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# A Kinetic Theory Approach to Quantum Gravity

## I Introduction

In the last decade a statistical mechanics description of particles, fields and spacetime based on the concept of quantum open systems and the influence functional formalism has been introduced. It reproduces in full the established theory of quantum fields in curved spacetime  and contains also a microscopic description of their stochastic properties, such as noise, fluctuations, decoherence, and dissipation. This new framework allows one to explore the quantum statistical properties of spacetime beyond the semiclassical regime, as well as important non-equilibrium processes in the early universe and black holes, such as particle creation, entropy generation, structure formation, Hawking radiation, horizon fluctuations, backreaction and the black hole information ‘loss’ issues. This theory describing particles and fields is known as statistical, stochastic or kinetic field theory, while that applied to spacetime dynamics defines the stochastic gravity program. ***One can find a sample of original papers leading to the establishment of this field in  and recent reviews in  (the first is mainly on ideas, the second is technical). On statistical field theory, one can find the material most relevant to our discussions here, i.e., the correlation hierarchy, master effective action, decoherence of correlation history and stochastic Boltzmann equation, in .

The search on the gravity side proceeded from the classical level described by Einstein’s general relativity theory to the semiclassical level described by the semiclassical Einstein equation. (This is semiclassical gravity, or curved spacetime quantum field theory with backreaction .) Stochastic gravity is at the next higher level. The progression on the matter side is better known. The classical matter is usually described by a hydrodynamic equation of state. At the semiclassical level it is given by the expectation value of the energy momentum tensor operator of matter fields with respect to some quantum state. We have the microscopic theory of ordinary matter – QED and QCD – so it is easy to deduce its meso and macro forms. On the gravity side it goes the other way. We have the macro theory, Einstein’s general relativity. In our view general relativity is the hydrodynamic regime of the fundamental theory, with the metric and the connection forms as the collective variables in this long wavelength regime, which are likely to lose their meaning and usefulness as we probe into much shorter scales. We want the microscopic theory of spacetime structure and dynamics. This theory is usually referred to as quantum gravity, but it does not mean that quantizing the metric or the connection functions will lead to this micro-theory. In fact if these were the hydrodynamic collective variables doing so will only give us a theory describing the quantized modes of hydrodynamic excitations, not about the microscopic structure of spacetimes . (A similar viewpoint is expressed by Jacobson  from a different angle.)

Our strategy is to look closely into the quantum and statistical mechanical features of the matter field in deepening levels and see what this implies on the spacetime structure at the corresponding levels. (This is different from the induced gravity program  although the spirit is similar).  I made this choice two decades ago because the geometric structure (left hand side) being made of marble, according to Einstein, is beautiful to look at but difficult to chisel into, whereas the sandstone structure (right hand side) of matter, though not as elegant, is more malleable and easier to work with. Thus we work on the quantum matter field from both ends of its structure, the micro structure described by quantum field theory and the macro structure described by hydrodynamics. In statistical physics it is well-known that intermediate regimes exist between the long-wavelength hydrodynamics limit and the microdynamics §§§They are usually lumped together and called the kinetic regime, but I think there must be distinct kinetic collective variables depicting recognizable metastable intermediate structures in this vast interim regime (see  for a more fine-grained description). Following this pathway we need to perform three tasks: First, understand the statistical mechanics of interacting quantum fields in the matter sector. Second, find out from statistical mechanical considerations if there is a corresponding ordering of structure in the gravity sector, starting with Einstein’s general relativity not just as geometro-dynamics  but as geometro-hydrodynamics . Third, construct such a structure for gravity leading to the micro theory of spacetime. A figurative conception is that we are given two knotted vertical poles representing spacetime and matter to build a ladder, with each rung connecting the corresponding knots on two sides representing a distinct level of structure. The lowest rung appearing to us, creatures living at low energy, is hydrodynamics; the next rung is semiclassical gravity, the third, stochastic gravity. Stochastic gravity actually entails all the higher rungs between semiclassical and quantum gravity, much like the BBGKY or the Dyson-Schwinger hierarchy representing kinetic theory of matter fields. One should then ask: What are the salient features of this kinetic theory regime of spacetime structure? What can it reveal about the microscopic theory of spacetime structure? The threads sustaining both the vertical and horizontal structures in this conceptual ladder are two basic issues: micro/macro interface and quantum/classical correspondence. That is why mesoscopic physics also enters into our consideration  in a central way.

Let me indicate three signals flying across these two vertical poles of the ladder which inspired us to the construction of the stochastic gravity theory. 1) Dissipation: Our work in the 80’s on backreaction of particle creation from quantum matter fields in cosmological spacetimes or background fields showed the appearance of dissipation in the background spacetime or field dynamics . 2) Noise and Fluctuation: In trying to understand the statistical mechanical meaning of this dissipation we were led to the understanding that there should be a noise term arising from the fluctuations of the quantum matter field  and correspondingly there should be an equation capturing the effect of noise on metric fluctuations: the Einstein-Langevin equation  which forms the centerpiece of stochastic gravity . 3) Decoherence and Stochasticity: One important understanding which came out of research on quantum to classical transition (which began in the late 80’s for us working on quantum cosmology) was to recognize that a new stochastic regime necessarily lie between the semiclassical and the quantum in almost all physical processes. Noise is instrumental to decoherence in the transition from quantum to classical, resulting in a classical stochastic dynamics.

The question we wish to focus on here is how to relate the stochastic regime to the quantum regime, first for matter field and then for spacetime geometry. We first give a sketch of the two poles here: stochastic gravity and kinetic field theory.

### A From Semiclassical to Stochastic Gravity

In semiclassical gravity the classical spacetime (with metric $`g_{ab}`$) is driven by the expectation value $``$ of the stress energy tensor $`T_{ab}`$ of a quantum field with respect to some quantum state. One main task in the 70’s was to obtain a regularized expression for this quantum source of the semiclassical Einstein equation (SCE) In stochastic gravity of the 90’s the additional effect of fluctuations of the stress energy tensor  enters which induces metric fluctuations in the classical spacetime described by the Einstein-Langevin equation (ELE) . This stochastic term measures the fluctuations of quantum sources (e.g., arising from the difference of particles created in neighboring histories) and is intrinsically linked to the dissipation in the dynamics of spacetime by a fluctuation -dissipation relation which embodies the full backreaction effects of quantum fields on classical spacetime.

The stochastic semiclassical Einstein equation, or Einstein-Langevin equation, takes on the form

$`G_{ab}[g]+\mathrm{\Lambda }g_{ab}`$ $`=`$ $`8\pi G(T_{ab}^{}{}_{}{}^{c}+T_{ab}^{}{}_{}{}^{qs})`$ (1)
$`T_{ab}^{qs}`$ $``$ $`T_{ab}_q+T_{ab}^s`$ (2)
where $`G_{ab}`$ is the Einstein tensor associated with $`g_{ab}`$ and $`\mathrm{\Lambda },G`$ are the cosmological and Newton constants respectively. Here we use the superscripts c, s, q to denote classical, stochastic and quantum respectively. The new term $`T_{ab}^s=2\tau _{ab}`$ which is of classical stochastic nature measures the fluctuations of the energy momentum tensor of the quantum field. To see what $`\tau _{ab}`$ is, first define

$$\widehat{t}_{ab}(x)\widehat{T}_{ab}(x)\widehat{T}_{ab}(x)\widehat{I}$$
(3)
which is a tensor operator measuring the deviations from the mean of the stress energy tensor in a particular state. We are interested in the correlation of these operators at different spacetime points. Here we focus on the stress energy (operator-valued) bi-tensor $`\widehat{t}_{ab}(x)\widehat{t}_{c^{}d^{}}(y)`$ defined at nearby points $`(x,y)`$. A bi-tensor is a geometric object that has support at two separate spacetime points. In particular, it is a rank two tensor in the tangent space at $`x`$ (with unprimed indices) and in the tangent space at $`y`$ (with primed indices).

The noise kernel $`N_{abc^{}d^{}}`$ bitensor is defined as

$$4N_{abc^{}d^{}}(x,y)\frac{1}{2}\{\widehat{t}_{ab}(x),\widehat{t}_{c^{}d^{}}(y)\}$$
(4)
where $`\{\}`$ means taking the symmetric product. In the influence functional (IF)  or closed-time-path (CTP) effective action approach  the noise kernel appears in the real part of the influence action .The noise kernel defines a real classical Gaussian stochastic symmetric tensor field $`\tau _{ab}`$ which is characterized to lowest order by the following relations,

$$\tau _{ab}(x)_s=0,\tau _{ab}(x)\tau _{c^{}d^{}}(y)_s=N_{abc^{}d^{}}(x,y),$$
(5)
where $`_s`$ means taking a statistical average with respect to the noise distribution $`\tau `$ (for simplicity we don’t consider higher order correlations). Since $`\widehat{T}_{ab}`$ is self-adjoint, one can see that $`N_{abc^{}d^{}}`$ is symmetric, real, positive and semi-definite. Furthermore, as a consequence of (4) and the conservation law $`^a\widehat{T}_{ab}=0`$, this stochastic tensor $`\tau _{ab}`$ is divergenceless in the sense that $`^a\tau _{ab}=0`$ is a deterministic zero field. Also $`g^{ab}\tau _{ab}(x)=0`$, signifying that there is no stochastic correction to the trace anomaly for massless conformal fields where $`T_{ab}`$ is traceless. (See ). Here all covariant derivatives are taken with respect to the background metric $`g_{ab}`$ which is a solution of the semiclassical equations. Taking the statistical average of (2) with respect to the noise distribution $`\tau `$, as a consequence of the noise correlation relation (5),

$$T_{ab}^{qs}_s=T_{ab}_q$$
(6)
we recover the semiclassical Einstein equation which is (2) without the $`T_{ab}^s`$ term. It is in this sense that we view semiclassical gravity as a mean field theory.

