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# The EPR Argument in a Relational Interpretation of Quantum Mechanics

## 1 Introduction

The controversial nature of observation in quantum mechanics has been at the heart of the debates on the foundations of the theory since its early days. Unlike the situation in classical theories, the problem of how and where we should localize the boundary between systems that observe and systems that are observed is not merely a practical one, nor has there been a widespread consensus on whether there is some fundamental difference between the two classes of systems. The emphasis on the reference to an appropriate observational context, in order for most properties of quantum mechanical systems to be meaningful, has been for example the focus of Bohr’s reflections on the foundations of quantum mechanics, and the attention to this level of description has been inherited to a certain extent even by those interpretations of the theory that urged to go well beyond the Copenhagen standpoint.

Although these controversies deal primarily with the long-studied measurement problem, we are naturally led to ask ourselves whether a deeper emphasis on the role of the observer might suggest new directions also about nonlocality. The celebrated argument of Einstein, Podolsky and Rosen (EPR) for the incompleteness of quantum mechanics turns essentially on the possibility for an observer of predicting the result of a measurement performed in a spacetime region that is supposed to be isolated from the region where the observer is localized. The quantum mechanical description of a typical EPR state, however, prevents from conceiving that result as simply revealing a preexisting property, so that the upshot of the argument is the alternative between completeness and locality: by assuming the former we must give up the latter, and viceversa. 111Clearly both options are available here since we restrict our attention to the EPR argument. But after the Bell theorem, it is a widespread opinion that the only viable option for ordinary quantum mechanics is in fact the first. It then turns out rather natural to ask whether, and to what extent, taking into due account the fact that quantum predictions are the predictions of a given observer affects remarkably the structure and the significance of the argument.

The ordinary EPR argument is formulated in nonrelativistic quantum mechanics, whose symmetries constitute a Galilei semigroup. Therefore, an obvious form of observer dependence that must be taken into account is the frame dependence that must enter into the description when the whole framework of the EPR argument is embedded into the spacetime of special relativity. It can be shown that a relativistic EPR argument still works and, as a consequence, events pertaining to a quantum system may ‘depend’ on events pertaining a different quantum system localized in a space-like separated region. 222Clearly there is no consensus on what a reasonable interpretation of this ‘dependence’ might be, but a thorough discussion of this point is beyond the scope of the present paper. However, in the relativistic EPR argument, a special attention must be paid to the limitations placed by this generalization to the attribution of properties to subsystems of a composite system: the lesson of a relativistic treatment of the EPR argument lies in the caution one must take when making assumptions on what an observer knows about the class of quantum mechanical events taking place in the absolute elsewhere of the observer himself. Such observer dependence is essentially linked to the space-like separation between the regions of the measurements and prevents from using a property-attributing language without qualifications; an analysis of these limitations shows that the relativistic EPR argument does not in fact support the widespread claim that nonlocality involves an instantaneous creation of properties at a distance. 333See (, ); for an analysis of the relevance of this fact to the status of superluminal causation in quantum mechanics, see .

It must be stressed that this argument implies by itself no definite position about the existence of such influences in the physical world: it involves only the logical compatibility between the idea of action-at-a-distance and the special relativistic account of the spacetime structure. More generally, what the argument is meant to point out is the necessity of a shift to the relativistic regime, in order to rigorously assess whether some frequently stated claims about the metaphysical consequences of the EPR argument are really consistent with spacetime physics.

But according to a recent relational interpretation of quantum mechanics, advanced by Carlo Rovelli (), we need not shift to a fully relativistic quantum theory to find a fundamental form of observer dependence. In this interpretation, the very notion of state of a physical system should be considered meaningless unless it is not understood as relative to another physical system, that plays temporarily the role of observer: when dealing with concrete physical systems, it is the specification of such observer that allows the ascription of a state to a system to make sense, so that, to a certain extent, by a relational point of view the selection of such observers features in quantum theory as the specification of a frame of reference does in relativity theory. In the following section the relational interpretation will be sketched, whereas in section 3 a relational analysis of the (relativistic) EPR argument will show that whether the ordinary conclusion of the argument - quantum mechanics is either incomplete or nonlocal - holds or not with respect to a given observer depends on the frame of reference of the latter. In the final section we will briefly discuss the consequences of this analysis for the so called ‘peaceful coexistence thesis’ concerning the relation between quantum theory and relativity theory.

## 2 Relational quantum mechanics and the observer dependence of states

In the relational interpretation of quantum mechanics, the relativistic frame dependence of an observer’s predictions is not the only source of observer dependence in quantum mechanics: a fundamental form of observer dependence is detected already in non-relativistic quantum mechanics and that concerns the very definability of physical state. In the relational interpretation, the notion of absolute or observer independent state of a system is rejected: it would make no sense to talk about a state of a physical system without referring to an observer, with respect to which that state is defined (). Although the analysis of its assumptions and its consequences is developed within non-relativistic quantum mechanics, this claim is somehow reminiscent of the Einsteinian operational critique of the absolute notion of simultaneity for distant observers, and the main idea underlying the interpretation is put forward by analyzing the different accounts that two observers give of the same sequence of events in a typical quantum measurement process.

Let us consider a system $`S`$ and a physical quantity $`Q`$ that can be measured on $`S`$. We assume that the possible measurement results are two, $`q_1`$ and $`q_2`$ (for simplicity the spectrum of $`Q`$ is assumed to be simple and non-degenerate). The premeasurement state of $`S`$ at a time $`t_1`$ can then be written as $`\alpha _1\varphi _{q_1}+\alpha _2\varphi _{q_2},`$ with $`\alpha ,\beta `$ complex numbers such that $`|\alpha _1|^2+|\alpha _2|^2=1.`$ If we suppose that a measurement of $`Q`$ is performed and the measurement result is $`q_2,`$ according to ordinary quantum mechanics, at a postmeasurement time $`t_2`$ the state of $`S`$ is given by $`\varphi _{q_2}.`$ Let $`O`$ be the observer performing the measurement; the sequence that $`O`$ observes is then

$$\underset{t_1}{\underset{}{\alpha _1\varphi _{q_1}+\alpha _2\varphi _{q_2}}}\underset{t_2}{\underset{}{\varphi _{q_2}}}$$
(1)
Let us now consider how a second observer $`O^{}`$ might describe this same measurement process, concerning in this case the composite system $`S+O.`$ We denote by $`\psi _{init}`$ the premeasurement state of $`O`$ and by $`\psi _{q_1}`$ and $`\psi _{q_2}`$ respectively the eigenstates of the pointer observable (namely the states that correspond to recording the $`Q`$-measurement results $`q_1,q_2`$). The premeasurement state of $`S+O`$ at $`t_1,`$ belonging to the tensor product Hilbert space $`_𝒮_𝒪`$ of the Hilbert spaces $`_𝒮`$ and $`_𝒪`$ associated to $`S`$ and $`O`$ respectively, is then expressed as

$$\psi _{init}(\alpha _1\varphi _{q_1}+\alpha _2\varphi _{q_2});$$
(2)
if $`O^{}`$ performs no measurement, by linearity (2) at $`t_2`$ becomes

$$\alpha _1\psi _{q_1}\varphi _{q_1}+\alpha _2\psi _{q_2}\varphi _{q_2}.$$
(3)
The measurement process, as described by $`O^{},`$ is then given by the sequence

$$\underset{t_1}{\underset{}{\psi _{init}(\alpha _1\varphi _{q_1}+\alpha _2\varphi _{q_2})}}\underset{t_2}{\underset{}{\alpha _1\psi _{q_1}\varphi _{q_1}+\alpha _2\psi _{q_2}\varphi _{q_2}}}.$$
(4)
So far $`O^{}`$ may only claim that the states of $`S`$ and the states of $`O`$ are suitably correlated. But let us suppose now that $`O^{}`$, at time $`t_3>t_2`$ performs on $`S`$ a measurement of $`Q`$. Since we are dealing with the two different observers $`O`$ and $`O^{}`$, it is natural to ask what general consistency condition we should assume to hold for the different descriptions that $`O`$ and $`O^{}`$ might give of the measurement process. In the present situation, such a condition can be the following: if $`S`$ at a time $`t`$ is in an eigenstate $`\psi _q`$ of an observable $`Q`$ relative to $`O`$, the observer $`O^{}`$ that measures $`Q`$ on $`S`$ at $`t^{}>t`$ (with no intermediate measurements, between $`t`$ and $`t^{}`$, of observables that are not compatible with $`Q`$) will find the eigenvalue belonging to $`\psi _q`$: therefore $`S`$ will be in the state $`\psi _q`$ also relative to $`O^{}`$ (we will return later to the general form that this consistency condition assumes). Therefore, the state of $`S+O`$ at $`t_3`$ relative to $`O^{}`$ will be $`\psi _{q_2}\varphi _{q_2},`$ since at $`t_2`$ the state of $`S`$ relative to $`O`$ had been reduced to $`\varphi _{q_2}.`$ If we now compare (1) and (4), we see that $`O`$ and $`O^{}`$ give a different account of the same sequence of events in the above described measurement: at $`t_2`$ $`O`$ attributes to $`S`$ the state $`\varphi _{q_2},`$ whereas $`O^{},`$ that views $`S`$ as a subsystem of $`S+O,`$ attributes to $`S`$ the state $`\alpha _1\varphi _{q_1}+\alpha _2\varphi _{q_2}.`$

The most general assumption of the relational interpretation of quantum mechanics can be then summarized as follows: the circumstance that there are different ways in which even a simple quantum mechanical process like the measurement above can be described by different observers suggests then that this relational aspect might be not an accident, but a fundamental property of quantum mechanics. In addition to this, the relational interpretation makes a pair of further assumptions, concerning respectively the universality and the completeness of quantum mechanics.

1. All physical systems are equivalent.

No specific assumption is made concerning the systems that are supposed to act as observers, except that they must satisfy the laws of quantum mechanics: being observer is not a property fixed once and for all for a privileged class of physical systems, permanently identifiable as ‘observation systems’ and clearly separable from the rest of physical systems (, p.1644), nor is it implicitly assumed that such observation systems are conscious entities.

