma },\mu )`$.

Now let $`C`$ denote the restriction of $`B`$ to the domain $`Y`$ and view $`C`$ as a map $`C:L^2(\mathrm{\Sigma },\mu )L^2(\mathrm{\Sigma },\mu )`$ rather than a map of $`_X`$ into $`L^2(\mathrm{\Sigma },\mu )`$. Since $`C_0^{\mathrm{}}(\mathrm{\Sigma })Y`$, we see that $`C`$ is densely defined on $`L^2(\mathrm{\Sigma },\mu )`$ and eq. (35) shows that, when viewed as an operator on $`L^2(\mathrm{\Sigma },\mu )`$, $`C`$ is positive and symmetric on the domain $`Y`$. Therefore, there exists a positive, self-adjoint extension of $`C`$, which we shall denote as $`D:L^2(\mathrm{\Sigma },\mu )L^2(\mathrm{\Sigma },\mu )`$.

Consider, first, a solution $`\mathrm{\Phi }𝒲`$ which is of the form $`\mathrm{\Phi }=\mathrm{\Xi }/t`$ for some $`\mathrm{\Xi }𝒲`$. Then for all $`t`$ we have $`\varphi _t=\dot{\xi }_t`$ so $`\varphi _tY`$ (and, of course, by definition of $`Y`$, we have $`\dot{\varphi }_tY`$ for all $`t`$). For each $`t`$, define

$$\sigma _t=\mathrm{cos}(D^{1/2}t)\varphi _tD^{1/2}\mathrm{sin}(D^{1/2}t)\dot{\varphi }_t.$$
(45)
Note that this formula corresponds to using the given prescription to evolve forward by $`t`$ to obtain $`(\varphi _t,\dot{\varphi }_t)`$, and then using the prescription (4) with $`A_E=D`$ to evolve backwards by $`t`$. Since by Lemma 3.2 $`\varphi _t`$ and $`\dot{\varphi }_t`$ are strongly differentiable in $`t`$ and since $`\varphi _tY\mathrm{Dom}(D)\mathrm{Dom}(D^{1/2})`$, it follows that $`\sigma _t`$ is strongly differentiable in $`t`$ and its derivative as a vector in $`L^2(\mathrm{\Sigma },\mu )`$ is given by

$`{\displaystyle \frac{d\sigma _t}{dt}}=`$ $``$ $`D^{1/2}\mathrm{sin}(D^{1/2}t)\varphi _t+\mathrm{cos}(D^{1/2}t){\displaystyle \frac{d\varphi _t}{dt}}`$ (46)
$``$ $`\mathrm{cos}(D^{1/2}t)\dot{\varphi }_tD^{1/2}\mathrm{sin}(D^{1/2}t){\displaystyle \frac{d\dot{\varphi }_t}{dt}}.`$
However, by Lemma 3.2 we have $`d\varphi _t/dt=\dot{\varphi }_t`$. Furthermore, we have

$$\frac{d\dot{\varphi }_t}{dt}=\ddot{\varphi }_t=B\varphi _t=D\varphi _t,$$
(47)
where the first equality follows from Lemma 3.2, the second from eq. (33), and the third from the fact that $`D`$ agrees with $`B`$ for all vectors in $`Y`$. We therefore obtain $`d\sigma _t/dt=0`$ and thus $`\sigma _t=\sigma _0=\varphi _0`$, i.e., we have found that

$$\varphi _0=\mathrm{cos}(D^{1/2}t)\varphi _tD^{1/2}\mathrm{sin}(D^{1/2}t)\dot{\varphi }_t.$$
(48)
In a similar manner, it follows that

$$\dot{\varphi }_0=\mathrm{cos}(D^{1/2}t)\dot{\varphi }_tD^{1/2}\mathrm{sin}(D^{1/2}t)(D\varphi _t).$$
(49)
These equations can be inverted to yield

$$\varphi _t=\mathrm{cos}(D^{1/2}t)\varphi _0+D^{1/2}\mathrm{sin}(D^{1/2}t)\dot{\varphi }_0.$$
(50)
This proves that all solutions of the form $`\mathrm{\Phi }=\mathrm{\Xi }/t`$ are as claimed in the theorem, with $`A_E=D`$.

Now consider a solution $`\mathrm{\Phi }𝒲`$ arising from arbitrary initial data $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$. Let $`\stackrel{~}{\mathrm{\Phi }}`$ denote the solution defined by eq. (4) with $`A_E=D`$. It was proven in  that $`\stackrel{~}{\mathrm{\Phi }}`$ is a smooth solution to the Klein-Gordon equation (1) with initial data $`(\varphi _0,\dot{\varphi }_0)`$. It also follows from the analysis of  that $`d\stackrel{~}{\varphi }_t/dt`$ exists (in the strong Hilbert space sense in $`L^2(\mathrm{\Sigma },\mu )`$) and equals $`(\stackrel{~}{\mathrm{\Phi }}/t)|_{\mathrm{\Sigma }_t}`$, where $`\stackrel{~}{\varphi }_t\stackrel{~}{\mathrm{\Phi }}|_{\mathrm{\Sigma }_t}`$. However, differentiation of eq. (4) yields

$$\frac{d\stackrel{~}{\varphi }_t}{dt}=\mathrm{cos}(D^{1/2}t)\dot{\varphi }_0+D^{1/2}\mathrm{sin}(D^{1/2}t)(D\varphi _0).$$
(51)
Eq. (51) shows that $`\stackrel{~}{\mathrm{\Phi }}/t`$ is the solution given by eq. (4) with $`A_E=D`$ for the initial data $`(\dot{\varphi }_0,A\varphi _0)`$. However, by assumption 2(i), the solution with initial data $`(\dot{\varphi }_0,A\varphi _0)`$ as given by our prescription is $`\mathrm{\Phi }/t`$. Furthermore, we have just shown above that for solutions of the form $`\mathrm{\Phi }/t`$, our prescription must agree with the prescription given by eq. (4) with $`A_E=D`$. It therefore follows that $`\stackrel{~}{\mathrm{\Phi }}/t=\mathrm{\Phi }/t`$. However, since $`\stackrel{~}{\mathrm{\Phi }}|_\mathrm{\Sigma }=\mathrm{\Phi }|_\mathrm{\Sigma }`$, it follows immediately that $`\stackrel{~}{\mathrm{\Phi }}=\mathrm{\Phi }`$, i.e., our prescription for obtaining a solution associated with arbitrary data $`(\varphi _0,\dot{\varphi }_0)C_0^{\mathrm{}}(\mathrm{\Sigma })\times C_0^{\mathrm{}}(\mathrm{\Sigma })`$ agrees with the prescription defined by eq. (4) with $`A_E=D`$. $`\mathrm{}`$

Acknowledgments

We wish to thank Stefan Hollands and Itai Seggev for helpful discussions. This research was initiated at the Yukawa Institute, and R.M.W. wishes to thank the Yukawa Institute for its hospitality. A.I. thanks the Enrico Fermi Institute for its hospitality. This research was supported in part by the Japan Society for the Promotion of Science and by NSF grant PHY 00-90138 to the University of Chicago.