### B Kinetic Theory of Interacting Quantum Fields

Our viewpoint here is motivated by classical kinetic theory. In the dynamics of a dilute gas  the exact Newton’s or Hamilton’s equations for the evolution of a many body system may be represented by a Liouville equation for the total distribution function or the BBGKY hierarchy for the partial (n- particle) distributions. This reformulation is only formal, which involves no loss of information or predictability. Physical description of the dynamics comes from truncating the BBGKY hierarchy and introducing a causal factorization condition (‘slaving’) whereby the higher order correlations are substituted by functionals of the lower order ones with some causal boundary conditions (like the molecular chaos assumption) ingrained, which accounts for the appearance of dissipation and an arrow of time in the Boltzmann equation.

For illustrative purpose here we can represent quantum gravity as an interacting quantum field (of fermions?) and we shall traverse this passage using the correlation dynamics from the master effective action. The master effective action is a functional of the whole string of Green functions of a field theory whose variation generates the Schwinger -Dyson hierarchy. There are two aspects in this problem: coherence of a field as measured by its correlation (for quantum as well as classical), and quantum to classical transition. We wish to treat both aspects with a quantum version of the correlation (BBGKY) hierarchy, the Schwinger-Dyson equations. There are three steps involved: First, show how to derive the kinetic equations from quantum field theory – or to go from Dyson to Boltzmann . Second, show how to introduce the open system concept to the hierarchy. For this we need to introduce the notion of ‘slaving’ in the hierarchy, which renders a subset made up of a finite number of lower order correlation functions as an effectively open system, where it interacts with the environment made up of the higher correlation functions. Third, show why there should be a stochastic term in the Boltzmann equation when influence of the higher correlation functions are included.

The first step was taken in the mid-80’s, when, amongst many authors (see  for earlier work and  for recent developments) Calzetta and I , showed how the quantum Boltzmann equation arises as a description of the dynamics of quasiparticles in the kinetic limit of quantum field theory. The main element in the description of a nonequilibrium quantum field is its Green functions, whose dynamics is given by the Dyson equations. For the second step, we showed  how the coarse-grained (truncation with slaving) n-point correlation functions behave like an effectively open system. It is easy to illustrate this idea with the lowest order elements in the Schwinger-Dyson hierarchy of correlation functions, consisting of the mean field and the two point function. They are deducible from the CTP (closed-time-path) 2PI (two-particle-irreducible) effective action which has been used to derive the Boltzmann equation  in kinetic field theory, for problems in critical dynamics and many nonequilibrium quantum field processes. Generalizing from $`n=2`$ to $`\mathrm{}`$ yields the master effective action (MEA). In general the full MEA is required to recover full (including phase) information in a quantum field. If we now view the problem in this framework we can see how dissipation and fluctuations arise when the hierarchy is truncated and the higher correlations are slaved (we refer to these two procedures combined as coarse-graining), in the same way how Boltzmann equation is derived from the BBGKY hierarchy. In  we 1) gave a formal construction of the master effective action, 2) showed how truncation in nPI is related to loop expansion and 3) how ‘slaving’ leads to dissipation.

Now for the third step: our assertion is that there should also be a noise term present as source in addition to the collision term in the Boltzmann equation, making it a stochastic Boltzmann, or Boltzmann-Langevin (BL) equation. Can we find the noise in the correlation hierarchy? Note that we are now following the Boltzmann paradigm of effectively open systems, not the Langevin paradigm of stipulated open systems. It is more difficult to find the noise from the BBGKY hierarchy (an example for classical gas is that of Kac and Logan ) or the Schwinger-Dyson series of correlation functions of interacting quantum fields than finding noise in a well-defined environment (e.g., a la Feynman-Vernon). We were partially successful in identifying such a correlation noise  arising from the slaving of the higher correlation functions and proving a fluctuation-dissipation relation for these correlation noises. With the BL equation one can use the correlation hierarchy to infer the quantum microdynamics. From the self-consistency between the matter (quantum field) and the spacetime as suggested by Einstein’s equation one can construct a parallel hierarchy of metric correlation functions induced by the matter field. From this hierarchy, beginning with stochastic gravity, one could begin to unravel the microstructure of spacetime.

This summarizes the two theories which make up the poles of our ladder. We will now try to apply the statistical mechanical ideas to find a route from stochastic to quantum gravity. In Sec. 2 we give a sketch of the stochastic regime in relation to the semiclassical and quantum regimes, with the specific aim of seeking a pathway to quantum gravity. In Sec. 3 we highlight the issues in the statistical mechanics of interacting quantum fields which we need to address. In Sec. 4 we give an example of how the correlation hierarchy of quantum fields can be applied to a possible resolution of the black hole information loss paradox, based on ideas proposed before. Finally in Sec. 5 we develop further some issues anticipated en route, i.e., the reconstruction of coherence via the correlation hierarchy of spacetime fluctuations. This involves ideas from kinetic field theory and mesoscopic transport theory. We end with a task summary.

## II Stochastic in relation to Semiclassical and Quantum Gravity

We see that stochastic semiclassical gravity provides a relation between noise in quantum fields and metric fluctuations. While the semiclassical regime describes the effect of a quantum matter field only through its mean value (e.g., vacuum expectation value), the stochastic regime includes the effect of fluctuations and correlations. We believe that precious new information resides in the two-point functions of the stress energy tensor which may reflect the finer structure of spacetime at a scale when information provided by its mean value as source (semiclassical gravity) is no longer adequate. To appreciate this, it is perhaps instructive to examine the distinction among these three theories: stochastic gravity in relation to semiclassical and quantum gravity . The following observation (adopted from ) will also bring out two other related concepts of correlation (in the quantum field) and coherence (in quantum gravity).

### A Classical, Stochastic and Quantum

For concreteness we consider the example of gravitational perturbations $`h_{ab}`$ in a background spacetime with metric $`g_{ab}`$ driven by the expectation value of the energy momentum tensor of a scalar field $`\mathrm{\Phi }`$, as well as its fluctuations $`\widehat{t}_{ab}(x)`$. Let us compare the stochastic with the semiclassical and quantum equations of motion for the metric perturbation (weak but deterministic) field $`h`$. (This schematic representation was made by E. Verdaguer in Peyresq 3). The semiclassical equation is given by

$$\mathrm{}h=16\pi G\widehat{T}$$
(7)
where $``$ denotes taking the quantum average (e.g., the vacuum expectation value) of the operator enclosed. Its solution can be written in the form

$$h=C\widehat{T},h_1h_2=C_1C_2\widehat{T}\widehat{T}.$$
(8)
The quantum (Heisenberg) equation

$$\mathrm{}\widehat{h}=16\pi G\widehat{T}$$
(9)
has solutions

$$\widehat{h}=C\widehat{T},\widehat{h}_1\widehat{h}_2=C_1C_2\widehat{T}\widehat{T}_{\widehat{h},\widehat{\varphi }}$$
(10)
where the average is taken with respect to the quantum fluctuations of both the gravitational ($`\widehat{g}`$) and the matter ($`\widehat{\varphi }`$) fields. Now for the stochastic equation, we have

$$\mathrm{}h=16\pi G(\widehat{T}+\tau )$$
(11)
with solutions In this schematic form we have not displayed the homogeneous solution carrying the information of the (maybe random) initial condition. This solution will exist in general, and may even be dominant if dissipation is weak. When both the uncertainty in initial conditions and the stochastic noise are taken into account, the Einstein - Langevin formalism reproduces the exact graviton two point function, in the linearized approximation. Of course, it fails to reproduce the expectation value of observables which could not be written in terms of graviton occupation numbers, and it is in these aspects which one needs to reconstruct to get to full quantum gravity. This comment was made by E. Calzetta in a correspondence to the author.

$$h=C\widehat{T}+C\tau ,h_1h_2=C_1C_2[\widehat{T}\widehat{T}+(\widehat{T}\tau +\tau \widehat{T})+\tau \tau ]$$
(12)
Now take the noise average $`_\tau `$ . Recall that the noise is defined in terms of the stochastic sources $`\tau `$ as

$$\tau _\tau =0,\tau _1\tau _2_\tau \widehat{T}_1\widehat{T}_2\widehat{T}_1\widehat{T}_2$$
(13)
we get

$$h_1h_2_\tau =C_1C_2\widehat{T}\widehat{T}_{\widehat{\varphi }}$$
(14)
Note that the correlation of the energy momentum tensor appears just like in the quantum case, but the average here is over noise from quantum fluctuations of the matter field alone.