2. Relational quantum mechanics is a complete physical theory.

The general circumstance that different observers may give different accounts of the same processes is no sign of any fundamental incompleteness of quantum mechanics, but is simply the consequence of a relational meta-assumption, according to which there is no ‘absolute’ or ‘from-outside’ point of view from which we might evaluate the states of a physical system or the value of quantities measurable on that system in those states. “Quantum mechanics can therefore be viewed as a theory about the states of systems and values of physical quantities relative to other systems. \[…\] If the notion of observer-independent description of the world is unphysical, a complete description of the world is exhausted by the relevant information that systems have about each other.” (, p. 1650).

One might be tempted to describe the situation above simply by saying that the difference between $`O`$ and $`O^{}`$ is that $`O`$ knows at $`t_2`$ what the state of $`S`$ is whereas $`O^{}`$ does not, and it is for this reason that $`O^{}`$ attributes to $`S`$ a superposition state, namely an informationally ‘incomplete’ state. The problem with this position, however, is that it implicitly assumes the ‘absolute’ viewpoint on states of physical systems, namely just the viewpoint that the relational interpretation urges to reject as implausible. Moreover, on the basis of the above account, one might draw a general distinction between a description and an observation of a system $`S`$ by an observer $`O`$: in the former case, a ‘description’ of $`S`$ involves no interaction between $`O`$ and $`S`$ at the time in which $`O`$ describes $`S,`$ although it is still necessarily based on some prior interaction between $`S`$ and other systems. On the other hand, we may say that $`O`$ ‘observes’ $`S`$ when $`O`$ actually measures some relevant physical quantity on $`S`$: it is clear that, in this case, there is an interaction between $`S`$ and $`O`$ that occurs exactly when $`O`$ is said to ‘observe’ $`S.`$

If we return to our specific example, we might consider the ‘description’ that $`O^{}`$ gives of $`S`$ at a given $`t`$ in terms of correlation properties of the system $`O+S`$ as the maximal amount of information on the measurement process involving $`S`$ and $`O`$ that is available to $`O^{}`$ in absence of interaction at $`t`$ between $`O^{}`$ and the composite system $`O+S.`$ So let us recall the sequence (4) of events. $`O^{}`$ is supposed to perform no measurement in the time interval $`[t_1,t_2]`$ and thus can ‘describe’ the state of $`S`$ at $`t_2`$ only through some observable $`C_{(O,S)}`$ (defined on $`_𝒮_𝒪`$), that tests whether $`O`$ has correctly recorded the result of the measurement on $`S.`$ The eigenvalues of $`C_{(O,S)}`$ are simply $`1`$ and $`0`$. The states $`\psi _{q_1}\varphi _{q_1},`$ $`\psi _{q_2}\varphi _{q_2}`$ turn out to be eigenstates belonging to the eigenvalue $`1`$ \- the record was correct - whereas the states $`\psi _{q_1}\varphi _{q_2},`$ $`\psi _{q_2}\varphi _{q_1}`$ turn out to be eigenstates belonging to the eigenvalue $`0`$ \- the record was incorrect, namely

$`C_{(O,S)}\psi _{q_1}\varphi _{q_1}=\psi _{q_1}\varphi _{q_1},`$ $`C_{(O,S)}\psi _{q_1}\varphi _{q_2}=0`$
$`C_{(O,S)}\psi _{q_2}\varphi _{q_2}=\psi _{q_2}\varphi _{q_2},`$ $`C_{(O,S)}\psi _{q_2}\varphi _{q_1}=0.`$
On the basis of the above account, the consistency requirement that we mentioned earlier, and that concerns the relation between different descriptions of the same event given by different observers, appears rather natural: it can be expressed as the requirement that if the only information available to $`O^{}`$ is that $`O`$ has measured $`Q`$ on $`S`$ but the result is unknown, the results that $`O^{}`$ obtains by performing a $`C_{(O,S)}`$-measurement and a $`Q`$-measurement must be correlated (, pp. 1650-2).

## 3 A relational analysis of the EPR argument

An ideal place to look at to see how a relational approach might change the ‘absolute’ view of quantum mechanical states is just the framework in which the EPR argument is usually developed (, ).

The physical framework common to all variants of this argument involves a two-particles’ system, whose subsystems interact for a short time and then separate. The original formulation of the EPR argument takes into account a pair of quantities for each particle, such in a way that the members of each pair are mutually incompatible. We will take into account the usual non-relativistic Bohm version of the original argument, formulated as a spin correlation experiment, and in a simplified form that deals with just one quantity for each particle (). The assumptions of the argument will be slightly rephrased as compared to the widespread formulation, but this rephrasing does not substantially affect the argument.

1. Reality

If, without interacting with a physical system $`S,`$ we can predict with certainty - or with probability one - the result $`q`$ of the measurement of a quantity $`Q`$ performed at time $`t`$ on $`S,`$ then at a time $`t^{}`$ immediately after $`t,`$ there exists a property - associated with $`q`$ and denoted by $`[q]`$ \- that is actually satisfied by $`S`$: any such property is said to be an objective property of $`S.`$
2. Completeness

Any physical theory $`T`$ describing a physical system $`S`$ accounts for every objective property of $`S.`$
3. Locality

No objective property of a physical system $`S`$ in a state $`s`$ can be influenced by measurements performed at a distance on a different physical system.
4. Adequacy

The statistical predictions of quantum mechanics are correct.

A word of comment on the formulation of the Reality condition is in order. As is expected, the notion of an objective property $`[q]`$ of a physical system $`S`$ is equivalent to the notion of $`S`$ having $`[q]`$ no matter whether $`Q`$ is measured on $`S`$ or not. Clearly $`S`$ may have non-objective properties such as, for instance, ‘correlation’ properties: certain possible values of a quantity $`R`$ measurable on $`S`$ are correlated to possible values of a quantity pertaining the pointer of an apparatus that is supposed to measure $`R`$ on $`S.`$ Obviously $`S`$ cannot be said to have such properties independently from any measurement (actual or not) of $`Q.`$

The experimental situation considered (often called an EPR-Bohm correlation experiment) involves a two spin-1/2 particles’ system $`S_1+S_2`$ prepared at the source in the singlet state. If we focus only on the spin part, such state of $`S_1+S_2`$ can be written for any spatial direction $`x`$ as

$$\frac{1}{\sqrt{2}}[\varphi _{1,x}(+)\varphi _{2,x}()\varphi _{1,x}()\varphi _{2,x}(+)],$$
(5)
where:

* $`\varphi _{i,x}(\pm )`$ is the eigenvector of the operator $`\sigma _{i,x},`$ representing spin up or down along the direction $`x`$ for the particle $`i=1,2;`$
* $`\varphi _{1,x}(+)\varphi _{2,x}()`$ and $`\varphi _{1,x}()\varphi _{2,x}(+)`$ belong to the tensor product $`_1_2`$ of the Hilbert spaces $`_1`$ and $`_2`$ associated respectively to subsystems $`S_1`$ and $`S_2`$.

$`S_1`$ and $`S_2`$ are supposed to fly off in opposite directions; spin measurements are supposed to be performed when $`S_1`$ and $`S_2`$ occupy two widely separated spacetime regions $`R_1`$ and $`R_2,`$ respectively. It follows from (5) and Adequacy that if on measurement we find spin up along the direction $`x`$ for the particle $`S_1,`$ the probability of finding spin down along the same direction $`x`$ for the particle $`S_2`$ equals $`1`$: it is usual to say that $`S_1`$ and $`S_2`$ are strictly anticorrelated.

Let us suppose now that, for a given direction $`z,`$ we measure $`\sigma _{1,z}`$ at time $`t_1`$ and we find $`1.`$ Adequacy then allows us - via anticorrelation - to predict with probability one the result of the measurement of $`\sigma _{2,z}`$ for any time $`t_2`$ immediately after $`t_1,`$ namely $`+1.`$ Then, according to Reality, there exists an objective property $`[+1]`$ of $`S_2`$ at $`t_2.`$ By Locality, $`[+1]`$ was an objective property of $`S_2`$ also at a time $`t_0<t_1,`$ since otherwise it would have been ‘created’ instantaneously by the act of performing a spin measurement on $`S_1.`$ However, at time $`t_0`$ the state of $`S_2`$ is a mixture, namely $`\frac{1}{2}(P_{\varphi _{2,x}(+)}+P_{\varphi _{2,x}()})`$, since the entangled state (5), although it is a pure state of $`S_1+S_2,`$ uniquely determines the states of the subsystems as mixed states. Thus $`S_2`$ is shown to satisfy an objective property in a state which is not an eigenstate of $`\sigma _{2,z}.`$ However all quantum mechanics is able to predict is the satisfaction of properties such as $`[+1]`$ only in eigenstates of $`\sigma _{2,z}:`$ quantum mechanics then turns out to be incomplete, since there exist objective properties that are provably satisfied by a system described by quantum mechanics but that cannot be described in quantum mechanical terms. By a strictly logical point of view, the conclusion of the argument can be rephrased as the statement that the conjunction of Reality, Completeness, Locality and Adequacy leads to a contradiction.

In the framework of ordinary quantum mechanics, Reality and Adequacy cannot be called into question: whereas the latter simply assumes that the probabilistic statements of quantum mechanics are reliable, without the former no quantum system could ever satisfy objective properties, not even such a property as having a certain value for a given quantity one is going to measure, when the system is prepared in an eigenstate belonging to that (eigen)value of that quantity. 444See for instance the clear discussion in  on objectivity and non-objectivity of properties in quantum mechanics. The alternative then reduces to the choice between Completeness and Locality: by assuming Completeness, we then turn the above EPR argument into a nonlocality argument. A relativistic formulation of this argument can also be given: although the different geometry of spacetime must be taken into account, the only generalization lies in adapting the Locality condition, to the effect that objective properties of a physical system cannot be influenced by measurements performed in space-like separated regions on a different physical system ().

Let us turn now to a relational analysis of the argument. In a relational approach to the EPR argument, we have to modify accordingly its main conditions (Adequacy is obvious), basically by relativizing the objectivity of properties to given observers. The new versions might read as follows:

1. Reality

If an observer $`O`$, without interacting with a physical system $`S,`$ can predict with certainty (or at any rate with probability one) at time $`t`$ the value $`q`$ of a physical quantity $`Q`$ measurable on $`S`$ in a state $`s,`$ then, at a time $`t^{}`$ immediately after $`t,`$ $`q`$ corresponds to a property of $`S`$ that is objective relative to $`O.`$
2. Completeness

Any physical theory $`T`$ describing a physical system $`S`$ accounts for every property of $`S`$ that is objective relative to some observer.
3. R-Locality

No property of a physical system $`S`$ that is objective relative to some observer can be influenced by measurements performed in space-like separated regions on a different physical system.