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# Numerical tests of dynamical friction in gravitational inhomogeneous systems

## 1 Introduction

The study of the statistics of the fluctuating gravitational force in infinite homogeneous systems was pioneered by Chandrasekhar & Von Neumann in two classical papers (Chandrasekhar & Von Neumann 1942, 1943 hereafter CN43) and in several other papers by Chandrasekhar (1941, 1943a, 1943b, 1943c, 1943d, 1943e, 1944a and 1944b). The analysis of the fluctuating gravitational field, developed by the authors, was formulated by means of a statistical treatment. In their papers Chandrasekhar & Von Neumann considered a system in which the stars are distributed according to a uniform probability density, no correlation among the positions of the stars is present and where the number of stars constituting the system tends to infinity while keeping the density constant. Two distributions are fundamental for the description of the fluctuating gravitational field:
1) $`W(𝐅)`$ which gives the probability that a test star is subject to a force $`𝐅`$ in the range $`𝐅`$, $`𝐅`$\+ d$`𝐅`$;
2) $`W(𝐅,𝐟)`$ which gives the joint probability that the star experiences a force F and a rate of change f, where $`𝐟=d𝐅/dt`$.
The first distribution, known as Holtsmark’s law (Holtsmark 1919), in the case of a homogeneous distribution of the stars, gives information only on the number of stars experiencing a given force but it does not describe some fundamental features of the fluctuations in the gravitational field such as the speed of the fluctuations and the dynamical friction. These features can be described using the second distribution $`W(𝐅,𝐟)`$. Hence, for the definition of the speed of fluctuations and of the dynamical friction one must determine the distribution $`W(𝐅,𝐟)`$. Information on dynamical friction can be obtained from the moments of this last distribution. As stressed by Chandrasekhar & von Neumann (1943), for a test star moving with velocity v in a sea of field stars characterized by a random probability distribution of the velocities, $`\mathrm{\Phi }(𝐮)`$, we may write:

$$𝐕=𝐮𝐯=𝐯$$
(1)
where $`𝐕`$ represents the velocity of a typical field star relative to the one under consideration, $`𝐮`$ denotes the velocity of a field star. This asymmetry of the distribution of the relative velocities produces, as shown by CN43, a deceleration of the test star in the direction of motion. This effect is known, from the Chandrasekhar papers, as “dynamical friction”. As quoted above, some information on dynamical friction can be obtained by means of the first moment of f. As shown by CN43:

$$\frac{d𝐅}{dt}_{𝐅,𝐯}=\frac{2\pi }{3}GmnB(\beta )\left[𝐯\frac{3𝐅𝐯}{|𝐅|^2}𝐅\right]$$
(2)
$$\frac{d|𝐅|}{dt}_{𝐅,𝐯}=\frac{4\pi }{3}GmnB(\beta )\frac{𝐅𝐯}{|𝐅|}$$
(3)
where $`m`$ is the mass of a field star, $`n_l`$ is the local density, and $`B(\beta )`$ is definited as:

$$B\left(\beta \right)=3\frac{_0^\beta H(\beta )𝑑\beta }{\beta H\left(\beta \right)}1$$
(4)
where

$$H\left(\beta \right)=\frac{2}{\pi \beta }_0^{\mathrm{}}e^{\left(\frac{x}{\beta }\right)^{\frac{3}{2}}}x\mathrm{sin}(x)𝑑x$$
(5)
and $`\beta =|𝐅|/Q_H`$ where $`Q_H=\left(\frac{4}{15}\right)^{2/3}2\pi GMn^{2/3}`$. These equations show that the amount of acceleration in the direction of $`𝐯`$ when $`𝐯𝐅0`$ is greater than that in the direction $`+𝐯`$, when $`𝐯𝐅0`$: then the star suffers a deceleration, the a priori probability that $`𝐯𝐅0`$ being equal to the probability that $`𝐯𝐅0`$.
Several authors have stressed the importance of stochastic forces and in particular dynamical friction in determining the observed properties of clusters of galaxies (White 1976; Kashlinsky 1986,1987) while others studied the role of dynamical friction in the orbital decay of a satellite moving around a galaxy or in the merging scenario (Bontekoe & van Albada 1987; Seguin & Dupraz 1996; Dominguez-Tenreiro & Gomez-Flechoso 1998). Chandrasekhar’s theory (and in particular his classical formula (see Chandrasekhar 1943b)) is widely employed to quantify dynamical friction in a variety of situations, even if the theory developed is based on the hypothesis that the stars are distributed uniformly and it is well known that in stellar systems, the stars are not uniformly distributed, (Elson et al. 1987; Wybo & Dejonghe 1996; Zwart et al. 1997) in galactic systems as well, the galaxies are not uniformly distributed (Peebles 1980; Bahcall & Soneira 1983; Sarazin 1988; Liddle, & Lyth 1993; White et al. 1993; Strauss & Willick 1995). It is evident that an analysis of dynamical friction taking account of the inhomogeneity of astronomical systems can provide a more realistic representation of the evolution of these systems. Moreover from a pure theoretical standpoint we expect that inhomogeneity affects all the aspects of the fluctuating gravitational field (Antonuccio & Colafrancesco 1994; Del Popolo & Gambera 1996, 1997; Del Popolo et al. 1996; Gambera 1997). Firstly, the Holtsmark distribution is no longer correct for inhomogeneous systems. For these systems, as shown by Kandrup (1980a, 1980b, 1983), the Holtsmark distribution must be substituted with a generalized form of the Holtsmark distribution characterized by a shift of $`W(𝐅)`$ towards larger forces when inhomogeneity increases. This result was already suggested by the numerical simulations of Ahmad & Cohen (1973, 1974). Hence when the inhomogeneity increases the probability that a test particle experiences a large force increases, secondly, $`W(𝐅,𝐟)`$ is changed by inhomogeneity. Consequently, the values of the mean life of a state, the first moment of $`𝐟`$ and the dynamical friction force are changed by inhomogeneity with respect to those of homogeneous systems.
This paper must be intended as the continuation of Del Popolo & Gambera (1998) paper, in which the study of the effects of inhomogeneity on the distribution functions of the stochastic forces and on dynamical friction was performed.
As anticipated in Del Popolo & Gambera (1998), the next task to perform was to test the result of the Del Popolo & Gambera (1998) paper against N-body simulations, which is the object of the present paper. The third step (to be developed in a future paper) should be that of finding a formula that describes dynamical friction in homogeneous and inhomogeneous systems only on the basis of statistical theory.
Before continuing we want to stress that when we speak of inhomogeneity we refer to inhomogeneity in position distribution and not to that of velocity distribution. Our work follows the spirit of Kandrup’s (1980) in the sense that we are interested in the effect of a non-uniform distribution in the position of stars on the distributions of the stochastic force.

The plan of the paper is the following: in Sec. 2 we review the calculations and formulas needed to obtain $`\frac{d𝐅}{dt}_{𝐅,𝐯}`$ in the case of inhomogeneous systems. In Sec. 3, I show how numerical experiments are performed and they are compared with the theoretical results of Del Popolo & Gambera (1998). Finally, in Sec. 4, I draw my conclusions.