### B Noise and Fluctuations, Correlations and Coherence

Comparing the equations above depicting the semiclassical, stochastic and quantum regimes, we see first that in the semiclassical case, the classical metric correlations is given by the product of the vacuum expectation value of the energy momentum tensor whereas in the quantum case it is given by the quantum average of the correlation of metric (operators) with respect to the fluctuations in both the matter and the gravitational fields. In the stochastic case the form is closer to the quantum case except that the quantum average is replaced by the noise average, and the average of the energy momentum tensor is taken with respect only to the matter field. The important improvement over semiclassical gravity is that it now carries information on the correlation of the energy momentum tensor of the fields and its induced metric fluctuations. Thus stochastic gravity contains information about the correlation of fields (and the related phase information) which is absent in semiclassical gravity. Here we have invoked the relation between fluctuations and correlations, a variant form of the fluctuation-dissipation relation. This feature moves stochastic gravity closer than semiclassical gravity to quantum gravity in that the correlation in quantum field and geometry fully present in quantum gravity is partially retained in stochastic gravity, and the background geometry has a way to sense the correlation of the quantum fields through the noise term in the Einstein-Langevin equation, which shows up as metric fluctuations.

By now we can see that ‘noise’ as used in this more precise language and broader context is not something one can arbitrarily assign or relegate, as is often done in ordinary discussions, but it has taken on a deeper meaning in that it embodies the contributions of the higher correlation functions in the quantum field. It holds the key to probing the quantum nature of spacetime in this vein. We begin our studies here with the lowest order term, i.e., the 2 point function of the energy momentum tensor which contains the 4th order correlation of the quantum field (or gravitons when they are considered as matter source).Although the Feynman- Vernon way can only accomodate Gaussian noise of the matter fields and takes a simple form for linear coupling to the background spacetime, the notion of noise can be made more general and precise. For an example of more complex noise associated with more involved backreactions arising from strong or nonlocal couplings, see Johnson and Hu  Progress is made now on how to characterize the higher order correlation functions of an interacting field systematically from the Schwinger-Dyson equations in terms of ‘correlation noise’ , after the BBGKY hierarchy. This will prove to be useful for a correlation dynamics /stochastic semiclassical approach to quantum gravity .

Thus noise carries information about the correlations of the quantum field. One can further link correlation in quantum fields to coherence in quantum gravity. This stems from the self-consistency required in the backreaction equations for the matter and spacetime sectors. The Einstein-Langevin equation is only a partial (low energy) representation of the complete theory of quantum gravity and fields. There, the coherence in the geometry is related to the coherence in the matter field, as the complete quantum description should be given by a coherent wave function of the combined matter and gravity sectors. Semiclassical gravity forsakes all the coherence in the quantum gravity sector. Stochastic gravity captures only partial coherence in the quantum gravity sector via the correlations in the quantum fields. Since the degree of coherence can be measured in terms of correlations, our strategy for the semiclassical stochastic gravity program is to unravel the higher correlations of the matter field, going up the hierarchy starting with the variance of the stress energy tensor, and through its linkage with gravity (the lowest rung provided by the Einstein equation), retrieve whatever quantum attributes (partial coherence) of gravity left over from the high energy behavior above the Planck scale. Thus in this approach, focusing on the noise kernel and the stress energy tensor two point function is our first step beyond mean field (semiclassical gravity) theory towards probing the full theory of quantum gravity.

In recent years there has been increasing attention paid to the effects of a fluctuating spacetime such as related to structure formation , black hole event horizons and Hawking radiation , and spacetime foam . Only a small subset of work has included backreaction considerations, such as that of induced metric fluctuations from a quantum scalar in Minkowski spacetime treated by , which is closest to the spirit of our description above. Better understanding in the relation of quantum correlation functions with its classical  and stochastic  counterparts is also conducive to the pursuit of our program.

To continue this line of thought to seek a pathway to the micro-structure of spacetime (our definition of quantum gravity) via the correlation hierarchy, we need some more discussions on the statistical mechanics of quantum fields.

## III Statistical Mechanics of an Interacting Quantum Field

Though interacting quantum fields is a familiar subject which one learns in the first lessons of quantum field theory, not much has been explored in its statistical mechanical content. It is surprisingly rich, much like the role an ordinary box of gas molecules plays in Boltzmann’s sophisticated theory of kinetics, dissipation and arrow of time. In Sec. I B we mentioned the three steps taken to obtain a stochastic Boltzmann equation and the two aspects: The micro-macro relation and the quantum to classical transition. Here we expand on those two aspects. Details can be found in

The statistical mechanical properties of interacting quantum fields can be studied in terms of the dynamics of the correlation functions. The full dynamics of an interacting quantum field may be described by means of the Dyson- Schwinger equations governing the infinite hierarchy of Wightman functions which measure the correlations of the field. This hierarchy of equations can be obtained from the variation of the infinite particle irreducible, or ‘master’ effective action (MEA). Truncation of this hierarchy gives rise to a quantum subdynamics governing a finite number of correlation functions (which constitute the ‘system’). ‘Slaving’ refers to expressing the higher order correlation functions (which constitute the ‘environment’) in terms of the lower-order ones by functional relations such as the ‘factorization’ and the imposition of causal conditions (‘molecular chaos’ assumption). The latter condition induces dissipation in the dynamics of the subsystem. In addition to the collision integrals there should also be a stochastic source representing the fluctuations of the environment, which we call the ‘correlation noise’. We posit that at each level of the hierarchy these two aspects should be related by a fluctuation-dissipation relation.

This is the quantum field equivalent of the BBGKY hierarchy in Boltzmann’s theory. Any subsystem involving a finite number of correlation functions defines an effective theory. The relation of loop expansion and correlation order was expounded . We see that ordinary quantum field theory which involves only the mean field and a two-point function, or any finite-loop effective action in a perturbative theory are, by nature, also effective theories. Histories defined by lower-order correlation functions can be decohered by the noises from the higher order functions and acquire quasi-classical stochastic attributes. We think this scheme invoking the correlation order is a natural way to describe the quantum to classical transition for a closed system as it avoids ad hoc stipulation of the system-environment split. It is in this spirit that our kinetic theory approach to quantum gravity works.

### A  Statistical Mechanics Aspect: Correlation Dynamics in the BBGKY or Dyson-Schwinger Hierarchy

So we want to describe an interacting quantum field in terms of the (infinite number of) correlation functions. In the consistent history approach  to quantum mechanics, we view the ‘mean’ field not as the actual expectation value of the field, but rather as representing the local value of the field within one particular history. Quantum evolution encompasses the coherent superposition of all possible histories and these quantities are subject to fluctuations. This naturally introduces into the theory stochastic elements, which has hitherto been largely ignored in the usual description of quantum field theory. The usual loop expansion in quantum field theory is replaced in our scheme by the correlation functions up to a certain order acting as independent variables, along with the ‘mean’ field, which themselves are subject to fluctuations.

Our starting point is the well-known fact that the set of all Wightman functions (time ordered products of field operators) determines completely the quantum state of a field . Instead of following the evolution of the field in any of the conventional representations (Schrödinger, Heisenberg or Dirac’s), we focus on the dynamics of the full hierarchy of Wightman functions. To this end it is convenient to adopt Schwinger’s “closed time-path” techniques , and consider time ordered Green functions as a subset of all Green functions path- ordered along a closed time loop. The dynamics of this larger set is described by the Dyson - Schwinger equations.

We first showed that the Dyson- Schwinger hierarchy may be obtained via the variational principle from a functional which we call the ‘Master Effective Action’ (MEA). This is a formal action functional where each Wightman function enters as an independent variable. We then showed that any field theory based on a finite number of (mean field plus ) correlation functions can be viewed as a subdynamics of the Dyson- Schwinger hierarchy. The specification of a subdynamics involves two steps: First, the hierarchy is truncated at a certain order. A finite set of variables, say, the lowest nth order correlation functions, is identified to be the ‘relevant’  variables, which constitute the subsystem. Second, the remaining ‘irrelevant’ or ‘environment’ variables, say, the n+1 to $`\mathrm{}`$ order correlation functions, are slaved to the former. Slaving (imposition of the factorization and causal conditions) means that irrelevant variables are substituted by set functionals of the relevant variables. The process of extraction of a subdynamics from the Dyson- Schwinger hierarchy shows up at the level of the effective action, where the MEA is truncated to a functional of a finite number of variables. The finite effective actions so obtained (the influence action ) are generally nonlocal and complex, which is what gives rise to the noise and dissipation in the subdynamics. Moreover, since the slaving process generally involves a choice of causal initial conditions, an arrow of time (irreversibility) appears in the cloak of dissipation in the subdynamics .