Once the above weaker sense of objectivity is defined, Completeness is little more than rephrased, whereas R-Locality guarantees that no property that is non-objective (in the weaker sense of objective as relative to a given observer) can be turned into an objective one (still in the weaker sense) simply by means of operations performed in space-like separated regions (at this stage, already the relativistic version of the Locality condition in the ordinary EPR argument is assumed).

So far the relational versions of the original EPR conditions have been introduced: but are they sufficient in order to derive the same conclusion drawn by the original argument? We are interested into the states of the subsystems $`S_1`$ and $`S_2`$ and the values of spin in those states when $`S_1`$ and $`S_2,`$ that initially interact for a short time and then fly off in opposite directions, are localized in space-like separated regions $`R_1`$ and $`R_2`$ respectively. According to the relational interpretation the reference to the state of a physical system is meaningful only relative to some observer. So let us suppose to introduce two observers, $`O_1`$ for $`S_2`$ and $`O_2`$ for $`S_2,`$ that, after coexisting in the spacetime region of the source for the short time of the interaction, follow each its respective subsystem. Initially, at time $`t_0`$, $`O_1`$ and $`O_2`$ agree on the state (5). But when, after leaving the source, $`S_1`$ and $`S_2`$ are subject to measurement, the spacetime regions in which the measurements are supposed to take place are mutually isolated. Then we suppose that, for a given direction $`z,`$ an observer $`O_1`$ measures $`\sigma _{1,z}`$ on $`S_1`$ at time $`t_1>t_0`$ and finds $`1.`$ Now the strict spin value anticorrelation built into the state (5) allows $`O_1`$ to predict with certainty the spin value for $`O_2`$ without interacting with it. Namely Adequacy allows $`O_1`$ to predict with probability one the value of $`\sigma _{2,z}`$ on $`S_2`$ for any time $`t_2`$ immediately after $`t_1,`$ namely $`+1.`$ Then, according to Reality, there exists a property $`[+1]`$ of $`S_2`$ that is objective relative to $`O_1`$ at $`t_2.`$ By R-Locality, $`[+1]`$ was an objective property of $`S_2`$ relative to $`O_1`$ also at a time $`t_0<t_1,`$ since otherwise it would have been created by the act of performing a spin measurement on the space-like separated system $`S_1.`$ Then $`O_1`$ may backtrack at $`t_0`$ the property $`[+1]`$ or, equivalently, the pure state $`\varphi _{2,z}(+).`$ At this point the non-relational argument proceeds by pointing out that at $`t_0`$ the state of $`S_2`$ as determined by (5) was the mixture $`\frac{1}{2}(P_{\varphi _{2,x}(+)}+P_{\varphi _{2,x}()})`$: since this kind of state cannot possibly display a property like $`[+1],`$ the charge of incompleteness for quantum mechanics follows. By a relational viewpoint, however, this conclusion does not follow: in fact, we are comparing two states relative to different observers. Since the regions $`R_1`$ and $`R_2`$ of the measurements are space-like separated, there are frames in which the measurement performed by $`O_1`$ precedes the measurement performed by $`O_2`$. Let us suppose that in one of these frames $`O_1`$ performs a spin measurement on $`S_1`$ along the direction $`z`$ at a time $`t_1`$ and finds $`1`$; then, at $`t_2`$ immediately after $`t_1`$, $`S_1`$ is in the state $`\varphi _{1,z}()`$ relative to $`O_1`$, and the latter is allowed to attribute to $`S_2`$ the pure state $`\varphi _{2,z}(+)`$ at $`t_2`$, corresponding to a spin value $`+1`$. Thus there is a property $`[+1]`$ of $`S_2`$ that is objective relative to $`O_1`$; hence, according to R-Locality, $`O_1`$ should be allowed to backtrack at $`t_0<t_1`$ that same property $`[+1]`$ \- satisfied by $`S_2`$ in $`\varphi _{2,z}(+)`$ \- but in this case he would derive incompleteness, since at that time the state of $`S_2`$ is a mixture. At time $`t_0`$, however, $`O_2`$ did not perform yet any spin measurement: therefore $`O_2`$ is still allowed to attribute to $`S_1`$ and $`S_2`$ only the mixtures $`\frac{1}{2}(P_{\varphi _{1,x}(+)}+P_{\varphi _{1,x}()})`$ and $`\frac{1}{2}(P_{\varphi _{2,x}(+)}+P_{\varphi _{2,x}()})`$ respectively, and there is no matter of fact as to which observer ‘is right’. Until $`O_2`$ does not perform a measurement, $`O_2`$ may then describe the measurement by $`O_1`$ simply as the establishment of a correlation between $`O_1`$ and $`S_1`$.

The conclusion to be drawn is then that the question: when is an observer allowed to claim, via the EPR argument, that quantum mechanics is either incomplete or nonlocal? has a frame-dependent answer. Let us denote with $`M_O^t(\sigma ,S,\rho ,R)`$ the event that an observer $`O`$ performs at time $`t`$ a measurement of a physical quantity $`\sigma `$ on a system $`S`$ in the state $`\rho `$ in the region $`R`$. If we set

$`M_R`$ $`:=`$ $`M_{O_1}^{t^R}(\sigma _{1,x},S_1,{\displaystyle \frac{1}{2}}(P_{\varphi _{1,x}(+)}+P_{\varphi _{1,x}()}),R_1)`$
$`M_L`$ $`:=`$ $`M_{O_2}^{t^L}(\sigma _{2,x},S_2,{\displaystyle \frac{1}{2}}(P_{\varphi _{2,x}(+)}+P_{\varphi _{2,x}()}),R_2),`$
the three possible cases are:

(a) $`M_R`$ precedes $`M_L`$;

(b) $`M_R`$ follows $`M_L`$.

(c) $`M_R`$ and $`M_L`$ are simultaneous.

In case (a), the EPR argument works for $`O_1`$ but not for $`O_2`$, namely quantum mechanics is either incomplete or nonlocal relative to $`O_1`$ but not relative to $`O_2`$, whereas the situation is reversed in the case (b). Finally, in the case (c), what the EPR argument implies is nothing but the outcome-outcome dependence built into the correlations intrinsic to EPR entangled states (). However, until $`O_1`$ and $`O_2`$ do not interact, they cannot compare their respective state attributions so that, up to the interaction time, again each observer can claim either the incompleteness or the nonlocality of quantum mechanics only relative to himself.

## 4 Final discussion

As we recalled above, the EPR incompleteness argument for ordinary quantum mechanics can be turned into a nonlocality argument, that appears to threaten the mutual compatibility at a fundamental level of quantum theory and relativity theory. The received view has been that, relevant that nonlocality may be by a foundational viewpoint, the conflict engendered by it is not as deep as it seems. There would be in fact a ‘peaceful coexistence’ between the two theories, since locality in quantum mechanics would be recovered at the statistical level and in any case - it is argued - nonlocal correlations are uncontrollable so no superluminal transmission of information is allowed. 555See for instance ,  and . For dissenting views, one can see  and .

Such view, however, has several drawbacks, first of all the fact that it is based on highly controversial notions such as the ‘controllability’ (or ‘uncontrollability’) of information, or on the vagueness of establishing when it is exactly that an ‘influence’ becomes a bit of information, or on whether relativity theory prohibits superluminal exchanges of information but not superluminal travels of influences, and subtleties like that. On the other hand, the very inapplicability of the ordinary EPR argument in relational quantum mechanics prevents this kind of controversies and provides a new way to interpret the peaceful coexistence thesis, since in the relational interpretation no compelling alternative between completeness and locality via the EPR argument can be derived in a frame-independent way.

The observer dependence that affects the EPR argument in a relational approach to quantum mechanics might also imply a different view of the hidden variables program. Most hidden variable theories do essentially two things. First, on the basis of the EPR argument’s conclusion they assume the incompleteness of quantum mechanics as a starting point; second, they introduce the hypothesis of a set of ‘complete’ states of a classical sort, the averaging on which gives predictions that are supposed to agree with the quantum mechanical ones (see for instance , ). If however, in a relational approach to quantum mechanics, the conditions of Reality, Completeness, R-Locality and Adequacy need not clash from one frame of reference to the other, the attempt of ‘completing’ quantum mechanics by introducing hidden variables turns out to be unmotivated by a relational point of view, and so does any nonlocality argument that has this attempt as a premise. Moreover, the hypothetical complete states of hidden variables theories are conceived themselves as observer-independent, so that an absolute view of the states of physical system would be reintroduced, albeit at the level of the hidden variables.

The issue of whether statistical correlations across space-like separated regions are a real threat to a peaceful coexistence between quantum theory and relativity theory is being more and more investigated also in the framework of algebraic quantum field theory (AQFT): in fact a suitable form of Bell inequality - an inequality that in different formulations has been extensively studied with reference to the nonlocality issue in non-relativistic quantum mechanics () - has been shown also to be violated in AQFT (see for instance  and ). The questions of whether a relational interpretation of AQFT might be developed, and of what such interpretation might have to say about the violation of the Bell inequaliity in AQFT, appear worth investigating for several reasons. First, an absolute view of quantum states seems in principle precluded in AQFT. In the algebraic framework for quantum field theory, local algebras are axiomatically associated with specific (open bounded) regions of the Minkowski spacetime: the elements of the algebras are represented as the observables that can be measured in the spacetime region to which the algebra is associated. The states, represented as suitable expectation functionals on the given algebra, encode the statistics of all possible measurements of the observables in the algebra and thus inherit from the latter the feature of being defined not globally but with respect to a particular spacetime region. Second, the derivation of a suitable Bell inequality and the analysis of its violation refer neither to unspecified hidden variables nor to the need of introducing them. Finally, the locality that the violation of the suitable Bell inequality might call into question is directly motivated by relativistic constraints and is not a hypothetical condition satisfied only by hidden variables, and imposed over and above a theory that is intrinsically nonlocal such as ordinary quantum mechanics.