## 2 Force derivative and dynamical friction

The introduction of the notion of dynamical friction is due to CN43. In the stochastic formalism developed by CN43 the dynamical friction is discussed in terms of $`𝐟`$:

$$\overline{𝐟}=\frac{2\pi }{3}GmnB(\beta )\left[𝐯\frac{3𝐅𝐯}{|𝐅|^2}𝐅\right]$$
(6)
where

$$B(\beta )=\frac{3_0^\beta W(\beta )𝑑\beta }{\beta W(\beta )}\mathrm{\hspace{0.33em}1}$$
(7)
As shown by CN43, the origin of dynamical friction is due to the asymmetry in the distribution of relative velocities. If a test star moves with velocity $`𝐯`$ in a spherical distribution of field stars, namely $`\varphi (𝐮)`$, then we have that:

$$\overline{𝐕}=\overline{𝐮𝐯}=𝐯$$
(8)
The asymmetry in the distribution of relative velocities is conserved in the final Eq. (6). In fact from Eq. (6) we have:

$$\frac{d|𝐅|}{dt}=\frac{4\pi }{3}GMnB(\beta )\frac{\mathrm{𝐯𝐅}}{𝐅}$$
(9)
(CN43). This means that when $`𝐯𝐅0`$ then $`\frac{d|𝐅|}{dt}0`$, while when $`𝐯𝐅0`$ then $`\frac{d|𝐅|}{dt}0`$. As a consequence, when $`𝐅`$ has a positive component in the direction of $`𝐯`$, $`|𝐅|`$ increases on average; while if $`𝐅`$ has a negative component in the direction of $`𝐯`$, $`|𝐅|`$ decreases on average. Moreover, the star suffers a greater amount of acceleration in the direction $`𝐯`$ when $`𝐯𝐅0`$ than in the direction $`+𝐯`$ when $`𝐯𝐅0`$.
In other words the test star suffers, statistically, an equal number of accelerating and decelerating impulses. The modulus of deceleration being larger than that of acceleration the star slows down.

Chandrasekhar & von Neumann’s analysis was extended to inhomogeneous systems in Del Popolo & Gambera (1998), where $`W(𝐅,𝐟)`$ and its first momentum were calculated. Supposing that the distribution function $`\tau `$ is given by:

$$\tau =\frac{a}{r^p}\psi (j^2(M)|𝐮|^2)$$
(10)
where $`a`$ is a constant that can be obtained from the normalization condition for $`\tau `$, $`j`$ a parameter (of dimensions of velocity-1), $`\psi `$ an arbitrary function, $`𝐮`$ the velocity of a field star. In other words we assumed, according to CN43 and Chandrasekhar & von Newmann (1942), that the distribution of velocities is spherical, i.e. the distribution function is $`\psi (𝐮)\psi (j^2(M)|𝐮|^2)`$, but differently from the quoted papers we supposed that the positions are not equally likely for stars, that is, the stars are inhomogeneously distributed in space. A lengthy calculation led us (see Del Popolo & Gambera 1998 for a derivation and the meaning of symbols) to find that the first moment of $`𝐟`$ is given by:

$$\overline{𝐟}=\left(\frac{1}{2}\right)^{\frac{3}{3p}}A(p)B(p)^{\frac{p}{3p}}\frac{\alpha ^{\frac{3}{3p}}GML(\beta )}{\pi H(\beta )\beta ^{\frac{2p}{2}}}\left[𝐯\frac{3𝐅𝐯}{|𝐅|^2}𝐅\right]$$
(11)
where:

$$A(p)=_0^{\mathrm{}}\left[\frac{\mathrm{sin}x}{x^{(4p)/2}}\frac{3\mathrm{sin}x}{x^{(8p)/2}}+\frac{3\mathrm{cos}x}{x^{(6p)/2}}\right]𝑑x$$
(12)
$$B(p)=_0^{\mathrm{}}\frac{z\mathrm{sin}z}{z^{(7p)/2}}𝑑z$$
(13)
$`L(\beta )`$ $`=`$ $`6{\displaystyle _0^{\mathrm{}}}\left[e^{(x/\beta )^{\frac{(3p)}{2}}}\right]\left[{\displaystyle \frac{\mathrm{sin}x}{x^{(2p)/2}}}{\displaystyle \frac{\mathrm{cos}x}{x^{p/2}}}\right]𝑑x`$ (14)
$`\mathrm{\hspace{0.33em}2}{\displaystyle _0^{\mathrm{}}}\left[e^{(x/\beta )^{\frac{(3p)}{2}}}\right]{\displaystyle \frac{\mathrm{sin}x}{x^{(p2)/2}}}𝑑x`$
$$H(\beta )=\frac{2}{\pi \beta }_0^{\mathrm{}}e^{\left(\frac{x}{\beta }\right)^{3/2}}xsin(x)𝑑x$$
(15)
The results obtained by us for an inhomogeneous system are different \[see Eq. (11)\], as expected, from those obtained by CN43 for a homogeneous system (CN43 - Eq. 105 or Eq. (6)). At the same time it is very interesting to note that for $`p=0`$ (homogeneous system) our result coincides, as is obvious, with the results obtained by CN43. In inhomogeneous systems, Eq. (9) can be written, using Eq. (11), as:

$$\frac{d|𝐅|}{dt}=2^{\frac{p}{p3}}A(p)B(p)^{\frac{p}{3p}}\frac{\alpha ^{\frac{3}{3p}}GML(\beta )}{\pi H(\beta )\beta ^{\frac{2p}{2}}}\frac{\mathrm{𝐯𝐅}}{𝐅}$$
(16)
In order to check the validity of the quoted relation (Eq. (16)), I have performed numerical experiments. This was done similarly to Del Popolo (1996b) by evolving (now) 100000 points (stars) acting under their mutual gravitational attraction. From the evolved positions and velocities of the stars, $`\frac{d𝐅}{dt}`$ was computed as a function of velocity and force, similarly to Ahmad & Cohen (1974), and then compared with Eq. (16) as I shall describe in the following. 111In a inhomogeneous system, similarly way to what happens in a homogeneous system, $`𝐟`$ depends on $`𝐯`$, $`𝐅`$ and $`\theta `$ (the angle between $`𝐯`$ and $`𝐅`$) while unlike homogeneous systems, $`𝐟`$ is a function of the inhomogeneity parameter $`p`$. The dependence of $`𝐟`$ on $`p`$ is not only due to the functions $`A(p)`$, $`B(p)`$ and to the density parameter $`\alpha `$ but also to the parameter $`\beta =|𝐅|/𝐐_𝐇`$. In fact in inhomogeneous systems the normal field $`Q_H`$ is given by $`Q_H=GM(\alpha B(p)/2)^{2/(3p)}`$, clearly dependent on $`p`$.

## 3 N-body experiments

To calculate the stochastic force in an inhomogeneous system, I used an initial configuration in which particles were distributed according to a truncated power-law density profile:

$$\rho (r)=\rho _0\left(\frac{r_0}{r}\right)^p0rR$$
(17)
(see Kandrup 1980, Del Popolo 1996a). If the velocity distribution is everywhere isotropic then the equation relating the configuration space density $`\rho (r)`$ to the phase space density f(E) is:

$$\rho (r)=4\pi _{U(r)}^0\sqrt{2\left[EU(r)\right]}f(E)𝑑E$$
(18)
where $`U(r)`$ is the potential (normalized to zero at infinity). Eq. (18) may be converted into an Abel integral equation and inverted, giving the phase space density:

$$f(E)=\frac{\sqrt{2}}{4\pi ^2}\frac{d}{dE}_E^0\frac{dU}{\sqrt{UE}}\frac{d\rho }{dU}$$
(19)
(Eddington 1916; Binney & Tremaine 1987).