### B Quantum-Classical Aspect: Decoherence of Correlation History

Decoherence is brought on by the effect of a coarse-grained environment (or ‘irrelevant’ sector) on the system (or the ‘relevant’ sector). In the open systems philosophy, this split is imposed by hand, as when some of the fields, or the field values within a certain region of spacetime, are chosen as relevant. This is not appropriate for treating close or nearly close systems which is what we have at hand. Instead, we adopt the consistent histories view  of the quantum to classical transition problem, but instead of introducing projections along histories as in the decoherent histories scheme  \**\**\**A closely related ongoing program is deducing hydrodynamic variables and dynamics  . It would be interesting to ask what the kinetic regime would be like in the decoherent histories scheme. we let the correlation ordering in the full hierarchy act as its own projection. For any given degree of accuracy of observation or measurement which can be carried out on the close system there is a corresponding correlation order which is commensurate with it. What results is an effectively open system described by an effective theory characteristic of the physics of the energy or length scale defined by the highest correlation order effective in the system. There is no need to select a priori a relevant sector within the theory. This is the main philosophy behind the decoherence of correlation histories (DCH)  approach. In this framework, decoherence occurs as a consequence of the fluctuations in the higher order correlations and results in a classical dissipative dynamics of the lower order correlations.

Applying the DCH scheme to interacting quantum fields we consider the full evolution of the field described by the Dyson- Schwinger hierarchy as a fine- grained history while histories where only a finite number of Wightman functions are freely specified (with all others slaved to them) are coarse-grained. We have shown that the finite effective actions obtained for the subsystems of lower-order correlations are related to the decoherence functional between two such histories of correlations , its acquiring an imaginary part signifies the existence of noise which facilitates decoherence. Thus decoherence of correlation histories is a necessary condition for the relevance of the classical theory as a description of observable phenomena. It can be seen that if the classical theory which emerges from the quantum subdynamics is dissipative, then it must also be stochastic. †††††† Because the fundamental variables are quantum in nature, and therefore subject to fluctuations, a classical, dissipative dynamics would demand the accompaniment of stochastic sources in agreement with the ‘fluctuation - dissipation theorems’, for, otherwise, the theory would permit unphysical phenomena as the damping away of zero - point fluctuations.  From our correlation history viewpoint, the stochasticity is in fact not confined to the field distributions– the correlation functions would become stochastic as well .

Taking the truncated hierarchy as an effectively open system we can relate the imaginary part of the finite effective actions describing the truncated correlations to the auto-correlation of the stochastic sources, i.e., correlation noises. From the properties of the complete (unitary) field theory which constitutes the closed (untruncated) system, one can show that the imaginary part of the effective action is related to the nonlocal part of the real part of the effective action which depicts dissipation. This is the origin of the fluctuation- dissipation relations for non-equilibrium systems . With this additional stochastic source which drives the classical fields and their correlation functions, we obtain a set of Boltzmann-Langevin equations.

We thus see the interplay of two major paradigms in nonequilibrium statistical mechanics: the Boltzmann-BBGKY and the Langevin-Fokker-Planck descriptions and the intimate connection between dissipation, fluctuations/noise and decoherence , now manifesting in the hierarchy of correlations which defines the graded subsystems.

## IV Correlations in a Quantum Field and Black Hole Information Paradox

We now give an example of how the idea of correlation hierarchy can be applied to understand certain puzzling phenomena in semiclassical gravity, such as the black hole information loss paradox. The use of kinetic field theory ideas was first proposed in . Similar viewpoint can be found in .

We assume that the black hole and the quantum field with Hawking radiation together constitute a closed system. Even though the quantum field might be assumed to be free in the beginning, interaction still exists in its coupling with the black hole, especially when strong backreaction is included. We can model this complete system by an interacting quantum field. A particle- field system is a particular case of it. Of course a black hole is different from a particle. In this modeling, we will first explain how information is registered or ‘lost’ in an interacting quantum field, then the distinct features of a black hole and finally, the information loss paradox of black hole systems.

To approach the black hole information loss paradox we need to understand three conceptual points: ‡‡‡‡‡‡The idea introduced in  which is reproduced here was based on several components developed in varying depths since 1986: The development of the correlation dynamics in quantum fields formalism was done with Esteban Calzetta , that of viewing black hole radiance and inflation as exponential scaling  was explored with Yuhong Zhang  partly based on work on critical phenomena done earlier with Denjoe O’Connor . For general background on this issue, see the review of Page  which contains a comprehensive list of references till 1993, and Bekenstein  more recently.
1) How does one characterize the information content of a quantum field (interacting, as a model for the black hole - quantum field closed system, with backreaction)
2) How does the information flow from one part of this closed system (hole) to another (field) and vice versa in the lifetime of the black hole? Does information really get ‘lost’? If yes, where has it gone? Can it be retrieved? If no, where does it reside?
3) What is special about black hole radiation system as distinct from ordinary particle / field system?

### A Correlation functions as registrar and correlation dynamics as flow-meter of information in quantum fields

The set of correlation functions provides us with the means to register the information content of a quantum field. As mentioned above, the complete set of $`n=\mathrm{}`$ correlation (Wightman) functions carries the complete information about the quantum state of the field. A subset of it which defines the subsystem, such as the mean field and the 2-point function, as is used in the ordinary description of (effective) field theory, carries only partial information. The missing information resides in the correlation noise, and manifests as dissipation in the subsystem dynamics. In this framework, the entropy of an incompletely determined quantum system is simply given by $`S=Tr\rho _{red}ln\rho _{red}`$, where the reduced density matrix of the subsystem (say, consisting of the lower correlation orders) is formed by integrating out the environmental variables (the higher correlation orders) after the hierarchy is truncated with causal factorization conditions.

While the set of correlation functions act as a registrar of information of the quantum system, keeping track of how much information resides in what order, the dynamics of correlations as depicted by the hierarchy of equations of motion derived from the master effective action depicts the flow of information from one order to another, up or down or criss-crossing the hierarchy. Correlation dynamics has been proposed for the description of many body systems before , and applied to molecular and plasma kinetics. In the light of the above theoretical description we see this scheme as a potentially powerful way to systemize quantum information, i.e., keeping track of the content and flow of information in a coherent or partially coherent quantum system.

### B Information appears lost to subsystems of lower order correlations – ‘missing’ information stored in higher order correlations

Most measurements of a quantum field system are of a local or quasilocal nature. If one counts the information content of a system based on the mean field and the lowest order correlation functions, as in the conventional way (of defining quantum field theory in terms of, e.g., 2PI effective action), one would miss out a good portion of the information in the complete system, as much of that now resides in the higher order correlation functions in the hierarchy. These invoke nonlocal properties of the field, which are not easily accessible in the ordinary range of accuracy in measurements. Such an observer would then report a loss of information in his way of accounting (which is taken to be in agreement with other observers with the same level of accuracy of measurement). Only observers which have access to all orders (the ‘master’ in the master effective action) would be able to see the complete development of the system and be able to tell when the nth order observer begins to lose track of the information count and report an information loss. This is more easily seen in molecular dynamics: For observers confined to measuring one particle distribution functions (truncation of the BBGKY hierarchy) and with the molecular chaos assumptions implicitly invoked (causal factorization condition, or ‘slaving’), he would report on information loss (not if it is a simple truncation with no slaving, as the subsystem will then be closed). This is how Boltzmann reasons out the appearance of dissipation in ordinary macroscopic physical phenomena. The same can be said about measurement of quantum systems.

### C Exponential scaling in Hawking effect facilitates information transfer to the higher correlations. Black hole with its radiation contains full information, but retrieval requires probing the higher order nonlocal properties of the field

How is this scheme useful in addressing the black hole information problem? How is the black hole / quantum field system different from the ordinary cases? The above scheme can explain the apparent loss of information in a quantum system, but there is an aspect distinct to black holes or systems emitting thermal radiance. It was observed that all mechanisms of emission of (coherent) thermal radiance such as the Hawking effect in black holes, or the Unruh effect in accelerated detectors, involve an exponential redshifting process in the system . This can be compared to the scaling transformation in treating critical phenomena . After sufficient exponential redshifting (at late times of collapse) and the black hole is emitting thermal radiance, the system has reached a state equivalent to the approach to a critical point in phase transition. There, the physical properties of the system are dominated by the infrared behavior, and as such, the lowest order correlation functions are no longer sufficient to characterize the critical phenomena. The contribution of higher order correlation functions would become important. Note that in ordinary situations, only the mean field and the 2 or 3 point correlation functions are needed to give an adequate description of the dynamics of the system. But for black holes or similar systems where exponential red-shifting is at work, higher order correlations are readily activated. The information content profile for a quantum field in the presence of a black hole would be very different from ordinary systems, in that it is more heavily populated in the higher order correlations. If one carries out measurements which are only sensitive to the lower correlations, one would erroneously conclude that there is information loss.