Acknowledgements

I am deeply grateful to Carlo Rovelli for an interesting correspondence on an earlier version of this paper: his insightful comments greatly helped me to clarify a number of relevant points, although I am of course the only responsible of the arguments defended here. This work was completed during a visit to the Department of History and Philosophy of Science of the Eötvös University in Budapest. I wish to thank in particular Miklós Rédei and László Szabó for their support and their hospitality. This work is supported by a NATO CNR Outreach Fellowship.


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# XMM-Newton observations of M87 and Its X-Ray Halo

## 1 Introduction

The giant elliptical galaxy M87 as the central dominant galaxy of the northern part of the Virgo cluster (e.g. Binggeli et al. 1987) displays a large variety of very interesting astrophysical phenomena (see e.g. Röser & Meisenheimer 1999). Because M87 is so bright and close, 17 - 20 Mpc (Freedman et al. 1994, Tammann & Federspiel 1997), these astrophysical processes can be studied in M87 in more detail than in any other comparable object.

M87 (Virgo A, 3C 274) is one of the first known extragalactic radio sources and its halo is the first extragalactic X-ray source to have been identified (Bolton & Stanley 1948, Byram et al. 1966). The highly peaked surface brightness profile of the extended X-ray emission subsequently observed with EINSTEIN implied an X-ray gas cooling time considerably smaller than the Hubble time, leading to the suggestion that M87 harbours a significant “cooling flow” with a mass condensation rate of $`10`$ M yr-1 (Stewart et al. 1984, Fabian et al. 1984). EINSTEIN Crystal Spectrometer and Solid State Spectrometer observations of M87 provided X-ray line data which lent further support to the existence of a multi-temperature plasma in the core of the M87 halo, as expected for a cooling flow model (Canizares et al. 1979, 1982, Mushotzky & Szymkowiak 1988).

M87 also houses an active nucleus with a one-sided jet observed at radio (e.g. Owen 1989), optical (e.g. Sparks et al. 1996), and X-ray wavelengths (Schreier et al. 1982, Neumann et al. 1997, Harris et al. 1997, 1999). The power output of the jet and the unseen counterjet obviously feeds a complex system of inner ($`r25`$ kpc) and outer radio lobes ($`r40`$ kpc, e.g. Owen et al. 2000) which partly interact with the thermal gas giving rise to distinct features in the X-ray surface brightness distribution (e.g. Belsole et al. and references therein). The ability to obtain sensitive spatially resolved X-ray spectroscopy with the XMM-Newton observatory offers the opportunity to gain new insights into these phenomena.

This paper reports on the analysis of the XMM-Newton (Jansen et al. 2000) performance verification phase observation of M87 including results from the MOS (Turner et al. 2000), pn (Strüder et al. 2000) and Optical Monitor (Mason et al. 2000) instruments. An analysis of the morphology and spectroscopy of the X-ray surface brightness enhancements related to the radio lobes of M87 is presented in an accompanying paper by Belsole et al. (2000), and the results from high resolution spectroscopy with the RGS instrument are discussed in a forthcoming paper by Sakelliou et al. (2000).

## 2 XMM observations

M87 was observed with XMM-Newton on June 19th, 2000 for 75.6 ksec. The effective exposure of the pn detector with the thin filter is 25.9 ksec, with no signes of enhanced background events. For the data reduction the SAS software was used as available in August 2000. Fig. 1 shows a full frame image of the pn-detector observation in the energy range 0.5 to 2 keV. The effects of out-of-time events registered during the reading of the camera chips can be seen as a thin luminous band in the lower chip, fourth from the left. The X-ray halo has an almost spherically symmetric appearance, except for two localized surface brightness enhancements to the SW and E of the M87 nucleus. These features coincide with the inner radio lobes. In total more than 12 Million photon events were registered by this detector. For the MOS1 and MOS2 detectors an effective observing time of 32 ksec is obtained after excluding the first 7 ksec due to enhanced background in the 10 - 12 keV band.

## 3 The Nucleus and Jet of M87

M87’s nucleus and famous jet as seen with the Optical Monitor camera with the UWV2 filter is shown in Fig. 2. A cross section of the deconvolved surface brightness distribution along the nucleus-jet direction is shown in Fig. 3. Several of the bright knots in the jet are easily visible. Interestingly, knot A in the jet is brighter than the nucleus (see Sparks et al. 1996). The observed count rate for the nucleus is 0.290 cts s-1 corresponding to a flux of $`0.190\pm 0.004`$ mJy at 2120 $`\AA `$.

Fig. 4 shows the MOS2 X-ray image of the nuclear region. The nucleus and the jet appear as two point sources separated by about 11.5 arcsec (with a measurement uncertainty of about 0.5 arcsec). This is close to, but not exactly the same as, the nucleus to knot A separation of 13′′ seen in Fig. 3. This difference was already noted by Neumann et al. (1997) who quote a core-jet separation of 11.9 and 12.7 arcsec for the X-ray (ROSAT HRI) and radio image, respectively (1′′ corresponds to 82 pc at the adopted distance to M87 of 17 Mpc). The (2 - 10 keV) flux for the jet and the nucleus is about $`5.5\times 10^{13}`$ erg s-1 cm-2 and $`1.5\times 10^{12}`$ erg s-1 cm-2, respectively.

XMM-Newton allows us for the first time to obtain separate X-ray spectra for the nucleus and X-ray knot in the jet. For the analysis of the pn data we have extracted spectra from circular regions around each with a radius of 5 arcsec and taken two neighbouring regions of the same size for the background subtraction, one 20.8 arcsec in NNW and one 17.7 arcsec in SWW direction. The resulting spectra obtained using the first background region are shown in Figs. 5 and 6. The spectra can be well fitted (in the 0.2 to 6 keV band) by power law spectra with a slope of $`2.2(\pm 0.2)`$ for the nucleus and about $`2.5(\pm 0.4)`$ for the jet. There is no significant signature of thermal emission (which can qualitatively be noted in Figs. 5 and 6 by an absence of a blended peak of iron lines around 1 keV in the residual spectra).

Similar analysis was performed with the combined MOS data using an extraction radius of 4 arcsec for the nucleus and 3.5 arcsec for the jet and a background region at 22 arcsec distance from the nucleus. The results for the power low slope are $`2.25\left[\genfrac{}{}{0pt}{}{+0.04}{0.06}\right]`$ for the nucleus and $`2.45\left[\genfrac{}{}{0pt}{}{+0.11}{0.08}\right]`$ for the jet (with acceptable fits with $`\chi ^2`$ of 170/178 d.o.f. and 101/110 d.o.f). A pure thermal origin of the jet emission can be ruled out with high confidence.

Fig. 7 shows the radio to optical spectral energy distribution of the jet region encompasing knots A, B, and C (Biretta et al. 1991, Meisenheimer et al. 1996, Owen et al. 1989, Perola et al. 1980, Stocke et al. 1981, Tansley, 2000) together with the XMM-Newton results.

## 4 Temperature Structure of the Intracluster Medium

XMM-Newton allows us for the first time to analyse X-ray spectra in many regions of the M87 X-ray halo with good photon statistics. Since the X-ray halo appears almost azimuthally symmetric, we study spectra in a set of concentric rings around the nucleus of M87. We exclude the regions of excess emission at the location of the radio lobes (a region of $`4^{}`$ by $`4^{}`$ centered on a point $`2^{}`$ south and $`2^{}`$ west and a region of $`4.5^{}`$ by $`4^{}`$ $`2^{}`$ east and $`0.5^{}`$ north of the nucleus, respectively) and the regions where the fraction of out of time events is large. We use the preliminary response matrix provided in July 2000 and an arf file calculated from vignetting data provided by B. Aschenbach (private communication). For the background, 70 ksec of the Lockman hole observation in orbit 70, 71, and 73 cleaned of bright sources and background flares is used. A second analysis was performed with the cleaned MOS1 data. Vignetting corrected spectra were extracted from the event list. For the background a combination of several deep exposures collected by D. Lumb (private communication) where sources have been removed is used.

Resulting pn spectra are shown in Fig. 8. The fitting of model spectra was performed in XSPEC using the vmekal model. For all rings outside a radius of 1 arcmin two-temperature models provided no significant improvement over the fits of single-temperature models in the analysis of results of both detectors. For the inner circle a power law component was added to the fit. Figs. 9 to 12 show the results of single temperature model fits for the pn and MOS1 data. Results of the different detectors agree well, except for some difference in the determination of the oxygen abundance (Fig. 12).

The temperature profile shown in Fig. 9 provides a very tight constraint on the temperature distribution in the M87 halo and it is in perfect agreement with the ASCA results from Matsumoto et al. (1996) and the BeppoSAX results of Guainazzi and Molendi (2000). The temperatures are somewhat higher than determined with the ROSAT PSPC observation (Nulsen & Böhringer 1995) but the trend with radius is similiar.

## 5 Element abundances

A comparison of the element abundances with the ASCA results of Matsumoto et al (1996) shows reasonable agreement for sulfur and the higher oxygen results obtained with the pn detector, while the ASCA results for silicon are on average about 30% and the iron abundances about 10-20% lower. The equivalent width for the Si lines are in good agreement, however, and therefore the differences in the abundances may solely be due to the different plasma codes used (rs and vmekal).

In summary the profiles can be characterized by decreasing abundances with radius outside a radius of 1.5 arcmin, except for oxygen which is almost constant. Notable is the dramatic abundance decrease towards the center inside a radius of 1 - 1.5 arcmin. We have further tested the reality of the decrease by considering two-temperature spectral models for the innermost three rings. For the best fitting models the upper temperature is only slightly higher than the temperature of the one-component fits and the lower temperature is roughly half this value. As shown in Fig. 10 for the examples of iron and silicon, the abundance decrease towards the center is smaller in the multi-component models than in the one-temperature fits, but it is still quite striking.