The initial conditions were generated from the distribution function that can be obtained from Eq. (19) assuming a cut-off radius $`R=1`$, the mass of the system $`M=1`$, $`r_0=0.15`$ 222This is the value I used, remember however that the distribution is scale-free and $`G=1`$. All the particles had equal mass. To have a system whose total mass is contained in a unitary sphere, Eq. (18) was renormalized and consequently also the potential of the system which is obtained from Eq. (18) through Poisson’s equation. The system of 100000 particles was evolved over 150 dynamical times using a tree N-body code (Hernquist 1987). During the evolution of the system the essential quantities such as position, force, etc., for each test point of the system was sampled every $`\frac{1}{20}`$ of a dynamical time (see Del Popolo 1996b, Ahamad & Cohen 1973 for details).

The average of the $`\frac{d|𝐅|}{dt}`$ is a function of velocity, $`v`$, force, $`F`$, and the angle between them. The test of Eq. (16) was performed in a similar way to that of Ahmad & Cohen (1974), namely by integrating out two of the variables and examining $`\frac{d|𝐅|}{dt}`$ against the remaining one (see Ahmad & Cohen 1974). As in Ahmad & Cohen (1974), $`\frac{d|𝐅|}{dt}_{|𝐅|}`$ indicates $`\frac{d|𝐅|}{dt}`$ after integrating out the angle and velocity, while $`\frac{d|𝐅|}{dt}_{|𝐯|}`$ is $`\frac{d|𝐅|}{dt}`$ after integrating out the angle and force. In integrating out the angle, one cannot average over the entire range 0 to $`\pi `$, since that would give zero. Instead, the cosine was averaged from 0 to $`\pi `$/2, and in the numerical experiments only those particles having a cosine in the quoted range were used. In order not to waste the statistics for half the particles the same trick of Ahmad & Cohen (1974) was used, namely when the cosine is in the range of $`\pi /2`$ to $`\pi `$, the sign of $`\frac{d|𝐅|}{dt}`$ is changed and it is counted in the same statistics. This corrensponds to assume that the cosine between $`𝐯`$ and $`𝐅`$ is uniformly distributed, which is what is found in numerical experiments. The average value of the cosine between 0 and $`\pi /2`$ is $`1/2`$.

For a general distribution $`|𝐯|`$ can be calculated as usual:

$$|𝐯|=_0^{\mathrm{}}\frac{f(E)𝐯d𝐯}{f(E)d𝐯}$$
(20)
and $`\frac{d|𝐅|}{dt}`$ can be written, in units of $`\frac{\left(\frac{1}{2}\right)^{\frac{3}{3p}}}{\pi }\alpha ^{\frac{3}{3p}}GM|𝐯|`$, as:

$$\frac{d|𝐅|}{dt}_{|𝐅|}=A(p)B(p)^{\frac{p}{3p}}\frac{L(\beta )}{H(\beta )\beta ^{\frac{2p}{2}}}$$
(21)
In the particular case of a Maxwellian distribution for velocities:

$$\psi =\frac{j^3}{\pi ^{3/2}}exp(j^2|𝐯|^2)$$
(22)
where $`j^2=\frac{3}{2<𝐯^2>}`$, so that:

$$|𝐯|=\frac{2}{\pi ^{1/2}j}$$
(23)
we have that:

$$\frac{d|𝐅|}{dt}_{|𝐅|}=\frac{2^{\frac{p}{p3}}}{\pi ^{3/2}j}A(p)B(p)^{\frac{p}{3p}}\frac{\alpha ^{\frac{3}{3p}}GML(\beta )}{H(\beta )\beta ^{\frac{2p}{2}}}$$
(24)
that expressed in units of $`\frac{2^{\frac{p}{p3}}}{\pi ^{3/2}j}\alpha ^{\frac{3}{3p}}GM`$ , then Eq. (24) becomes:

$$\frac{d|𝐅|}{dt}_{|𝐅|}=A(p)B(p)^{\frac{p}{3p}}\frac{L(\beta )}{H(\beta )\beta ^{\frac{2p}{2}}}$$
(25)
Similarly to Ahamd & Cohen (1974), since to integrate out the force from Eq. (16) one has a divergent result, I consider only particles up to a certain maximum value of the force, $`\beta _{\mathrm{max}}`$: for example in the case $`p=0`$ $`\beta _{\mathrm{max}}=10.7`$, that involves 97% of the particles. As observed by Ahmad & Cohen (1974), any cutoff of the force can be used as long as it is taken into account in both the experiment and the analytic evaluation of $`\frac{d|𝐅|}{dt}_{|𝐯|}`$. Defining:

$$B_1(\beta )=\frac{L(\beta )}{\pi H(\beta )\beta ^{\frac{2p}{2}}}$$
(26)
and

$$B_1(\beta )=\frac{_0^{\beta _{\mathrm{max}}}B_1(\beta )H(\beta )𝑑\beta }{_0^{\beta _{\mathrm{max}}}H(\beta )𝑑\beta }$$
(27)
we find, in units of $`\left(\frac{1}{2}\right)^{\frac{3}{p3}}B1(\beta )\alpha ^{\frac{3}{3p}}GM`$, that:

$$\frac{d|𝐅|}{dt}_{|𝐯|}=A(p)B(p)^{\frac{p}{3p}}v$$
(28)
The results of calculation and numerical experiments are plotted in Fig. 1 and Fig. 2. In Fig. 1, I plot the average value of the time rate of change of the magnitude of the force as a function of the velocity. The solid line refers to the homogeneous case while the dotted and dashed lines refer to the cases $`p=2.5`$ and $`p=4`$, respectively. Crosses represent the experimental points. As shown, experimental points follow a linear relationship and there is a good agreement with the theoretical prediction, (Eq. 21). In Fig. 2, I plot the average value of the time rate of change of the magnitude of the force as the function of the force. As in the previous figure, the solid line refers to the homogeneous case while the dotted and dashed line refers to the cases $`p=2.5`$ and $`p=4`$, respectively. In this case, the dependence is no longer linear: it behaves like $`B(\beta )`$ in the homogeneous case. A comparison with numerical experiments shows that there is a good agreement with the theoretical prediction, (Eq. 28). The situation described in Ahmad & Cohen (1974), that the experimental data were somewhere in between the theoretical curves for the one-particle and the infinite-particle case, is no longer present and the agreement is better, now. This is due to the larger number of particles used in the simulations. The plots show that Chandrasekhar & von Neumann’s theory of dynamical friction in gravitational systems gives a good description of experimental data (solid line and data), and so does the generalization of the quoted theory to inhomogeneous systems (dotted line, dashed line, and respective data). In inhomogeneous systems, Chandrasekhar’s result which relates the frictional force only to the local properties of the background at the position of the object, is no longer true, and friction depends on the global structure of the system. This point is in agreement with Maoz (1993), who showed that in inhomogeneous media the friction, unlike Chandrasekhar’s formula, depends on the global structure of the entire mass density field.

## 4 Conclusions

In this paper, I tested by numerical simulations the results of the Del Popolo & Gambera (1998) paper, dealing with the average value of the time rate of change of the magnitude of the stochastic force in inhomogeneous gravitational systems. In agreement with Ahmad & Cohen (1974), the stochastic theory of dynamical friction developed by Chandrasekhar & von Neumann (1943), in the case of homogeneous gravitational systems, gives a good description of the results of numerical experiments. The stochastic force distribution obtained for inhomogeneous systems, obtained by Del Popolo & Gambera (1998), is also in good agreement with the results of numerical experiments. Finally, in an inhomogeneous background the friction force is actually enhanced relative to the homogeneous case.