So, following the correlation dynamics of the black hole / field system, while the state of the combined system remains the same as it had begun, there is a continuous shifting of information content from the black hole to the higher correlations in the field as it evolves. Correlation dynamics of fields can be used to keep track of this information flow. We speculate that the information content of the field will be seen to shift very rapidly from low correlation orders to the higher ones as Hawking radiation begins and continues. The end state of the system would have a black hole evaporated, and its information content transferred to the quantum field, with a significant portion of it residing in the higher order nonlocal correlations.

This is, however, not the end of the story for the correlation dynamics and information flow in the field. The information contained in the field will continue, as it does in general situations, to shift across the hierarchy. As we know from the BBGKY description of molecular dynamics, after the higher correlation orders in the hierarchy have been populated – and for systems subjected to exponential red-shifting this condition could be reached relatively quickly – the information will begin to trickle downwards in the hierarchy, though far slower than the other direction initially. The time it takes (with many criss-crossing) for the information to return to the original condition is the Poincare recurrence time. This time we suspect is the upper bound for the recoherence time, the time for a coherent quantum system interacting with some environment to regain its coherence . It would be interesting to work out the information flow using the correlation dynamics scheme for a few sample systems, both classical and quantum, so as to distinguish the competing effects of different characteristic processes in these systems, some quantum, some statistical (e.g., decoherence time, relaxation time, recoherence time and recurrence time). \**\**\**Our depiction above uses the interacting field model. Simpler cases might show somewhat degenerate behavior. An example is the interesting result of recoherence reported by Anglin et al . We think their reported result of a recoherence time of the order of the relaxation time is special to the simple model of particle free-field interaction. As the field modes couple only through their interaction with the particle, and not amongst themselves, there is no structure or dynamics of the information content of the field itself, and the only time scale for it to return is via interaction with the particle, which is why the recoherence time is related to the relaxation time of the particle. We expect in more general and complex systems (thus excluding many spin systems) the recoherence time is much longer than the relaxation time, more in the order of the recurrence time.

## V From Stochastic to Quantum Gravity via Metric Correlation Hierarchy

After this expose of the notion of correlation dynamics (kinetic theory) representation of quantum field theory, and an example of its application to dealing with some conceptual issues, we now return to the main progression of ideas: What then? Where is quantum gravity?

### A Quantum Coherence from Correlations of Induced Metric Fluctuations

Let us take another look at the equations in the Section where we compare the relation of semiclassical and the stochastic regimes with the quantum regime. We see first that in the semiclassical case, the classical metric correlations is given by the product of the vacuum expectation value of the energy momentum tensor whereas in the quantum case the quantum average of the correlation of metric (operators) is given by the quantum average with respect to the fluctuations in both the matter and the gravitational fields. In the stochastic case the form is closer to the quantum case except that now the quantum average is replaced by the noise average, and the average of the energy momentum tensor is taken with respect only to the matter field. The important improvement over the semiclassical case is that it now carries information on the correlation of the energy momentum tensor of the fields and its induced metric fluctuations. This is another way to see why the stochastic description is closer to the quantum truth. More intuitively, the difference between quantum and semiclassical is that the latter loses all the coherence in the quantum gravity sector. Stochastic improves on the semiclassical situation in that partial information related to the coherence in the gravity sector is preserved as is reflected in the backreaction from the quantum fields and manifests as induced metric fluctuations. That is why we need to treat the noise terms with maximal respect. It contains quantum information absent in the classical. The coherence in the geometry is related to the coherence in the matter field, as the complete quantum description should be given by a coherent wave function of the combined matter and gravity sectors. Since the degree of coherence can be measured in terms of correlations our strategy is to examine the higher correlations of the matter field, starting with the variance of the energy momentum tensor in order to probe into or retrieve whatever partial coherence remains in the quantum gravity sector. The noise we worked out in the Einstein-Langevin equation above contains the 4th order correlation of the quantum field (or gravitons when considered as matter source) and manifests as induced metric fluctuations.

If we view classical gravity as an effective theory, i.e., the metric or connection functions as collective variables of some fundamental particles which make up spacetime in the large and general relativity as the hydrodynamic limit, we can also ask if there is a mid-way weighing station like kinetic theory from molecular dynamics, from quantum micro-dynamics to classical hydrodynamics. This transition involves both the micro to macro transition and the quantum to classical transition, which is what constitutes the mesoscopic regime for us.

### B Stochastic Boltzmann-Einstein Equations for Spacetime Correlations and Fluctuations

In the Introduction we have defined the master effective action and showed its relation to the Schwinger-Dyson hierarchy. From this one can establish a kinetic theory of nonlinear quantum fields . Here a brief description of the difference between an open and an effectively open system is perhaps useful. While the Langevin equation describes an open system, its noise source arising from coarse-graining the environment, the full BBGKY hierarchy describes a closed system, coarse-graining (truncation and slaving) the hierarchy yields an effectively open system, for which Boltzmann’s theory is the lowest order example. The Boltzmann equation describes the evolution of one particle distribution function driven by a 2 particle collision integral with causal factorization condition (an example of slaving). Note that truncation without slaving will not produce an open system, the nth order correlation functions constitute a smaller closed system. They obey an equation of the Vlasov type which is unitary. Inclusion of a noise source representing the slaved contributions of the higher correlation functions gives the stochastic Boltzmann equation. The stochastic Boltzmann equation  contains features which would enable us to make connection with the stochastic equation in semiclassical gravity.

The hierarchical structure illustrated here for interacting quantum fields can be extended to a description of the micro-structure of spacetime – assuming that it can be represented by some interacting quantum field, or its extended version, string field theory. Starting with stochastic gravity we can get a handle on the correlations of the underlying field of spacetime by examining (observationally if possible, e.g., effects of induced spacetime fluctuations) the hierarchy of equations, of which the Einstein-Langevin equation is the lowest order, i.e., the relation of the mean field to the two point function, and the two point function to the four (variance in the energy momentum tensor), and so on. One can in principle move higher in this hierarchy to probe the dynamics of the higher correlations of spacetime substructure. This addresses the correlation aspect; the quantum to classical aspect can be treated by the decoherence of correlation histories  scheme discussed in an earlier section. \*†\*†\*†In  I also brought up the relevance of the large N expansion in gravity for comparison. There exists a relation between correlation order and the loop order . One can also relate it to the order in large N expansion (see, e.g., ). It has been shown that the leading order 1/N expansion for an N-component quantum field yields the equivalent of semiclassical gravity . The leading order 1/N approximation yields mean field dynamics of the Vlasov type which shows Landau damping which is intrisically different from the Boltzmann dissipation. In contrast the equation obtained from the nPI (with slaving) contains dissipation and fluctuations manifestly. It would be of interest to think about the relation between semiclassical and quantum in the light of the higher 1/N expansions , which is quite different from the scenario associated with the correlation hierarchy.

### C Strongly Correlated Systems: Spacetime Conductance Fluctuations

At this point it is perhaps useful to bring back another theme we explored in earlier exposition of this subject matter, i.e., semiclassical gravity as mesoscopic physics. \*‡\*‡\*‡ To practitioners in condensed matter and atomic/optical physics, mesoscopia refers to rather specific problems where, for example, the sample size is comparable to the probing scale (nanometers), or the interaction time is comparable to the time of measurement (femtosecond), or that the electron wavefunction correlated over the sample alters its transport properties, or that the fluctuation pattern is reproducible and sample specific. Take quantum transport. Traditional transport theory applied to macroscopic structures are based on kinetic theory while that for mesoscopic structures is usually based on near-equilibrium or linear response approximations (e.g., Landauer-Bütiker formula). New nanodevice operations involve nonlinear, fast-response and far-from-equilibrium processes which are sensitive to the phases of the electronic wavefunction over the sample size. These necessitate a new microscopic theory of quantum transport. One serious approach is using the Keldysh method in conjunction with Wigner functions. It is closely related to the closed-time-path formalism we developed for nonequilibrium quantum fields aimed for similar problems in the early universe and black holes .