## 6 Resonant line scattering

As discussed previously (e.g. Gil’fanov et al. 1987, Tawara et al. 1997, Shigeyama 1998) resonant scattering of line emission should be important in dense cores of galaxy clusters. This effect might well be the cause of the apparant abundance decrease towards the cluster center. To illustrate the effect we show in Fig. 13 the results of simple model calculations of the optical depth of some important resonance lines for an isothermal plasma halo with a temperature of 1.3 keV and abundances as found for the radial range 1 to 1.5 arcmin. The main difference to previous model calculations (e.g. Shigeyama 1998) is the very small core radius (20′′, 1.97 kpc) used here as indicated by the ROSAT HRI observations (e.g. Böhringer 1999). We note that all the Ly$`\alpha `$ lines of the H-like ions, the resonant lines of the He-like ions and, many important Fe L-shell lines become moderately optically thick at the center. Since the optical thickness is moderate in the center and the density profile is quite steep, most of the last scattering must occur at a few core radii ($`r=1^{}`$ to 2). In the most extreme case the effect will result in a flat surface brightness profile of the lines inside this radius. Since the abundances reflect the ratio of the line emission to the continuum emission and since the continuum surface brightness increases by a factor of about 8 - 10 from a radius of 1 to 1.5 arcmin to the center, we expect at most a drop in the apparent abundances by the same factor. Therefore it seems that the results are very plausibly explained by resonant line scattering. Further modeling and a careful investigation of the X-ray spectra is necessary to provide a more detailed proof.

## 7 Evidence for multi-temperature structure

The spectral fitting results for concentric rings described above did not show any improvement by including more than one temperature component, except for the rings inside about 1 - 1.5. This is in contrast to current cooling flow models for which we would expect to see a multi-phase medium out to a larger radius and a larger temperature range for the inner region. To further test the consistency with cooling flow models we performed combined model fits of a single temperature and cooling flow model (vmekal and mkcflow in XSPEC) for a set of circular regions around the M87 center. Fig. 14 shows the results for the two cooling flow parameters, mass deposition rate and internal absorption column density, as a function of the outer radius of the circular region. We expect to observe a decreasing absorption column with radius for the cooling flow model, we observe an increase, however. If we set the internal absorption to zero in the fit, the mass deposition rate is reduced to a value below 1 M per year. We interpret these results as inconsistent with the conventional cooling flow model, and the increasing mass deposition rate observed in Fig. 14 is forced onto the fit, because spatially separated temperatures in different rings are observed simultaneously in the spectra extracted from circular regions.

## 8 Discussion and Conclusions

In Fig. 7 the spectral energy distribution of the bright knots in the jet are compared with a model for synchrotron radiation (from an electron spectrum of slope 2.3, with $`\gamma _{\mathrm{min}}=100`$ and $`\gamma _{\mathrm{max}}=2\times 10^6`$ in the equipartition magnetic field of 265 $`\mu `$Gauss). Also shown is the contribution of self-Comptonization for an equipartition field. Both components fall short of explaining the flux observed with XMM-Newton. The observations could be matched by synchrotron emission from an electron spectrum which extends to higher energies above a break at $`\gamma 8\times 10^5`$, but the required steepening of the electron spectral slope of $`1.5`$ is not naturally predicted by simple models. The high electron energies and consequently short lifetimes imply that the electrons are accelerated in-situ at the X-ray knot (see also Heinz & Begelman 1997). Lifetime effects could then explain why the optical and X-ray knots appear in slightly different positions.

The good agreement of the temperature profiles between the different XMM-Newton instruments as well as the ASCA and BeppoSAX instruments is a sign that the overall calibration of the detector response is already very good.

One of the surprising results is the non-detection of good evidence for a multi-temperature cooling flow structure for which M87 was expected to be a good target. We also do not find the signature of oxygen absorption claimed to be seen by Buote (2000) in ROSAT PSPC data.

A striking result is the sharp drop of all deduced metal abundances at radii smaller than about 1 arcmin. This effect can be observed directly in Fig. 8. We have shown that resonant line scattering is important and could be responsible for this effect. This effect has also to be taken into account in the interpretation of XMM-RGS spectra of nearby clusters, since some of the relevant emission lines may suffer from scattering out-off the field-of-view of the spectrometer.

The decrease of the abundance profiles in the outer regions show a significant trend with element mass. The decrease from $`r=1.5^{}`$ to $`r=10^{}`$ is about a factor of 2 or larger for Fe, S, Ar, less for Si (a factor of $`1.7`$), and the profile is almost constant for O. This can be explained by a contribution to a homogeneous distribution by SN type II, the main source for O, and a SN type Ia yield of primarily heavy elements which is more concentrated in the center of the M87 halo.

###### Acknowledgements.

We thank the XMM software team for providing the Software Analysis System (SAS) for the XMM-Newton data reduction. H.B. thanks D. Grupe, F. Haberl for help with the SAS data analysis and E.M. Churazov for helpful comments. We are grateful to Martin Hardcastle for model-fitting software used to produce the model shown in Fig. 7. The paper is based on observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member States and the USA (NASA). The XMM-Newton project is supported by the Bundesministerium für Bildung und Forschung, Deutsches Zentrum für Luft und Raumfahrt (BMBF/DLR), the Max-Planck Society and the Haidenhain-Stiftung.


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# Stellar Coronae with XMM-Newton RGS II. X-ray Variability

## 1. Introduction

Stellar coronae often display variability in their X-ray emission. Energetic explosive events (flares), eclipses, and rotational modulation are among the most interesting features found in X-ray light curves of coronal stars. Flares are at the center of a scenario that assumes an ensemble of flares as agents of heating of stellar coronae (“microflare hypothesis”; e.g., Parker 1988). Recent results suggest that flares can contribute significantly to the coronal heating of active stars (Audard et al. 2000). In a standard model, magnetic energy is released during a flare, heating the dense layers of chromospheric material. Hot ionized material is then driven into the corona by the pressure increase and fills the coronal loops (chromospheric evaporation; see Antonucci et al. 1994). Optically thin X-ray radiation occurs through continuum processes and electronic transitions. Flares are therefore important agents that bring “fresh” material from the chromospheric layers to the corona.

In the non-flaring Sun, a First Ionization Potential (FIP) effect is observed, with enhanced coronal abundances for elements with low FIP ($`<10`$ eV), while high-FIP elements show solar photospheric values. In the stellar case, evidence for the presence of the FIP effect is less clear, but has been found in some stars (e.g., Drake et al. 1995; 1997). Recently, Brinkman et al. (2001) has found in HR 1099 evidence for an *inverse* FIP effect and a strong enhancement of Ne relative to O. Stellar coronal flares often show enhanced metal abundances (e.g., Ottmann & Schmitt 1996). Also, some classes of solar flares can be Ca-rich (Ca is a low-FIP element; Sylwester et al. 1984) or Ne and S-rich (Ne and S are high-FIP elements; Schmelz 1993).

In this paper, we report a summary of first results (see also Güdel et al., this volume) from studies of stellar flares with the XMM-Newton Reflection Grating Spectrometers (RGS). Recent observations include HR 1099, AB Dor, YY Gem/Castor (see Audard, Güdel, & Mewe 2001 and Güdel et al. 2001ab for more details).

## 2. X-ray rotational modulation in HR 1099

The RGS observed the RS CVn binary star HR 1099 (V711 Tau) for a time span of about 25 days (Fig. 1, left). The light curve shows variability on short and long time scales. Similar to previous results (Agrawal & Vaidya 1988; Drake et al. 1994), rotational modulation is suggested, with maximum flux when the more active star (K1 IV) is in front. Recently, Ayres et al. (2001) found consistency between line wavelength shifts and the orbital motion of the K component of HR 1099. Taken together, these observations suggest that one or several active regions are present on the hemisphere of the K star that is facing away from its companion (Audard et al. 2001).

## 3. RGS spectra of flares

Time-dependent spectroscopy has been performed on the flare data sets (HR 1099, AB Dor, YY Gem). We have first studied the quiescent emission measure (EM) distributions and found them to be continuous over a wide range of temperatures (e.g., Fig. 2). The EM of HR 1099, for example, drops to very low values below $``$5 MK. A small but significant EM is needed around 1–3 MK in order to explain “cool” lines such as the bright C vi Ly$`\alpha `$ line and the O vii triplet around 22 Å. Audard et al. (2001) further constrain the EM of Capella at the coolest temperatures using dielectronic recombination satellite lines of O vi. During the flare on HR 1099, the EM changes considerably but only at high temperatures, while the cooler plasma remains essentially unchanged, indicating that the flare does not affect a major part of the corona (Fig. 2). Above 30 MK, however, a very significant EM component develops, with contributions from plasma up to about 90 MK (Fig. 2). During this strong heating, Fe xxiv lines become significantly enhanced (Fig. 3). The rapid flares on AB Dor (Fig. 1, right) show similar spectral features: strong Fe xxiv lines become apparent during the flares, and the continuum becomes enhanced shortward of 12 Å (Fig. 4).

## 4. Variable abundances

Elemental abundances vary significantly during the observed flares. The metal abundance during one of AB Dor’s flare increases by a factor of $``$3 and decays back to its quiescent level (Güdel et al. 2001a). In the HR 1099 flare spectra, the Fe and Si elemental abundances increase by factors of $``$3, and 10 (despite large error bars, the latter abundance increases by a factor of 6 at least), respectively, while the Ne (high-FIP) abundance does *not* increase, staying constant at its quiescent level, within the confidence ranges (Audard et al. 2001).

## 5. Densities

The He-like O vii triplet around 22 Å provides insight into the *average* density of the “cool” plasma component (around 1–3 MK). Significant quiescent densities have been found in AB Dor ($`n_\mathrm{e}=[3\pm 1.5]\times 10^{10}`$ cm-3; Güdel et al. 2001a), YY Gem ($`n_\mathrm{e}=1.6_{1.4}^{+2.6}\times 10^{10}`$ cm-3; Güdel et al. 2001b), while only upper limits can be derived for HR 1099 ($`<1\times 10^{10}`$ cm-3; Audard et al. 2001) and Castor ($`<3\times 10^{10}`$ cm-3; Güdel et al. 2001b). No appreciable change in the *average* density of the emitting *cooler* material has been found during flares (Fig. 5). Recalling Fig. 2, it implies that the flares predominantly affect hot material and have limited influence on the EM of the relatively cool plasma.

## 6. Summary and Conclusions

Flares are frequent in the stellar coronal sources observed so far by XMM-Newton. Large flares occurred on HR 1099, AB Dor, and YY Gem, allowing us to perform time-dependent spectroscopy with the high-resolution RGS in the range 5–35 Å (0.35–2.5 keV). The presence of very hot (up to several tens of MK) material has been inferred, and evidence for elemental abundance enhancements has been found. Low-FIP elements appear to increase significantly during a flare on HR 1099, while the high-FIP element Ne stays at constant abundance. This behaviour contrasts with the *inverse* FIP effect found in these coronae during quiescence. Our XMM-Newton observations thus indicate that flares are also important as agents that relate chromospheric/photospheric plasma with coronal plasma.