## Acknowledgments

I am grateful to E. N. Ercan and G. Mamon for stimulating discussions during the period in which this work was performed. I would like to thank Bo$`\stackrel{˘}{g}azi`$çi University Research Foundation for the financial support through the project code 01B304.


text:
# General features of the energy landscape in Lennard-Jones like model liquids

## I Introduction

The investigation of the topological and metric properties of potential energy surface (PES), often referred to as “energy landscape”, is a useful and powerful tool for studying slow dynamics in condensed matter, especially in those cases where the lack of order (as for example in supercooled liquids) inhibits the use of the analytical tools pertaining to the crystalline state deb\_nature ; land\_angell ; land\_sastry ; land\_buc ; land\_sastry2 ; land\_keyes . The PES approach has been successfully applied to the study of many different interacting systems (glasses, proteins, sheared materials, and so on). The PES approach started with the introduction of the fruitful concept of inherent structures still1 . In the last years, several steps toward a more detailed description of the statistical properties of the PES have been performed, most of them pointing toward a better understanding of the relationship between the landscape properties and the emergent dynamical behavior of the analyzed systems.

Among others, two landscape-based approaches have proven to be particularly stimulating. The first one concerns the detailed analysis of the inherent structures (i.e. the configurations at the minima of potential energy) visited by the system at different temperatures. This method has allowed to clarify many interesting phenomena, as, for example, the thermodynamic picture of the supercooled liquid regime based on the configurational entropy fs\_entropy , the relationship between fragility and properties of inherent structures land\_sastry2 , the analysis of diffusion processes in terms of visited inherent structures land\_keyes ; fabr ; la\_98 , or the interpretation of the effective fluctuation-dissipation temperature in the out-of-equilibrium regime in terms of inherent structures visited during aging fs\_aging , only to cite a few. The second approach is based on the analysis of the eigenvalues (normal modes) of the Hessian at the instantaneous configurations during the dynamic evolution of the system, from here the name instantaneous normal mode approach (for an introduction and an extended application of this method see the works of Keyes and coworkers keyes\_inm ; keyes\_vari ). This approach allowed to relate the emergent diffusive processes to the features of the landscape, opening the way to the interpretation of diffusion in terms of accessible paths in the multidimensional energy surface. Promising steps was obtained i) using simultaneously both the instantaneous normal mode approach and the inherent structure one, in order to identify the relevant slow diffusive directions donati ; lanave , and ii) by analyzing the reaction paths in order to eliminate the non-diffusive unstable modes bembe .

Recently, a further approach has been introduced noi\_sad ; cav\_sad  and applied to the study of supercooled liquidssad\_1 ; doye ; sad\_3 ; sad\_4 ; sad\_5 ; grig ; sadBLJ . This approach is based on the analysis of the saddles of the potential energy surface and has provided new insight in the analysis of the dynamic crossover taking place on lowering the temperature in supercooled liquids. Indeed it allows to characterize the dynamic transition temperature $`T_{MCT}`$ (mode-coupling temperature mct ) as the temperature where the order (fractional number of negative eigenvalues of the Hessian matrix) of the saddles vanishes. This finding suggested the following scenario for the dynamics: above $`T_{MCT}`$ the representative point in the configuration space lies close to the saddles and the relevant dynamic process is the diffusion among multidimensional saddle points, i.e. the diffusion takes place along paths at almost constant potential energy, and the limiting factors to particles diffusion are “entropic”, rather than “energetic”, barriers. On the contrary, below $`T_{MCT}`$ the minimum-to-minimum diffusion processes dominate and the “true” barrier jump controls the diffusive dynamics. A clear landscape-based interpretation of the dynamic behavior of the system is then provided. It is important to mention here that the term “saddles” is not mathematically correct, as the way the saddles have been defined in Ref.s noi\_sad ; cav\_sad  is based on the partition of the configuration space in basins of attraction of the minima of the “pseudopotential”still\_W  $`W=|V|^2`$. It is clear that the absolute minima of $`W`$, located at $`W=0`$, are true saddles of the energy surface (for simplicity of notation we call “saddles” also the minima and maxima of $`V`$) while the local minima of $`W`$ (those with $`W>0`$) correspond to points with (at least) one inflection direction, and are not saddles in mathematical sense, rather they are “shoulders” along the inflection direction. As pointed out by Doye and Wales doye , the local minima of $`W`$, and not the absolute ones, are very often encountered during the minimization procedure. However, as it will be clear soon, the properties of the local and absolute minima of $`W`$ which are actually important in determining the diffusive behavior are exactly the same. For this reason we call the local minima of $`W`$ quasisaddles, to emphasize the fact that they carry the same information as saddles, even if they are geometrically different in nature (for a more detailed discussion see noi\_jcp ; comment ; rensp ).

Besides the landscape picture of the dynamic processes, the study of saddles has also permitted a quantitative characterization of the main features of the PES of liquid systems. Indeed, important PES properties, as the mean energy elevation of saddles from underling minima or the Euclidean distances among saddles, can be inferred from the analysis of saddle properties. It emerges an high regularity of the PES, with few parameters describing the spatial and energetic location of saddles.

In this work we apply the saddle-approach to different model liquids (Lennard-Jones like pair potentials), in order to better understand the relationship between landscape properties and slow dynamics, and in order to evidencing the existence of general features of the PES. The main result of this work is the existence of master curves both for temperature-dependent properties (saddle order vs. $`T`$) and for landscape properties (saddle energy vs. order), once energies and temperatures are normalized to $`T_{MCT}`$. This is a very strict relationship between dynamics and landscape features: differences in the PES for different systems simply define different $`T_{MCT}`$ values, and once scaled by these values, one obtains exactly the same behavior. In other words, it appears that the PESs are very similar, the only differences being the values of few parameters describing them (like the mean elevation barriers $`\mathrm{\Delta }E`$ \- mean elevation of saddles of order one from underlying minima) that lead to different values of dynamical quantities ($`T_{MCT}`$). The last point is of particular importance: for all the systems investigated we obtain that the value of $`T_{MCT}`$ is about $`1/10`$ of the energy barrier $`\mathrm{\Delta }E`$, suggesting a kind of universality in the rearrangement processes governing the diffusion.