Viewing the issues of correlations and quantum coherence in the light of mesoscopic physics we see that what appears on the right hand side of the Einstein-Langevin equation, the stress-energy two point function, is analogous to conductance of electron transport which is given by the current-current two point function. What this means is that we are really calculating the transport functions of the matter particles as depicted here by the quantum fields. Following Einstein’s observation that spacetime dynamics is determined by (while also dictates) the matter (energy density), we expect that the transport function represented by the current correlation in the fluctuations of the matter energy density would also have a geometric counterpart and equal significance at a higher energy than the semiclassical gravity scale. This is consistent with general relativity as hydrodynamics: conductivity, viscosity and other transport functions are hydrodynamic quantities. Here we are after the transport functions associated with the dynamics of spacetime structures. The Einstein tensor correlation function illustrated in an earlier section is one such example. For many practical purposes we don’t need to know the details of the fundamental constituents or their interactions to establish an adequate depiction of the low or medium energy physics, but can model them with semi-phenomenological concepts like mean free path and collisional cross sections applicable at the lowest level (where correlation and coherence are ignored). In the mesoscopic domain the simplest kinetic model of transport using these concepts are no longer accurate enough. One needs to work with system-environment models and keep the phase information of the collective electron wave functions. When the interaction among the constituents gets stronger, or the probing scale gets shorter, effects associated with the higher correlation functions of the system begin to show up. Studies in strongly correlated systems are revealing in these regards. For example, conductance fluctuations obtained from the 4 point function of the current carry important information such as the sample specific signature and universality. Although we are not quite in a position, technically speaking, to calculate the energy momentum 4 point function (see, however, ), thinking about the problem in this way may open up many interesting conceptual possibilities, e.g., what does universal conductance fluctuations mean for spacetime and its underlying constituents? (In the same vein, I think studies of nonperturbative solutions of gravitational wave scattering in M(atrix) theory  or exact solutions of colliding gravitational waves (see, e.g. , the Khan-Penrose or Nutku-Halil solutions, and Misner’s harmonic mapping theory ) will also reveal interesting information about the underlying structure of spacetime beyond the hydrodynamic realm). Thus, viewed in the light of mesoscopic physics, with stochastic gravity as a stepping stone, we can begin to probe into the higher correlations of quantum matter and with them the associated excitations of the collective modes in geometro-hydrodynamics, the kinetic theory of spacetime meso-dynamics and eventually quantum gravity – the theory of spacetime micro-dynamics.

### D Task Summary

To summarize, our pathway from stochastic to quantum gravity is via the correlation hierarchy of induced metric fluctuations. This involves three essential tasks: 1) Deduce the correlations of metric fluctuations from correlation noise in the matter field; 2) Reconstitution of quantum coherence – this is the reverse of decoherence – from these correlation functions and 3) Use the Boltzmann-Langevin equations to identify distinct collective variables depicting recognizable metastable structures in the kinetic and hydrodynamic regimes of quantum matter fields and how they demand of the corresponding spacetime counterparts. This will give us a hierarchy of generalized stochastic equations – call them the Boltzmann-Einstein hierarchy for quantum gravity – for each level of spacetime structure, from the macroscopic (general relativity) through the mesoscopic (stochastic gravity) to the microscopic (quantum gravity). These equations in the Boltzmann-Einstein hierarchy should be derivable from a master effective action of quantum gravity, a good challenge for the future. This is not the Einstein-Boltzmann equation in classical general relativity and kinetic theory which frames the classical matter in the Boltzmann style as source of the Einstein equation. Our quantum or stochastic Boltzmann-Einstein equation refers to gravity and spacetime alone. ‘Boltzmann’ is to show the kinetic theory nature, and ‘Einstein’ to show its spacetime structure, albeit these two giants provide their respective theories only for the lowest correlation order and its dynamics: in distribution function of spacetime and in geometro-hydrodynamics respectively.

Before we close let me add a remark that another route in connecting general relativity (read: hydrodynamics) to kinetic theory is via the covariant Wigner function in curved spacetimes. This was initiated by Calzetta, Habib, Hu  and pursued further by Antonsen and Fonarev . It has the advantage that much work has been done in relating classical to quantum and relating hydrodynamics to kinetic theory via the Wigner function. The Wigner function obeys a Fokker-Planck equation; indeed a Wheeler-De Witt-Vlasov equation for mini-superspace quantum cosmology has been obtained before . The kinetic theory formulation of quantum gravity via the Wigner function can be carried out in parallel to the Einstein-Langevin formulation presented here (if we talk about pure spacetime structure without quantum fields, we can assume that the quantum field source is played by gravitons), as the relation between a Langevin equation and a Fokker-Planck equation is well-known. There is a hierarchy of Wigner functions corresponding to that of the correlation hierarchy discussed here. What needs to be done in the latter approach to bring it to a par with the former is to extract the noise term (see, e.g., )at the level of stochastic Boltzmann equation if we work with an interacting quantum field, or with the Boltzmann-Einstein hierarchy of quantum gravity if we refer to the hierarchy of the micro-structure of spacetime. The nature of our quest and the task to be performed are similar.

Now to the tasks: Indications of task 1) is exemplified by the recent work of Martin and Verdaguer  where they derived for perturbations off Minkowski space the Einstein tensor correlation function. An example of task 3) is the metric conductance fluctuations explored in the work of Shiokawa . Task 2), the reconstitution of quantum phase information from correlation functions in the field, is illustrated here with a suggestion based on the correlation hierarchy applied to the black hole information ‘loss’ puzzle . We intend to return to this issue with the model of a relativistic particle moving in a quantum field  based on the theses works of Philip Johnson  and Alpan Raval ). Further discussions of hydrodynamic excitations of spacetimes can be found in . Last but not least, even though we focus here on the kinetic / hydrodynamic theory and noise / fluctuations aspects in seeking a clue to the micro theory of spacetime from macroscopic constructs, another very important factor is topology. Topological features can have a better chance to survive the coarse-graining or effective / emergent processes to the macro world and can be a powerful key to unravel the microscopic mysteries.

To conclude, a simple message of this paper is that at our current level of understanding perhaps it is more fruitful or even correct to probe into the macro to micro aspect than simply quantizing the metric or connection form of general relativity.

Acknowledgement The ideas expressed here grew from my thoughts in work done for the last fifteen years, many in collaboration with Esteban Calzetta. The recent work of Enric Verdaguer and his students on stochastic gravity provides the most thorough and solid explication of this theory. I thank them for many enjoyable discussions and their enduring friendship. I started learning nonequilibruim statistical mechanics two decades ago by asking Professor Robert Dorfman questions and sitting in a course offered by Professor Robert Zwanzig. I’d like to take this opportunity to express my gratitude to these two esteemed colleagues. I would also like to thank two other close colleagues and friends, Ted Jacobson, for sharing some of my views yet challenging me with probing questions, and Professor Ching-Hung Woo, with his thoughtful comments. The Peyresq meetings have provided a forum for these ideas to be explored and aired. I wish to thank the principal organizer, Edgard Gunzig, for his skillful organization and warm hospitality. This research is supported in part by the National Science Foundation under grant PHY98-00967.


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# Process 3→3 and crossing symmetry violation

## 1 Introduction

During the past decade the growing interest to the process of lepton pair production in the strong Coulomb fields appeared. This is connected mainly with beginning of operation the relativistic heavy ion collider RHIC (Lorentz factor $`\gamma =\frac{E}{m}=108`$) and the new collider LHC ($`\gamma =3000`$) which will operate in the nearest future. At such energies the lepton pairs yield becomes huge (remind that the total cross section of the process $`A+BA+B+e^++e^{}`$ grows with energy as the third power of the logarithm ), so that a detail analysis of this process, with taking into account the Coulomb corrections (CC) is required. Such work has been done during last years and a lot of papers are devoted to this subject. Nevertheless the problem turn out to be more complex than it seems from the first glance. For a review of the works in this direction see for example  and references therein. We want only to notice the exciting result obtained in the series of papers : the Coulomb corrections to the process $`A+BA+B+e^++e^{}`$ enters the amplitude of this process in such a way that its cross section is determined solely by lowest (Born) term. At present we understand that this result is the incorrect application of crossing symmetry property which, as it is known long ago (see e.g. ), is valid only on the Born level. As an obvious example of the crossing symmetry violation we want to cite the process of lepton pair photoproduction on the nuclei and its counterpart the bremsstrahlung in lepton–nucleus scattering. Amplitudes of both processes are determined by Coulomb phase which is infrared stable in the case of pair photoproduction while it is infrared divergent in the case of bremsstrahlung and this difference can’t be adjust by trivial crossing change of variables. Nevertheless taking into account the importance of the problem and permanent interest to it from scientific society we calculate the full amplitude for the process $`33`$ accounting all possible photon exchanges among the colliding relativistic particles. From its comparison with the amplitude of the process $`24`$ one can see that the crossing symmetry property becomes invalid whereas one takes into account the final state interaction.