The flare EM distributions appear to be composed of a very hot plasma (up to $`100`$ MK) that evolves rapidly, and of a stable quiescent plasma. This result is consistent with the absence of a change in the density of the cool material. Stellar flares are important probes for stellar coronal plasma and the coronal heating mechanism. The very high temperatures attained by these flares are unknown to solar flares. Such observations are important to extend solar knowledge to more extreme conditions appropriate for magnetically active stars.

### Acknowledgments.

We thank all XMM teams for their support in the evaluation of the present and related data. The PSI group is supported by the Swiss Academy of Natural Sciences and the Swiss National Science Foundation (grants 2100-049343 and 2000-058827). SRON is financially supported by the Netherlands Organization for Scientific Research (NWO). The Columbia University team acknowledges generous support from the National Aeronautics and Space Administration. MSSL acknowledges support from the Particle Physics and Astronomy Research Council. This work is based on observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA member states and the USA (NASA).

## References

Antonucci, E., Gabriel, A. H., & Dennis, B. R. 1984, ApJ, 287, 917

Audard, M., Güdel, M., Drake, J. J., & Kashyap, V. L. 2000, ApJ, 541, 396

Audard, M., Güdel, M., & Mewe, R. 2001, A&A, 365 (in press)

Ayres, T. R., Brown, A., Osten, R. A. et al. 2001, ApJ, (in press)

Brinkman, A. C., Behar, E., Güdel, M. et al. 2001, A&A, 365 (in press)

Drake, J. J., Laming, J. M., & Widing, K. G. 1995, ApJ, 443, 393

Drake, J. J., Laming, J. M., & Widing, K. G. 1997, ApJ, 478, 403

Güdel, M., Audard, M., Briggs, K. et al. 2001a, A&A, 365 (in press)

Güdel, M., Audard, M., Magee, H. et al. 2001b, A&A, 365 (in press)

Ottmann, R., & Schmitt, J. H. M. M. 1996, A&A, 307, 813

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# Review of 𝑁𝑁 Interaction from Lattice QCD

## References


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# Some light on Littlewood–Paley theory

## 1. A counterexample to Rubio de Francia’s conjecture

Let $``$ be the family of all intervals $`I_{j,n}`$ of the form

$$[n+j2^n,n+(j+1)2^n],$$

where $`n=0,1,2,\mathrm{}`$ and $`0j<2^n`$. Again take the function $`f_N`$ such that $`\widehat{f}=\chi _{[0,N]}`$; then

(3)
$$f_N_p=N^{1/p^{}}f_1_p.$$

Now consider one of the intervals $`I_{j,n}`$ above, where $`n<N`$. The absolute value of the function $`S_{I_{j,n}}f_N`$ is equal to the absolute value of the function $`f_{2^n}`$ whose Fourier transform is the characteristic function $`\chi _{[0,2^n]}`$, i.e., to the absolute value of the function $`x\mathrm{sin}(2^n\pi x)/\pi x`$ (using the Fourier transform with $`2\pi `$ in the exponent). Thus $`\left|S_{I_{j,n}}f_N\right|`$ is greater than $`2^{1n}/\pi `$ on the interval of length $`2^n`$ centered at the origin. But for each $`n`$ there are $`2^n`$ intervals $`I_{j,n}`$. Summing, we see that

$$\left(\underset{j=0}{\overset{2^n1}{}}\left|S_{I_{j,n}}f_N(x)\right|^p^{}\right)^{1/p^{}}\frac{2^{1n/p}}{\pi }\chi _{[2^{n1},2^{n1}]}(x)$$

for all $`x`$ in $``$, whence

$$\left(\underset{I}{}\left|S_If_N(x)\right|^p^{}\right)^{1/p^{}}\frac{2}{\pi (4\left|x\right|)^{1/p}}$$

when $`1/4\left|x\right|2^N/4`$, and so

$$\left(\underset{I}{}|S_If|^p^{}\right)^{1/p^{}}_p\frac{2}{\pi }\left(2_{1/4}^{2^N/4}\frac{1}{4x}dx\right)^{1/p}=\frac{2}{\pi }\left(\frac{N\mathrm{log}2}{2}\right)^{1/p}.$$

This inequality, together with (3), shows that Rubio’s conjecture cannot hold if $`1<p<2`$.

## 2. The reason why the interpolation “theorem” is not correct

A function $`u`$ lies in the real interpolation space $`[D(),L^2()]_{\theta ,q}`$ (constructed using the $`J`$-method) if and only if it may be represented as a vector-valued integral, with values in $`D()L^2()`$, convergent in $`D()+L^2()`$, and *a fortiori* convergent in $`L^1()+L^2()`$:

$$u=_0^{\mathrm{}}u_t\frac{\mathrm{d}t}{t},$$

where

$$\left(_0^{\mathrm{}}\left(t^\theta \mathrm{max}\{u_t_{D()},tu_t_{L^2()}\}\right)^q\frac{\mathrm{d}t}{t}\right)^{1/q}<\mathrm{}.$$

For almost all $`t`$ in $`^+`$, $`u_t`$ has to lie in $`D()`$, so

$$_n^{n+1}u_t(x)dx=0.$$

Since the map $`M_n:u_n^{n+1}u(x)dx`$ is continuous on $`L^1()+L^2()`$,

$$M_nu=_0^{\mathrm{}}M_nu_t\frac{\mathrm{d}t}{t}=0,$$

so the interpolation space is a subspace of the space of all locally integrable functions on $``$ whose integrals on the intervals $`[n,n+1]`$ all vanish.


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# Fast Monte Carlo algorithm for supercooled soft spheres

## Abstract

We present a nonlocal Monte Carlo algorithm with particle swaps that greatly accelerates thermalization of soft sphere binary mixtures in the glassy region. Our first results show that thermalization of systems of hundreds of particles is achievable, and find behavior compatible with a thermodynamic glass transition.

The dynamics and thermodynamics of supercooled liquids and glasses have received much attention for some time, but are still an open problem. There has been theoretical progress regarding equilibrium dynamics  and thermodynamics (where older ideas  have been recently developed ) as well as non-equilibrium dynamics (mainly based on analogies with spin glass behavior). Many issues are open , such as the description of the dynamics of finite-range systems, or the existence of a thermodynamic glass transition, which is not accepted by all researchers .

Given the great complexity of an analytical treatment, here as in other branches of science computer simulations play a major role . However, simulations face difficulties, particularly in the study of equilibrium properties. Well-known methods such as Molecular Dynamics (MD) and traditional Monte Carlo (MC), with dynamics that closely resembles that of real systems, suffer from a slow-down at temperatures approaching the glass transition $`T_g`$. Just as a glass well below $`T_g`$ remains out of equilibrium in the laboratory, model systems require prohibitively long CPU time to equilibrate, even for a handful of particles.

Thus in recent years several algorithms have been proposed endowed with a dynamics different from real systems, one that would allow them to more easily jump across the free energy barriers that slow down MD or MC. We can mention replica MC , multicanonical MC , entropic sampling , parallel tempering (PT) , expanded ensembles MC , and the pivot cluster algorithm . Among these, parallel tempering is very convenient because of its straightforward implementation and ease of parallelization, and because it can be applied to both MD and MC. It has been used successfully for spin glasses for several years, and recently applied to structural glasses . However, even with these improvements, equilibration of deeply supercooled liquids requires a huge amount of CPU time for systems of $`N50`$ or more particles.

In this paper we present a Monte Carlo algorithm with a simple but nonlocal dynamics which is suited for the study of the soft sphere binary mixture, a model structural glass former widely studied in the past . This algorithm outperforms PT for soft spheres. It allows to equilibrate small systems with modest CPU time, and gives hope of equilibrating deeply supercooled systems of hundreds of particles.

The soft spheres binary mixture is, with appropriately chosen parameters, a fluid in which crystallization is strongly inhibited . Half of the particles are of type $`A`$ and half of type $`B`$, with radii $`\sigma _A`$ and $`\sigma _B`$ respectively and unit mass. The potential energy is

$$𝒱=\underset{ij}{\overset{N}{}}\left(\frac{\sigma _i+\sigma _j}{|\text{r}_i\text{r}_j|}\right)^{12}.$$
(1)
The radii are determined by fixing their ratio to be $`\sigma _B/\sigma _A=1.2`$ and by setting the effective diameter to unity, which for equal number of $`A`$ and $`B`$ amounts to the condition

$$(2\sigma _A)^3+2(\sigma _a+\sigma _b)^3+(2\sigma _B)^3=4l_0^3,$$
(2)
where $`l_0`$ is the unit of length. Under these conditions, all excess thermodynamic properties depend only on $`\mathrm{\Gamma }=\rho T^{1/4}`$, with $`\rho =N/V`$ the density and $`T`$ the temperature. We have chosen Boltzmann’s constant $`k_B=1`$, and we restrict ourselves to the case $`\rho =1`$. The glass transition is known to happen at $`\mathrm{\Gamma }_c=1.45`$ . Note that with this choices, the energy and temperature are dimensionless.

We simulate this model with an algorithm that combines standard Monte Carlo moves with nonlocal moves (particle swaps) . A step of the algorithm can be described as follows:

* Choose a random particle $`i`$.
* Draw 8 random numbers $`r_1,\mathrm{},r_8`$ uniform in $`[0,1]`$.
* If $`r_1<1p_S`$ then

+ Generate a standard MC trial move (i.e. shift particle by $`\mathrm{\Delta }\text{r}=(2r_21,2r_31,2r_41)\mathrm{\Delta }r`$)

else

+ Choose a random particle $`j`$ of a different type.
    + Swap particle positions $`\text{r}_i\text{r}_j`$.
    + Shift both particles as in the standard move ($`\mathrm{\Delta }\text{r}_i=(2r_21,2r_31,2r_41)\mathrm{\Delta }r`$, $`\mathrm{\Delta }\text{r}_j=(2r_51,2r_61,2r_71)\mathrm{\Delta }r`$).
* Accept or reject new configuration according to the Metropolis criterion, i.e. accept it if $`r_8<\mathrm{exp}[\beta (E_{\text{new}}E_{\text{old}})]`$.
* Repeat for all particles.