## II Models

We numerically investigated four different Lennard-Jones like model systems, all composed of $`N=256`$ particles inside a cubic box with periodic boundary conditions. These are:

1. the modified monatomic Lennard-Jones (MLJ) mlj , at $`\rho `$=$`1.0`$ (hereafter all the quantities will be expressed in LJ reduced units)

$$V_{MLJ}(r)=4ϵ\left[(\sigma /r)^{12}(\sigma /r)^6\right]+\delta V,$$
(1)
where $`\delta V`$ is a (small) many-body term that inhibits crystallization

$$\delta V=\alpha \mathrm{\Sigma }_\stackrel{}{q}\theta (S(\stackrel{}{q})S_0)\left[S(\stackrel{}{q})S_0\right]^2.$$
(2)
$`S(\stackrel{}{q})`$ is the static structure factor, the sum is made over all $`\stackrel{}{q}`$ with $`q_{max}`$$``$$`\mathrm{\Delta }`$$`<`$$`|\stackrel{}{q}|`$$`<`$$`q_{max}`$+$`\mathrm{\Delta }`$, where $`q_{max}`$=7.12$`(\rho )^{1/3}`$ and $`\mathrm{\Delta }`$=0.34, and the values of the parameters are $`\alpha `$=0.8 and $`S_0`$=10.
2. the modified monatomic soft spheres (MSS), at $`\rho `$=$`1.0`$,

$$V_{MSS}(r)=4ϵ(\sigma /r)^{12}+\delta V,$$
(3)
where $`\delta V`$ is defined in Eq. 2.
3. the binary mixture Lennard-Jones $`80`$-$`20`$ (BMLJ) bmlj , at density $`\rho `$=$`1.2`$,

$$V_{BMLJ}(r)=4ϵ_{\alpha \beta }\left[(\sigma _{\alpha \beta }/r)^{12}(\sigma _{\alpha \beta }/r)^6\right],$$
(4)
where the values of the parameters are those of the Kob-Andersen mixture ($`\sigma _{AA}=1`$, $`\sigma _{AB}=0.8`$, $`\sigma _{BB}=0.88`$, $`ϵ_{AA}=1`$, $`ϵ_{AB}=1.5`$, $`ϵ_{BB}=0.5`$);
4. a variant of the binary mixture Lennard-Jones (BMLJ2), at $`\rho `$=$`1.2`$, in which the values of $`\sigma _{AA}`$ and $`\sigma _{BB}`$ were exchanged.

In the case of BMLJ and BMLJ2, the interaction potential is tapered at long distances between $`r_1=2.43\sigma _{AA}r2.56\sigma _{AA}=r_2`$ with the following fifth-order smoothing function $`𝒯(r)=1+(r_1r)^3(6r^2+(3r+r_1)(r_15r_2)+10r_2^2)\mathrm{}(r_2r_1)^5`$. In this way the potential, the forces and their derivatives are continous, the energy can be kept constant to better than $`1/10^5`$ over $`100`$ millions of time steps. The MLJ and MSS potential have been simply cut and shifted at 2.5$`\sigma `$.

We performed standard molecular dynamics simulations at equilibrium ($`NVE`$ ensemble), in a temperature range from $`T=2`$ down to the lowest temperature that can be equilibrated in the MD run (this temperature is strongly model dependent). Along the equilibrium molecular dynamics trajectories at a given temperature we analyzed the properties of i) the instantaneous configurations; ii) the inherent structures (minima); and iii) the saddle configurations. About $`1000`$ configurations have been analyzed for each temperature and for each system. The inherent structures associated to instantaneous configurations are obtained by a conjugate-gradient minimization procedure on the total potential energy. For saddles, a similar minimization procedure has been applied to the pseudo-potential $`W=|V|^2`$. The tapering of the BMLJ and BMLJ2 potentials allows the minimization procedures of both $`V`$ and $`W`$ to work correctly as they are not affected by small discontinuities in the derivative of $`V`$ and $`W`$. The importance of avoiding discontinuities in order to obtain good $`W`$ minimization has been recently underlined in Ref. sad\_5  where the LBFGS algorithm LBFGS  was used. However to obtain good minimizations of $`W`$, even for a ”small” system of $`256`$ particles (i.e. 768 dimensions), is a stiff problem. We tested different minimization algorithms (steepest-descent, Gauss-Newton, preconditioned conjugate gradient, Levenberg-Marquardt numrec ) but they eventually stick in some points of the configuration space, where the algorithm decrease more and more the step size, and the search becomes inefficient and possibly stops. Different algorithms usually stick in different points. Sometimes the same algorithm who stuck in a given point can be effective in overcoming the critical situation if a larger step is used. Therefore, in the present work, a complex flow chart with various algorithms was used to obtain good minima (the details of the numerical algorithms will be presented elsewhere MS1 ). We want to remark that in this way the calls to the function $`W`$ are always less than $`3500`$ (average $`1500`$) and less than $`1000`$ (average $`200`$) to the derivative of $`W`$.

For all the analyzed configuration points (instantaneous, minima and saddles) we store the energies per particle ($`e`$, $`e_{_{IS}}`$ and $`e_s`$ respectively), and for instantaneous and saddles we also determine their order $`n`$ and $`n_s`$, defined as the fractional number of negative eigenvalues of the Hessian, i.e. the absolute number of negative curvatures over $`3N`$ (for inherent structures one obviously has $`n_{_{IS}}`$=$`0`$).

## III Saddles and quasisaddles

First of all we focus our attention on the differences between saddles (absolute minima of $`W`$) and quasisaddles (local minima of $`W`$). As an example, Fig. 1 shows, for the case of BMLJ2 model, the histogram of the value of the pseudopotential $`W`$ at the minima ($`6000`$ configurations analyzed at $`T=2`$). The values of $`W`$ at the minima are normalized to the values at the corresponding instantaneous configurations, i.e. to the value of $`W`$ before starting the $`W`$-minimization procedure. We observe two very well distinct regions: the one with higher $`W`$ values corresponds to local minima of $`W`$ (quasisaddles), the lower one corresponds to absolute minima (true saddles). The non-zero values of $`W`$ on the low-$`W`$ peak is due to the finite precision and/or threshold employed in the minimization procedure. A closer inspection of the eigenvalues of the Hessian shows that the quasisaddles are points with only one extra zero eigenvalue comment  (besides the three connected to the global translations), corresponding to an inflection one-dimensional profile along the corresponding eigenvector. The fact that in the plot the two regions are well separated, allows to discriminate true and false saddles in a clear way. On the contrary, no clear separation has been found between saddles and quasisaddles from the analysis of the eigenvalues: due to the finite precision the found eigenvalues relative to the inflection points are different from zero of the same amount of the lowest frequency eigenvalues of real vibrational (or diffusive) modes. As it is evident from Fig. 1, true-saddles are very few and their number are found to decrease on lowering the temperature (e.g. for BMLJ2 in Fig. 1 about $`5\%`$ at $`T=2`$, and for BMLJ about $`2\%`$ at $`T=2`$ and less than $`1\%`$ at $`T=0.48`$).

An interesting observation arises from the analysis of the behavior of the $`T`$-dependence of the number of negative curvatures in the ”true” saddles and in the quasisaddles separately. In Fig. 2 the saddle order is shown as a function of the temperature using only the true- (full symbols) and the quasi- (open symbols) saddles, for the cases of BMLJ (triangles) and BMLJ2 (squares) models (we note that in the BMLJ2 case, due to the appearance of crystallization, the data are available only for $`T1`$). The coincidence between the two set of data indicates that, as far as the temperature dependence of their characteristics (order and energy) is concerned, quasisaddles and true saddles share the same properties. Also other properties, as for example the spectral features (i.e. the density of vibrational states), of quasi-saddles and true-saddles are found indistinguishable sadBLJ . This finding suggests that, no matter if saddles or quasisaddles, the minimization of $`W`$ leads to points of the PES that are relevant for a landscape-based interpretation of the slow dynamics of the system: the order extrapolates to zero at the mode-coupling temperature $`T_{MCT}`$ (see Table 1 for the values of $`T_{MCT}`$, estimated from diffusivity data, for the different models), indicating that at this temperature the properties of the landscape probed by the system manifest a kind of discontinuity (the number of open directions, related to the saddle order, goes to zero and the dynamical processes change their characteristics). In other words, the minimization of $`W`$ seems to be a good method to get ride of the fast degrees of freedom and to keep information only on the slow degrees relevant for the slowing down of the dynamics taking place in supercooled regime.