## 2  The Born amplitude

Let us construct the amplitude of the process $`33`$ represented in Fig. 1 (a, b)

$$A_1(p_1)+A_2(p_2)+C(p_3)A_1(p_1^{})+A_2(p_2^{})+C(p_3^{}).$$
(1)
We consider the kinematics when all the energy invariants which determined the process (1) are large, compared with the masses of involved particles and the transferred momenta

$$s=(p_1+p_2)^2,s_1=(p_1+p_3)^2,s_2=(p_3+p_2)^2,$$

$$q_1^2=(p_1p_1^{})^2,q_2^2=(p_2p_2^{})^2,q_3^2=(p_3p_3^{})^2,$$
(2)
$$p_1^2=p_{1}^{}{}_{}{}^{2}=m_1^2,p_2^2=p_{2}^{}{}_{}{}^{2}=m_2^2,p_3^2=p_{3}^{}{}_{}{}^{2}=m^2,$$

$$ss_1s_2q_1^2q_2^2q_3^2.$$

For the Born amplitude of the process (1) one can write

$`M_{(1)}^{(1)}=i(4\pi \alpha )^2Z_1Z_2\overline{u}(p_1^{})\gamma _\mu u(p_1)\overline{u}(p_2^{})\gamma _\nu u(p_2){\displaystyle \frac{\overline{u}(p_3^{})O_{\rho \sigma }u(p_3)g^{\mu \sigma }g^{\nu \rho }}{q_1^2q_2^2}},`$ (3)
where $`Z_{1,2}`$ are the charge numbers of the colliding nuclei. We use Sudakov’s parameterization for all four–momenta entering the problem (for details see )

$$q_1=\alpha _1\stackrel{~}{p}_2+\beta _1\stackrel{~}{p}_1+q_1,q_2=\alpha _2\stackrel{~}{p}_2+\beta _2\stackrel{~}{p}_1+q_2,$$

$$p_1^{}=\alpha _1^{}\stackrel{~}{p}_2+\beta _1^{}\stackrel{~}{p}_1+p_1^{},p_2^{}=\alpha _2^{}\stackrel{~}{p}_1+\beta _2^{}\stackrel{~}{p}_1+p_2^{},$$
(4)
$$p_3=\alpha _3\stackrel{~}{p}_1+\beta _3\stackrel{~}{p}_1+p_3,p_3^{}=\alpha _3^{}\stackrel{~}{p}_1+\beta _3^{}\stackrel{~}{p}_1+p_3^{},$$

and the Gribov’s decomposition of the metric tensor in the longitudinal and transverse parts

$$g_{\mu \nu }=g_{\mu \nu }+\frac{2}{s}\left(\stackrel{~}{p}_{1\mu }\stackrel{~}{p}_{2\nu }+\stackrel{~}{p}_{1\nu }\stackrel{~}{p}_{2\mu }\right),$$

with light–like 4-vectors $`\stackrel{~}{p}_{1,2}`$. For the kinematics of the process we have

$`s=2\stackrel{~}{p}_1\stackrel{~}{p}_2,\beta _1+\beta _3=\beta _3^{},\alpha _2+\alpha _3=\alpha _3^{},`$ (5)
$`g_{\mu \sigma }={\displaystyle \frac{2}{s}}\stackrel{~}{p}_{1\sigma }\stackrel{~}{p}_{2\mu },g_{\nu \rho }={\displaystyle \frac{2}{s}}\stackrel{~}{p}_{1\nu }\stackrel{~}{p}_{2\rho },`$
$`q_1^2=q_1^2=𝐪_\mathrm{𝟏}^2,q_2^2=q_2^2=𝐪_\mathrm{𝟐}^2,`$
where we use two–dimensional vectors in the plane transverse to the z-axes, which we choose along 3–vector $`\stackrel{}{p}_1=\stackrel{}{p}_2`$ in the center of mass frame of initial particles $`A_1`$, $`A_2`$. Using the gauge invariance conditions

$`q_{1\rho }\overline{u}(p_3^{})O_{\rho \sigma }u(p_3)(\beta _1\stackrel{~}{p}_1+q_1)_\rho \overline{u}(p_3^{})O_{\rho \sigma }u(p_3)=0,`$
$`q_{2\sigma }\overline{u}(p_3^{})O_{\rho \sigma }u(p_3)(\alpha _2\stackrel{~}{p}_2+q_2)_\sigma \overline{u}(p_3^{})O_{\rho \sigma }u(p_3)=0,`$ (6)
we get the Born amplitude in the form

$`M_{(1)}^{(1)}(q_1,q_2)=4isN_1N_2(4\pi \alpha Z_1)(4\pi \alpha Z_2)B(q_1,q_2),`$ (7)
with

$`B(q_1,q_2)={\displaystyle \frac{\overline{u}(p_3^{})O_{\rho \sigma }u(p_3)q_1^\rho q_2^\sigma }{s\alpha _2\beta _1𝐪_\mathrm{𝟏}^2𝐪_\mathrm{𝟐}^2}},`$ (8)
$`N_1={\displaystyle \frac{1}{s}}\overline{u}(p_1^{})\widehat{p}_2u(p_1),N_2={\displaystyle \frac{1}{s}}\overline{u}(p_2^{})\widehat{p}_1u(p_2),`$
$`s\alpha _2\beta _1=q_3^2(𝐪_\mathrm{𝟏}𝐪_\mathrm{𝟐})^2m^2.`$
The values of $`N_i`$ for every polarization state of initial particles (or for spinless particles) are unity and

$`\overline{u}(p_3^{})O_{\rho \sigma }u(p_3)q_1^\rho q_2^\sigma =`$ (9)
$`\overline{u}(p_3^{})\left[\widehat{q}_2{\displaystyle \frac{\widehat{p}_3+\widehat{q}_1+m}{(p_3+q_1)^2m^2}}\widehat{q}_1+\widehat{q}_1{\displaystyle \frac{\widehat{p}_3+\widehat{q}_2+m}{(p_3+q_2)^2m^2}}\widehat{q}_2\right]u(p_3).`$
## 3 The Coulomb corrections to the process $`33`$

Let us consider the set of six Feynman diagrams (FD) with one virtual photon connected the $`p_3`$ line with the particle $`A_1`$ and the two ones connected $`p_3`$ line with the particle $`A_2`$ (see Fig. 2). The loop momentum integration in the relevant matrix element can be performed accounting that

$$d^4k=(2\pi i)^2\frac{1}{2s}\frac{d(s\alpha _k)}{2\pi i}\frac{d(s\beta _k)}{2\pi i}d^2k_{},k=\alpha _k\stackrel{~}{p}_2+\beta _k\stackrel{~}{p}_1+k_{}.$$
(10)
It can be shown that only 4 FD amplitudes works (Fig. 2 (a–d)). Really, when one performs the $`\alpha _k`$ integration in Fig. 2 (e, f), one has a situation when both poles in $`\alpha _k`$ complex plane are situated in the same half–plane, so their contribution to the amplitude is zero (suppressed by factor $`|q_3^2/s||s_1/s|`$).

The physical reason of this suppression is the same as in the case of bremsstrahlung suppression for fast charged particle moving through the media known as the Landau–Pomeranchuk effect. Really, this effect can be explained starting from the fact of power suppression of radiation between two scattering centers in the case when the distance between these centers is less than the coherent length.

It is convenient to introduce 8 FD (including remaining four ones and additional four FD with interchanged photons absorbed by nucleus $`A_2`$ line). To avoid the double counting we multiply the relevant matrix element by statistical factor $`1/2!`$. This trick permits to perform the integration over Sudakov variables $`\alpha _k`$, $`\beta _k`$ with the result

$$\begin{array}{c}\frac{d(s\alpha _k)}{2\pi i}\left(\frac{1}{s\alpha _k+i0}+\frac{1}{s\alpha _k+i0}\right)=\hfill \\ \hfill \frac{d(s\beta _k)}{2\pi i}\left(\frac{1}{s\beta _k+i0}+\frac{1}{s\beta _k+i0}\right)=1.\end{array}$$
(11)
Further integration over transverse momentum is straightforward

$$\frac{d^2𝐤}{\pi }\frac{1}{(𝐤+\lambda )((𝐪_\mathrm{𝟐}𝐤)^2+\lambda ^2)}=\frac{2}{𝐪_\mathrm{𝟐}^2}\mathrm{ln}\frac{𝐪_\mathrm{𝟐}^2}{\lambda ^2}.$$
(12)
For the amplitude $`M_{(2)}^{(1)}`$ (see Fig. 3) and the similar amplitude $`M_{(1)}^{(2)}`$ we obtained

$$M_{(2)}^{(1)}+M_{(1)}^{(2)}=M_{(1)}^{(1)}(q_1,q_2)\frac{1}{2!}\left[2iZ_1\alpha \mathrm{ln}\frac{𝐪_\mathrm{𝟏}^2}{\lambda ^2}+2iZ_2\alpha \mathrm{ln}\frac{𝐪_\mathrm{𝟐}^2}{\lambda ^2}\right].$$
(13)
The amplitude for arbitrary amount of interchanged photons (see Fig. 4) is constructed in the similar way

$$M_{(\mathrm{})}^{(\mathrm{})}(q_1,q_2)=M_{(1)}^{(1)}(q_1,q_2)e^{i(\phi _1(𝐪_\mathrm{𝟏})+\phi _2(𝐪_\mathrm{𝟐}))}$$
(14)
with the Coulomb phases

$$\phi _1(𝐪_\mathrm{𝟏})=Z_1\alpha \mathrm{ln}\frac{𝐪_\mathrm{𝟏}^2}{\lambda ^2},\phi _2(𝐪_\mathrm{𝟐})=Z_2\alpha \mathrm{ln}\frac{𝐪_\mathrm{𝟐}^2}{\lambda ^2}.$$

Consider now the case with one additional exchanged photon between two nuclei $`A_1`$, $`A_2`$. The relevant matrix element $`M_{(1B)}`$ reads

$`M_{(1B)}=i\alpha Z_1Z_2{\displaystyle \frac{d^2𝐤}{\pi (𝐤^2+\lambda ^2)}M_{(1)}^{(1)}(q_1+k,q_2+k)}.`$ (15)
Two–dimensional integral in (15) is infrared divergent. To regularize it we introduce the photon mass parameter $`\lambda `$.