$`\mathrm{\Delta }r`$ and $`p_S`$ are the algorithm parameters. $`\mathrm{\Delta }r`$ is chosen at each temperature to achieve a shift acceptance ratio around $`0.5`$, as is normally done in MC simulations. $`p_S`$ is the swap attempt probability, which we choose equal to 0.1. Implementation of this algorithm (which we shall call swap Monte Carlo (SW) algorithm) is straightforward. Also, it should be obvious that SW satisfies detailed balance.

Note that at high densities, even the swap of two neighboring particles is a cooperative (hence slow) process. The particles must go around each other, but they are hindered by the “cage” the rest of the particles build around them. The idea behind the SW algorithm is to accelerate these processes by making them non-cooperative.

We have run SW for systems of $`N=34`$ and $`N=800`$ particles in a cubic box with periodic boundary conditions at several values of $`\mathrm{\Gamma }`$ up to $`\mathrm{\Gamma }=2`$, deep in the glassy region. For the larger system, a long-range cutoff at $`r_c^2=3`$ was imposed.

We start by comparing the approach to equilibrium of a system of $`N=34`$ particles simulated with standard MC, parallel tempering MC and the SW algorithm. The PT data are from ref.  and were obtained in a PT run with 13 replicas with $`\mathrm{\Gamma }=1,1.05,\mathrm{},1.2,1.3,\mathrm{},2`$. The evolution of the (potential) energy per particle for each algorithm starting from a random configuration is shown in figs. 1 and 2 for temperatures above and below the transition. At $`\mathrm{\Gamma }=1.4`$ (above the transition), all algorithms equilibrate rapidly. At $`\mathrm{\Gamma }=1.8`$, however, it is clear that relaxation times have soared, and the three algorithms behave differently. SW is seen to relax much faster than MC and PT.

It may seem surprising that SW works at all, i.e. that the swaps are ever accepted. But the radii of the spheres are not very different from each other, and both species are present in equal amounts, so the replacement of one species by the other is not always very unfavorable. Indeed, the swap acceptance ratio is very small (at $`\mathrm{\Gamma }=1.8`$ it is about $`10^4`$). However, this means that a small fraction of particles can escape the cage effect, with dramatic consequences for the dynamics.

To check whether SW is capable of equilibrating the system we run simulations with 2 different initial configurations at $`\mathrm{\Gamma }=1.4,1.5,\mathrm{},2`$. We find that after 1-2 million steps (about 80 minutes of CPU time on an Alpha workstation), both configurations stabilize at the same energy. The runs are then continued up to $`10^7`$ steps, using the last $`810^6`$ steps to compute the energy and specific heat. We check thermalization in two ways:

* We divide the last part of the run in blocks of 1 million steps and verify that there is no systematic shift in the average energy of these blocks.
* We compute the specific heat in two different ways, through $`C_V=E/T`$ and through $`C_V=(E^2E^2)/T^2`$, and find agreement between the two.

The energy and specific heat are shown in figs. 3 and 4 as a function of temperature. The specific heat obtained from fluctuations agrees with the value from the derivative of the energy, showing that the system has thermalized. A broad but clear peak around $`T0.12`$ is found .

Next we simulate a system of $`N=800`$ particles at $`\mathrm{\Gamma }=1.2,1.3,\mathrm{},1.8,2`$. Fig. 5 show the energy relaxation for runs of $`10^6`$ steps. The lowest temperatures clearly have not reached equilibrium in this case. The energy relaxation (after an initial fast decay which corresponds to the equilibration time for the liquid phase, namely $`10^4`$ steps) can be described by a power law $`E=E_0+t^\alpha `$, with $`\alpha `$ strongly temperature dependent (fig. 6). A sharp change in slope of the $`\alpha `$ vs. $`T`$ curve is observed near $`T0.15`$. The asymptotic energy (fig. 7) also shows singular behavior at this temperature, as evidenced by the specific heat (fig. 8) estimated from the derivarive of the asymptotic energy.

Equilibrium simulations at low temperatures are relevant to the question of the existence of a thermodynamic glass transition driven by an entropy crisis . In this respect it is to note that the peak in the specific heat of the $`N=34`$ system (fig. 4) at $`T0.12`$ corresponds to $`\mathrm{\Gamma }1.7`$, i.e. close to the predicted  critical temperature $`\mathrm{\Gamma }_K1.65`$ at which a thermodynamic transition would take place and where the calculated specific heat shows a sharp drop to a value of $`3/2`$ in the low temperature phase.

Remarkably, a similar but sharper behaviour is found for the $`N=800`$ system, though admittedly these values, resulting from extrapolation, should be taken with care. In figure 8 we also show the theoretical prediction for the specific heat (from ). There is a difference in the liquid phase, which is to be expected since the hyper-netted chain approximation (HNC) used is known not to perform very well at low temperatures. But the position of the jump, at $`\mathrm{\Gamma }1.7`$, is in good agreement with the theoretical $`\mathrm{\Gamma }_K1.65`$ and with the position of the peak for the $`N=34`$ system. The sharp change in the slope of the dynamic exponent $`\alpha `$ vs. $`T`$ curve takes place at this same temperature.

In summary, we have presented a very efficient MC algorithm for equilibration of a soft spheres binary mixture. We have managed to equilibrate an $`N=34`$ system up to $`\mathrm{\Gamma }=2`$ in roughly $`210^6`$ steps (about 80 minutes of CPU time on an Alpha workstation). Thus the SW algorithm puts thermalization of undercooled systems of hundreds of particles within reach of modern CPUs. Our first results with SW find behavior compatible with a thermodynamic glass transition.

It would be very interesting to apply SW to other binary systems. However, it is likely that it will need some modification to achieve a reasonable swap acceptance ratio.

We thank B. Coluzzi for useful discussions. TSG is fellow of the Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET, Argentina).


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# Mott-Hubbard Metal-Insulator Transition in Paramagnetic 𝐕_𝟐𝐎_𝟑: a LDA+DMFT(QMC) Study

## Abstract

The electronic properties of paramagnetic $`\mathrm{V}_2\mathrm{O}_3`$ are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically exact quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic $`\mathrm{V}_2\mathrm{O}_3`$ and insulating $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$ we find a Mott-Hubbard metal-insulator-like transition at a Coulomb interaction $`U5`$ eV. The calculated spectrum is in very good agreement with experiment. Furthermore, the occupation of the ($`a_{1g}`$, $`e_{g1}^\pi `$, $`e_{g2}^\pi `$) orbitals and the spin state $`S=1`$ determined by us agree with recent polarization dependent X-ray-absorption experiments.

The metal-insulator transition within the paramagnetic phase of $`\mathrm{V}_2\mathrm{O}_3`$ is generally considered to be the classical example of a Mott-Hubbard metal-insulator transition (MIT). During the last few years, our understanding of the MIT in the one-band Hubbard model has considerably improved, in particular due to the application of dynamical mean-field theory (DMFT).

Within DMFT the electronic lattice problem is mapped onto a self-consistent single-impurity Anderson model. The mapping becomes exact in the limit of infinite coordination number and allows one to investigate the dynamics of correlated lattice electrons non-perturbatively at all interaction strengths. This is of essential importance for a problem like the MIT which occurs at a Coulomb interaction comparable to the electronic band-width. The transition is signaled by the collapse of the quasiparticle peak at the Fermi energy when the interaction is increased. Rozenberg et al.  first applied DMFT to investigate the metal-insulator transition in $`\mathrm{V}_2\mathrm{O}_3`$ in terms of the one-band Hubbard model. Subsequently, the influence of orbital degeneracy was studied by means of the two- and three-band Hubbard model for a Bethe density of states (DOS).

Clearly, a realistic theory of $`\mathrm{V}_2\mathrm{O}_3`$ must take into account the complicated electronic structure of this system. In the high-temperature paramagnetic phase $`\mathrm{V}_2\mathrm{O}_3`$ has a corundum crystal structure in which the $`V`$ ions are surrounded by an octahedron of oxygen ions. This leads to an electronic structure with a $`3d^2`$ $`V^{3+}`$ state, where the two $`e_g`$-orbitals are empty and the three $`t_{2g}`$-orbitals are filled with two electrons. A small trigonal distortion lifts the triple degeneracy of the $`t_{2g}`$-orbitals, resulting in one non-degenerate $`a_{1g}`$-orbital oriented along the c-axis and two degenerate $`e_g^\pi `$ orbitals oriented predominantly in the hexagonal plane. Starting from this orbital structure Castellani et al.  proposed a widely accepted model with a strong covalent $`a_{1g}`$-bond between two V ions along the c-axis. This bonding state is occupied by a singlet pair (one electron per V) and hence does not contribute to the local magnetic moment. The remaining electron per $`V`$ has a twofold orbital degeneracy within the $`e_g^\pi `$ orbitals and a spin $`S=1/2`$. This $`S=1/2`$ model suggested that the half filled, one-band Hubbard model was the simplest possible electronic model describing $`\mathrm{V}_2\mathrm{O}_3`$. However, recent experimental results by Park et al. obtained by polarized X-ray spectroscopy seem to require an interpretation in terms of a $`S=1`$ spin state, and an $`e_g^\pi e_g^\pi `$ orbital state with an admixture of $`e_g^\pi a_{1g}`$ configurations. Subsequently, Ezhov et al.  and Mila et al.  argued for $`S=1`$ models without and with orbital degeneracy, respectively, for the antiferromagnetic insulating phase of $`\mathrm{V}_2\mathrm{O}_3`$. LDA+U calculations indicate that the atomic Hund’s rule is responsible for the high-spin ground state of the V ions. While LDA+U may be used to describe the antiferromagnetic insulating phase of $`\mathrm{V}_2\mathrm{O}_3`$, the metal-insulator transition within the correlated paramagnetic phase is beyond the scope of this approach since the Coulomb interaction is treated within Hartree-Fock. Here the computational scheme LDA+DMFT , obtained by combining electronic bandstructure theory (LDA) with the many-body technique DMFT , is the best available ab initio method for the investigation of correlated electronic systems close to a Mott-Hubbard MIT. To solve the DMFT-equations we employ quantum Monte-Carlo simulations (QMC) which yield a numerically exact solution; the resulting calculational scheme is referred to as LDA+DMFT(QMC).