## IV General features of the PES

We now turn our attention to the existence of common features among the different model systems analyzed.

### IV.1 $`T`$-dependent properties

As already pointed out in Ref. noi\_sad ; noi\_jcp , the (quasi-) saddle order, $`n_s`$, vanishes as $`T`$ approaches $`T_{MCT}`$ from above. At a first sight, it seems that the specific behavior of $`n_s(T)`$ is a model-dependent property (see Fig. 2). However, we observe that after the scaling the temperature scale by a specific sample dependent quantity, i. e. by $`T_{MCT}`$, all the models behave similarly. In Fig. 3 the saddle order $`n_s`$ is reported as a function of reduced temperature $`T/T_{MCT}`$. All the curves for the different systems collapse into a single master curve. The latter can be fitted by a power law

$$n_s=\overline{n}\left(\frac{T}{T_{MCT}}1\right)^\gamma ,$$
(5)
with $`\gamma =0.85`$ and $`\overline{n}=0.025`$ (in the fitting procedure, the values of $`T_{MCT}`$, reported in Table1, are kept fixed to the ones derived by the fit of the power-law behavior of the diffusion coefficient). A similar master plot is obtained also for the relation between the saddle energy and the temperature. These results suggest a universal behavior (at least for the LJ-like model systems analyzed here): at a given reduced temperature $`T^{}=T/T_{MCT}`$ all the systems visit saddles with the same properties (hereafter we will indicate with “” the temperature and the energy scaled by $`T_{MCT}`$). One could conjecture that this universality is due to the repulsive part of the pair potential $`r^{12}`$ (common to all the systems), that dominates over the attractive one at the studied densities. However, the facts that the curves superimpose each other quite well in the whole temperature range and that non-LJ systems (as, for example, the Morse potential - see the next section) show a similar behavior, seems to indicate that the observed universality is not trivially related to the repulsive part of the interaction potential. Finally, we want to remark that the small value of $`\overline{n}`$ indicates that even at temperature twice that of the MCT critical point, the system is visiting saddles of low order ($`n_s0.025`$) , so indicating that at $`T=2T_{MCT}`$ the closest saddle, according to the partitioning defined by the minimization of $`W`$, is far below the top of the landscape.

### IV.2 Energy barriers and $`T_{MCT}`$

The existence of common and general features of the PES emerges in a clear way from the comparative analysis of the energy and of the order of the saddles. In Fig. 4 part A the energy elevation $`\mathrm{\Delta }e_s`$=$`e_se_{_{IS}}`$ of the saddles from the underling minima is plotted as a function of the saddle order $`n_s`$ for the different investigated models. As already observed noi\_sad , there exists a proportionality between these two quantities, indicating a simple organization of the PES: saddles are equally spaced in energy over the minima. The slopes of the different straight lines in Fig. 4 determine the elementary energy elevation $`\mathrm{\Delta }E`$ of saddles of order $`n`$ from saddles of order $`n1`$:

$$\mathrm{\Delta }E=\frac{1}{3}\frac{d(e_se_{_{IS}})}{dn_s},$$
(6)
where the factor $`3`$ is due to the fact that energies are per particles ($`N`$) and the fractional order per degrees of freedom ($`3N`$).The values of $`\mathrm{\Delta }E`$ obtained for the various systems are reported in Table 1. A possible explanation of the linear relationship observed in Eq. 6 is that there exist in the system several spatially uncorrelated rearranging regions, each experiencing a mean barrier energy $`\mathrm{\Delta }E`$. In other words, if the system as a whole lies on a saddle of order $`m`$, this is due to the fact that there are $`m`$ uncorrelated subsystems each one visiting a saddle of order 1. The analysis of the specific atomic motion associated to these saddles, needed to assess or disprove the validity of this hypothesis, is beyond the aim of the present work.

A very interesting and surprising result is obtained by scaling the energy values reported in Fig. 4 part A to the mode-coupling temperature $`T_{MCT}`$ ($`K_B=1`$), obtaining again a single master curve (see Fig. 4 part B). The landscapes of different systems seem to share common features, with only one parameter describing the organization of saddles, i. e. the mean elevation $`\mathrm{\Delta }E`$, that becomes an universal parameter ($`\mathrm{\Delta }E^{}=\mathrm{\Delta }E/T_{MCT}9÷10`$) once normalized to the mode-coupling temperature (see the last column of Table 1). In other words, all the models have the common property that the elementary barrier height is about $`10`$ times the critical temperature $`T_{MCT}`$:

$$\mathrm{\Delta }E10T_{MCT}.$$
(7)
This relation have been numerically proved for the four potential models investigated here. The same relation also holds for another LJ-like model, the binary mixture soft-sphere model (BMSS) investigated in Ref. grig  (at $`\rho =1`$). This observation gives further support to the universality of Eq. 7. If this is a particular characteristic of Lennard-Jones like models or a general feature of a more wide class of simple liquids is a open and interesting question which remains to be answered.

We can try to give a first answer to this question analyzing the available data in the literature for other systems. To our knowledge, besides the Lennard-Jones like systems, a saddle-based analysis has been performed only for the Morse potential sad\_4 . The Morse potential, used in Ref. sad\_4 , is defined as $`V_\alpha (r)=ϵ[1\mathrm{exp}(\alpha (1r/r_e))]^2ϵ`$, where $`ϵ`$ is the well depth, $`r_e`$ is the interparticle distance and the parameter $`\alpha `$ is inversely correlated to the range of the potential. Differently from soft-spheres and LJ, the Morse potential is finite as $`r0`$. Unfortunately, equilibrium simulation based on the Morse potential are difficult, since the undercooled system crystallizes easily. Therefore simulations reported in Ref. sad\_4  have been performed only well above $`T_{MCT}`$. It was found that the larger the value of $`\alpha `$ is , the further the distance between the temperature of the lowest non-crystalline simulation and $`T_{MCT}`$ is. In this study, a linear dependence between $`n_s`$ and $`e_s`$ have been observed and the values of $`de_s/dn_s`$ normalized to $`T_{MCT}`$ are in agreement with Eq. 7 for the three smaller $`\alpha `$ values $`\alpha =4,5`$ and $`6`$ ($`\mathrm{\Delta }E^{}`$ are in the range $`9.3÷10.5`$ nota\_morse ). For the two highest $`\alpha `$ values, $`\alpha =9`$ and $`12`$, the reported values for $`\mathrm{\Delta }E^{}`$ are quite different ($`4.6`$ and $`3.5`$ respectively). Further studies, for example focussing on binary mixture systems, are requested to find out if such discrepancy is due to an approximate determination of $`T_{MCT}`$ for $`\alpha =9`$ and $`12`$ (which was obtained by extrapolating $`n_s(T)`$ from a temperature region where $`n_s`$ is far away from zero, $`n_s(T)0.2`$). Uncertanties in the estimates of $`T_{MCT}`$ at large $`\alpha `$ are also consistent with the unexpected non-monotonic dependence of $`T_{MCT}`$ with $`\alpha `$ reported in Ref. sad\_4 . We conclude that, for all $`\alpha `$ values for which the reliability of the data is unquestionable, the Morse potential landscape shares the same characteristic of those of the LJ-like potentials.