We start by calculating the density of states (DOS) of paramagnetic metallic $`\mathrm{V}_2\mathrm{O}_3`$ and paramagnetic insulating $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$, respectively, within LDA using the crystal structure data of Dernier. In the LDA DOS, Fig. 1,

one observes the expected behavior: the V $`t_{2g}`$ states are near the Fermi energy and are split into a non-degenerate $`a_{1g}`$ band and doubly degenerate $`e_g^\pi `$ bands; the V $`e_g^\sigma `$ states are at higher energies. The results for corundum $`\mathrm{V}_2\mathrm{O}_3`$ and $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$ are very similar, and are close to those found by Mattheiss and Ezhov et al. for the corundum and the monoclinic phase. The change in the LDA DOS on going from metallic $`\mathrm{V}_2\mathrm{O}_3`$ to insulating $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$ only consists in a slight narrowing of the $`t_{2g}`$ and $`e_g^\sigma `$ bands by $`0.2`$ and $`0.1`$ eV, respectively, as well as a weak downshift of the centers of gravity of both groups of bands, which can be attributed to the crystallographic changes. Most important is the fact that the insulating gap observed experimentally for the Cr-doped system is missing in the LDA DOS. It is generally believed that this insulating gap is due to strong Coulomb interactions which cannot be described adequately within LDA. Using LDA+DMFT(QMC) we will now show explicitly that the insulating gap is indeed caused by the electronic correlations.

In the LDA+DMFT approach the LDA band structure, expressed by a one-particle Hamiltonian $`H_{\mathrm{LDA}}^0`$, is supplemented with the local Coulomb repulsion $`U`$ and Hund’s rule exchange $`J`$:

$`\widehat{H}`$ $`=`$ $`\widehat{H}_{\mathrm{LDA}}^0+U{\displaystyle \underset{m}{}}{\displaystyle \underset{i}{}}\widehat{n}_{im}\widehat{n}_{im}`$ (2)
$`+{\displaystyle \underset{im\stackrel{~}{m}\sigma \stackrel{~}{\sigma }}{}}(V\delta _{\sigma \stackrel{~}{\sigma }}J)\widehat{n}_{im\sigma }\widehat{n}_{i\stackrel{~}{m}\stackrel{~}{\sigma }}.`$
Here, $`i`$ denotes the lattice site; $`m`$ and $`\stackrel{~}{m}`$ enumerate the three interacting $`t_{2g}`$ orbitals. The interaction parameters are related by $`V=U2J`$ which holds exactly for degenerate orbitals and is a good approximation in our case. Furthermore, since the $`t_{2g}`$ bands at the Fermi energy are rather well separated from all other bands we restrict the calculation to these bands (for details of the computational scheme see Refs.). Consequently, only the LDA DOS of the three $`t_{2g}`$ bands shown in Fig.1 enter the calculation. While the Hund’s rule coupling $`J`$ is insensitive to screening effects and may thus be obtained within LDA to a good accuracy ($`J=0.93`$ eV ), the LDA-calculated value of the Coulomb repulsion $`U`$ has a typical uncertainty of at least 0.5 eV. Hence, the critical value of $`U`$ for the MIT in $`\mathrm{V}_2\mathrm{O}_3`$ is not a priori known and must be determined within our scheme.

The spectra obtained by LDA+DMFT(QMC) are shown in Fig.2. They imply that the critical value of $`U`$ for the MIT is about $`5`$ eV. Indeed, at $`U=4.5`$ eV one observes pronounced quasiparticle peaks at the Fermi energy, i.e., characteristic metallic behavior, even for the crystal structure of $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$, while at $`U=5.5`$ eV the form of the calculated spectral function is typical for an insulator for both sets of crystal structure parameters. At $`U=5.0`$ eV one is then at, or very close to, the MIT since there is a pronounced dip in the DOS at the Fermi energy for both $`a_{1g}`$ and $`e_g^\pi `$ orbitals for the crystal structure of $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3`$, while for pure $`\mathrm{V}_2\mathrm{O}_3`$ one still finds quasiparticle peaks. (We note that at $`1000`$K one only observes metallic-like and insulator-like behavior, with a rapid but smooth crossover between these two phases, since a sharp MIT occurs only at lower temperatures).

The critical value of the Coulomb interaction $`U5`$ eV is in reasonable agreement with the values determined spectroscopically by fitting to model calculations, and by constrained LDA. The former gives $`U=45`$ eV for vanadium oxides  while the latter yields  $`U3`$ eV (for $`\mathrm{LaVO}_3`$) to $`U8`$eV, depending on whether the $`e_g`$-electrons participate in the screening or not; without screening, one finds $`U67`$ eV .

To compare with the photoemission spectrum of $`\mathrm{V}_2\mathrm{O}_3`$ by Schramme et al., the LDA+DMFT(QMC) spectra of Fig.2 are multiplied with the Fermi function at $`1000`$ K and Gauss-broadened by $`0.05`$ eV to account for the experimental resolution. The theoretical results for $`U=5`$ eV are seen to be in good agreement with experiment (Fig. 3), in contrast with the LDA results.

We also note that the DOS is highly asymmetric w.r.t the Fermi energy due to the orbital degrees of freedom. The comparison between our results, the data of Müller et al.  obtained by X-ray absorption measurements, and LDA in Fig. 4 shows that, in contrast with LDA, our results not only describe the different bandwidths above and below the Fermi energy ($`6`$ eV and $`23`$ eV, respectively) correctly, but even resolve the two-peak structure above the Fermi energy. Also the interpretation of the two peaks is different in LDA and LDA+DMFT(QMC). While in the latter approach the peak at lower energies ($`1`$ eV) has predominantly $`a_{1g}`$ character and the peak at higher energy ($`3`$ eV) is due to the $`e_g^\pi `$ Hubbard band (see Fig. 2), in LDA the $`a_{1g}`$ and $`e_g^\pi `$ states contribute only below $`1.8`$ eV such that the second peak is entirely due to the $`e_g^\sigma `$ states (see Fig. 1).

Particularly interesting are the spin and the orbital degrees of freedom in $`\mathrm{V}_2\mathrm{O}_3`$. We find (not shown) that for $`U3`$ eV the squared local magnetic moment $`m_z^2=\left(_m[\widehat{n}_m\widehat{n}_m]\right)^2`$ saturates at a value of $`4`$, i.e., there are two electrons with the same spin direction in the ($`a_{1g}`$, $`e_{g1}^\pi `$, $`e_{g2}^\pi `$) orbitals. Thus we conclude that the spin state of $`\mathrm{V}_2\mathrm{O}_3`$ is $`S=1`$ throughout the Mott-Hubbard transition region. This agrees with the measurements of Park et al. and also with the data for the high-temperature susceptibility . The latter correspond to an effective magnetic moment $`\mu _{eff}=2.66\mu _B`$ which is close to the ideal value $`\mu _{eff}=2.83\mu _B`$ for $`S=1`$. The result is at odds with a $`S=1/2`$ model and with the results for a one-band Hubbard model where $`m_z^2`$ changes substantially at the MIT .

For the orbital degrees of freedom we find a predominant occupation of the $`e_g^\pi `$ orbitals, but with a significant admixture of $`a_{1g}`$ orbitals. This admixture decreases at the MIT: in the metallic phase we determine the occupation of the ($`a_{1g}`$, $`e_{g1}^\pi `$, $`e_{g2}^\pi `$) orbitals as (0.37, 0.815, 0.815), and in the insulating phase as (0.28, 0.86, 0.86). This should be compared with the experimental results of Park et al. . From their analysis of the linear dichroism data the authors concluded that the ratio of the configurations $`e_g^\pi e_g^\pi `$:$`e_g^\pi a_{1g}`$ is equal to 1:1 for the paramagnetic metallic and 3:2 for the paramagnetic insulating phase, corresponding to a one-electron occupation of (0.5,0.75,0.75) and (0.4,0.8,0.8), respectively. Although our results show a somewhat smaller value for the admixture of $`a_{1g}`$ orbitals, the overall behavior, including the tendency of a decrease of the $`a_{1g}`$ admixture across the transition to the insulating state, are well reproduced. This agrees with the LDA+U calculation for the antiferromagnetic insulating phase. Further experimental evidence for predominant $`(e_g^\pi ,e_g^\pi )`$ configurations was obtained by polarized neutron diffraction by Brown et al.. Measuring the spatial distribution of the magnetization induced by a magnetic field, they showed that the moment induced on the V atoms is almost entirely due to the electrons in the doubly degenerate $`e_g^\pi `$ orbitals.

In conclusion, starting from the LDA-calculated spectra for paramagnetic $`\mathrm{V}_2\mathrm{O}_3`$ and $`(\mathrm{V}_{0.962}\mathrm{Cr}_{0.038})_2\mathrm{O}_3,`$ and including the missing electronic correlations via DMFT(QMC), we showed that a Mott-Hubbard MIT occurs in the paramagnetic phase at $`U5`$eV. Our results are in very good agreement with the experimentally determined photoemission and X-ray absorption spectra, i.e., above and below the Fermi energy. Furthermore, we calculate the spin state to be $`S=1`$ and find an orbital admixture of $`e_g^\pi e_g^\pi `$ and $`e_g^\pi a_{1g}`$ configurations, which both agree with recent experiments. Thus LDA+DMFT(QMC) provides a remarkably accurate microscopic theory of the strongly correlated electrons in the paramagnetic phase of $`\mathrm{V}_2\mathrm{O}_3`$.

The MIT will eventually become first order at lower temperatures ; QMC simulations at $`T300`$ K are under way, but are very computer-expensive. Furthermore, future ab initio investigations will have to clarify the origin of the discontinuous lattice distortion at the first-order MIT which leaves the lattice symmetry unchanged. Here various scenarios are possible. In particular, the MIT might be the driving force behind the lattice distortion by causing a thermodynamic instability w.r.t. changes of the lattice volume and distortions.

We acknowledge valuable discussions with N. Blümer, R. Claessen, U. Eckern, K.-H. Höck, S. Horn, and S.A. Sawatzky. This work was supported by the Deutsche Forschungsgemeinschaft through SFB 484 and Forschergruppe HO 955/2, by the Russian Foundation for Basic Reasearch grant RFFI-98-02-17275, by the John von Neumann-Institut für Computing, Jülich, and by a Feodor-Lynen grant of the Alexander von Humboldt-Foundation (KH).