In all the other model systems studied in the literature we do not have a direct information on the saddle energy elevation. However, the existence of a well defined barrier energy scale $`\mathrm{\Delta }E`$ in the PES is expected to control the activation processes at low temperature, giving rise to an Arrhenius behavior of the transport properties at temperatures below $`T_{MCT}`$. The existence of Arrhenius law in LJ-like systems - that are basically “fragile”, in the Angell classification scheme land\_angell  \- would be, per se, surprising (however, the degree of fragility of LJ systems is a matter of debate angell\_pisa ).

The simulations below $`T_{MCT}`$ are very difficult to perform, due to the extremely long relaxation times in this regime and a direct inspection of the expected Arrhenius behavior is not easy to pursuit. Only very recently such a kind of analysis has been performed for the BMLJ model at $`\rho =1.2`$ sastry\_pisa . In that work an Arrhenius behavior was actually found in the temperature dependence of the diffusion coefficient below $`T_{MCT}`$ : $`D\mathrm{exp}(\mathrm{\Delta }E_{Arr}/T)`$ (we use the symbol $`\mathrm{\Delta }E_{Arr}`$ for the activation energy in the Arrhenius law of the diffusivity, to distinguish it from the energy barrier $`\mathrm{\Delta }E`$ determined from the saddles analysis of the PES), with a value of $`\mathrm{\Delta }E_{Arr}8.1`$. The observed Arrhenius behavior is somewhat surprising in this “fragile” liquid models, and seems to indicate that close to $`T_{MCT}`$ activated processes start to be relevant and dominate the dynamics. However, the value of the activation energy $`\mathrm{\Delta }E_{Arr}`$ found in Ref. sastry\_pisa  is not equal to the elementary barrier energy $`\mathrm{\Delta }E`$ estimated from the saddles analysis (see Table 1), but it is about twice that value: $`\mathrm{\Delta }E_{Arr}/\mathrm{\Delta }E1.9`$. Re-analyzing our data for the MLJ model (for which we have few thermodynamic points equilibrated close to but below $`T_{MCT}`$), we find that the above reported ratio is compatible with MLJ data (see Fig. 5), even if statistic is poorer than that of BMLJ case and the equilibrium condition is not fully satisfied by the lowest two temperature points. If such observation has general validity, then Arrhenius behavior should be observed below $`T_{MCT}`$, with an activation energy value about $`2`$ times the value of the elementary saddle energy barrier \[so obtaining a value of reduced barrier energy (normalized to $`T_{MCT}`$) $`\mathrm{\Delta }E_{Arr}^{}18÷20`$\]. The origin of this factor two needs to be further clarified. To this aim, it is important to underline that the ”effective” energy barriers for activated processes as seen by the dynamics (i. e. those entering in the Arrhenius law for the diffusivity) can be higher than the minimum-to-saddle energy difference (as measured directly by analyzing the PES). This can be due to the fact that the true diffusive path in the landscape demic  could pass higher in energy with respect to the saddle point, in order, for example, to minimize the minimum-to-minimum path length (i. e. for entropic reasons). In this respect, it is worth to mention that a non-coincidence between the relaxation times determined either through MD simulations or through the direct inspection of the PES has been observed in the simulation of a model protein during the folding process torcini . In particular, the results in Ref. torcini  indicates that the effective saddle height is larger than the actual one.

Having in mind that $`\mathrm{\Delta }E_{Arr}^{}2\mathrm{\Delta }E^{}`$ and that $`\mathrm{\Delta }E^{}10`$ (i.e. $`\mathrm{\Delta }E_{Arr}^{}20`$), we can try to analyze what is observed for other model potentials existing in the literature where the $`D(T)`$ has been determined. We found three different models for which a low temperature analysis of $`D(T)`$ has been performed via molecular dynamics: i) The BKS-silica model horbac , for which the values of $`\mathrm{\Delta }E_{Arr}^{}`$ are $`16.2`$ and $`18.0`$, for the self diffusion of $`O`$ and $`Si`$ respectively; ii) the Lewis and Wahnström ortho-terphenyl model mossa , for which the temperature dependence of the molecular center of mass diffusion coefficient at five different densities give values of reduced barrier energy $`\mathrm{\Delta }E_{Arr}^{}20÷28`$ (except the lowest density that gives a value of about $`10`$); iii) The SPC/E-water model starr , for which one finds $`\mathrm{\Delta }E_{Arr}^{}40`$. Table 2 summarizes the known results on energy barrier heights estimated from saddles and from Arrhenius low-temperature dependence of diffusivity. The values for MLJ, MSS, BMLJ and BMLJ2 are from the present work, except the $`\mathrm{\Delta }E_{Arr}^{}`$ for BMLJ that is obtained from Ref. sastry\_pisa . In future works we will try to determine the saddle-barriers $`\mathrm{\Delta }E^{}`$ for non-LJ systems (the last three systems in the Table), in order to have a better understanding of the diversity of the different landscapes. In conclusion, besides the case of water, the other systems seem to be in agreement with the findings of this work (the values of the reduced barrier energies are of the same order), evidencing a quite general universality of the observed relations. A deeper understanding of the differences among various model liquids deserves further investigations.

## V Conclusions

In conclusion, despite complex and disordered in nature, the simple liquid PES seems to exhibit few general and regular features, useful both to bring important insight for the understanding of the relevant diffusion processes taking place in supercooled liquids and to construct simplified PES models. The main findings of the present work can be summarized as:

* the coincidence between the temperature dependence of the quasisaddles and of the true saddles properties;
* the existence of master curves for saddle properties, once energies and temperatures are rescaled by the mode coupling critical temperature $`T_{MCT}`$;
* the existence of a universal relationship between the mode-coupling temperature and the mean energy barrier height $`\mathrm{\Delta }E10T_{MCT}`$, that seems to extend beyond the class of the Lennard-Jones like models analyzed here.

Finally, we would like to point out that it already exists in the literature an hint on the existence of a linear relationship between $`\mathrm{\Delta }E_{Arr}`$ and the mode coupling critical temperature. Indeed, in a large class of glassy system one experimentally observes a linear relationship between the glass transition temperature $`T_g`$ and the infinite-frequency shear modulus $`G_{\mathrm{}}`$ nemilov : $`T_gG_{\mathrm{}}`$. If we use the findings of our work ($`\mathrm{\Delta }E_{Arr}^{}10`$, i.e. $`\mathrm{\Delta }E_{Arr}10T_{MCT}`$) and we allow ourselves to confuse $`T_g`$ with $`T_{MCT}`$, the following relation emerges: $`\mathrm{\Delta }E_{Arr}G_{\mathrm{}}`$. This relation is the prescription of the “shoving model” introduced thirty years ago by Nemilov nemil\_68  and recently put in a more rigorous form by Dyre et al. dyre . The validity of the proportionality between $`\mathrm{\Delta }E_{Arr}`$ and $`G_{\mathrm{}}`$ has been proved for different glasses, and, together with the linear relationship between $`T_g`$ and $`G_{\mathrm{}}`$, give further support to the finding of the present work, i. e. the apparent universality of the ratio $`\mathrm{\Delta }E_{Arr}/T_{MCT}`$.

###### Acknowledgements.

We acknowledge support from INFM, PRA GenFDT, MURST COFIN2002 and FIRB. G.R. thanks J.C. Dyre for useful discussions.