In the same approach we get for the matrix element with the $`n`$ exchanged (between nuclei) photons (see Fig. 5 (a))

$$M_{(nB)}=\frac{(i\alpha Z_1Z_2)^n}{n!}\underset{i=1}{\overset{n}{}}\frac{d^2𝐤_𝐢}{\pi (𝐤_𝐢^2+\lambda ^2)}M_{(1)}^{(1)}(q_1+\underset{i=1}{\overset{n}{}}k_i,q_2+\underset{i=1}{\overset{n}{}}k_i).$$
(16)
It is convenient to write down this expression in impact parameter representation. For this aim we use the following identity

$$\begin{array}{c}d^2𝐤_{𝐧+\mathrm{𝟏}}\delta ^{(2)}(k_{n+1}q_1\underset{i=1}{\overset{n}{}}k_i)=\hfill \\ \hfill \frac{1}{(2\pi )^2}d^2𝐤_{𝐧+\mathrm{𝟏}}d^2𝝆e^{i(𝐤_{𝐧+\mathrm{𝟏}}𝐪_\mathrm{𝟏}{\scriptscriptstyle 𝐤_\mathrm{𝟏}})𝝆}=1.\end{array}$$
(17)
Thus the matrix element with arbitrary number of exchanged photons can be cast

$$M(33)=\underset{n=1}{\overset{\mathrm{}}{}}M_{(nB)}=\frac{1}{4}\frac{d^2𝝆}{\pi }e^{i𝐪_\mathrm{𝟏}.𝝆}e^{i\alpha Z_1Z_2\psi (𝝆)}\stackrel{~}{M}_{(1)}^{(1)}(\rho ,q_1,q_2)$$
(18)
with

$`\psi (𝝆)={\displaystyle \frac{d^2𝐤}{\pi }\frac{e^{i𝐤.𝝆}}{𝐤^2+\lambda ^2}}=2K_0(\rho \lambda )=2(\mathrm{ln}\rho m+\mathrm{ln}{\displaystyle \frac{\lambda }{m}}\mathrm{ln}2+C),`$ (19)
where $`C=0.577`$ and

$$\stackrel{~}{M}_{(1)}^{(1)}(\rho ,q_1,q_2)=\frac{d^2𝐤}{\pi }e^{i𝐤.𝝆}M_{(1)}^{(1)}(k,k+q_2q_1).$$
(20)
This result confirms the general ansatz given above (see (14)) that all the dependence on ”photon mass” $`\lambda `$ can be represented as a phase factor. As can be seen the whole amplitude (18) cannot be cast solely as a Born amplitude multiplied by the phase factor. The corresponding contributions to the total cross section (except the Born term) will be enhanced only by the first power of logarithm in energy.

Finally, taking into account all photon exchanges between particle $`C`$ and nuclei $`A_1`$, $`A_2`$ we obtain the general answer by the simple replacement in the expression (20)

$$M_{(1)}^{(1)}M_{(\mathrm{})}^{(\mathrm{})}=M_{(1)}^{(1)}(k,k+q_2q_1)e^{i\phi _1(𝐤)+i\phi _2(𝐤+𝐪_\mathrm{𝟐}𝐪_\mathrm{𝟏})}$$
(21)
with $`\phi _1`$, $`\phi _2`$ given in (14).

## 4 The Coulomb corrections to the process $`24`$

As was mentioned above, our goal is to investigate the crossing symmetry property between the amplitudes of the process (1) and the relevant process in Fig. 1 (c, d)

$$A_1(p_1)+A_2(p_2)A_1(p_1^{})+A_2(p_2^{})+C(p_3)+\overline{C}(p_4),$$
(22)
with the following kinematics

$$s=(p_1+p_2)^2,s_p=(q_++q_{})^2,$$

$$q_1^2=(p_1p_1^{})^2,q_2^2=(p_2p_2^{})^2,$$
(23)
$$p_1^2=p_{1}^{}{}_{}{}^{2}=m_1^2,q_+^2=q_{}^2=m_2^2,q_+^2=q_{}^2=m^2,$$

$$sq_1^2q_2^2s_{12}.$$

Using the Sudakov technique the Born amplitude for the process (22) can be represented in the form

$`M_p`$ $`=is2^6\pi ^2Z_1Z_2N_1N_2B_p(q_1,q_2)`$ (24)
with

$$B_p(q_1,q_2)=\frac{e_1^\alpha e_2^\beta \overline{u}(q_{})T_{\alpha \beta }v(q_+)|𝐪_\mathrm{𝟏}||𝐪_\mathrm{𝟐}|}{\stackrel{~}{s}𝐪_\mathrm{𝟏}^2𝐪_\mathrm{𝟐}^2},$$

$$\stackrel{~}{s}=s\alpha _2\beta _1=(q_++q_{})^2+(𝐪_\mathrm{𝟏}+𝐪_\mathrm{𝟐})^2,$$

$$T_{\alpha \beta }=\gamma _\beta \frac{\widehat{q}_1\widehat{q}_++m}{(q_1q_+)^2m^2}\gamma _\alpha +\gamma _\alpha \frac{\widehat{q}_2\widehat{q}_++m}{(q_2q_+)^2m^2}\gamma _\beta .$$

(for details see ).

Generalization for the case of arbitrary number of exchanged photons between colliding nuclei is straightforward. The same approach as above leads to the following form of the generalized amplitude

$`M(24)={\displaystyle \frac{1}{4}}{\displaystyle \frac{d^2𝝆}{\pi }e^{i𝐪_\mathrm{𝟏}𝝆i\alpha Z_1Z_2\psi (𝝆)}\mathrm{\Phi }_B(\rho ,q_2)},`$ (25)
with

$$\mathrm{\Phi }_B(\rho ,q_2)=\frac{d^2𝐤}{\pi }e^{i𝐤𝝆}M_p(k,q_2k).$$

Comparing the expression (25) with the amplitude for the process $`33`$ (18) one can see that the crossing symmetry property between the considered processes takes place in the case when one neglects the multiple exchanges of particle $`C`$ with nuclei. Moreover, this statement is correct even when one takes into account the screening effects between nuclei $`A_1`$ and $`A_2`$ in both processes, which manifest itself by insertion of light–by–light scattering blocks into Feynman amplitudes. As was shown in  accounting of this effect can be provided by the universal factor

$$\mathrm{exp}\left\{\frac{\alpha ^2Z_1Z_2}{2}LA(\rho )\right\},L=\mathrm{ln}(\gamma _1\gamma _2),$$
(26)
with the complex quantity $`A(\rho )`$ connected with the Fourier transformation of light–by–light scattering amplitude and $`\gamma _1`$, $`\gamma _2`$ the Lorentz factors of colliding nuclei.

Nevertheless, crossing symmetry is broken in all orders of perturbation theory if one try to compare the full amplitude for the process $`33`$ (expression (24) with the replacement (21)) and the relevant amplitude for the process $`24`$ accounting the multiple interaction of produced particles .

Thus the crossing symmetry property takes place only for the colliding nuclei with charge numbers fulfilled the approximation $`Z_{1,2}\alpha 1`$.

## Acknowledgment

We are grateful to V. Serbo and N. Nikolaev for the useful discussions and comments. The work is supported by grants INTAS 97-30494, SR-2000.


text:
# DNA Dynamics in A Water Drop

## Abstract

Due to its polyionic character the DNA double helix is stable and biologically active only in salty aqueous media where its charge is compensated by solvent counterions. Monovalent metal ions are ubiquitous in DNA environment and they are usually considered as the possible driving force of sequence-dependent modulations of DNA structure that make it recognizable by proteins. In an effort to directly examine this hypothesis, MD simulations of DNA in a water drop surrounded by vacuum were carried out, which relieves the requirement of charge neutrality. Surprisingly, with zero concentration of counterions a dodecamer DNA duplex appears metastable and its structure remains similar to that observed in experiments.

It has been long recognized that, because of the polyionic nature of DNA, solvent counterions are required for its stability, and that gross structural changes in DNA can be provoked by changing the concentration, the charge or the type of counterions Saenger (1984). More recently it has been proposed that free ions might also act as biological regulators because, by binding to DNA, they can provoke conformational deformations recognized by specific proteins Jayaram and Beveridge (1996); Young et al. (1997a, b); Hud and Feigon (1997); Rouzina and Bloomfield (1998); Williams and Maher (2000). The most controversial is the role of the common monovalent cations Na+ and K+. They are ubiquitous in the DNA environment and can be readily available for any purpose. Until recently, they remained invisible in experimental DNA structures because it is difficult to detect them in water, and it has been suggested that they are perhaps responsible for the most widespread deformations of the double helix, namely, narrowing of the minor groove and bending. It is assumed that counterions are sequestered in the minor groove of some sequences, which brakes the symmetry of the repulsive electrostatic forces and provokes deformations. This model is general and it easily explains other puzzling effects in DNA structure.

The above hypothesis is supported by many recent studies. Penetration of monovalent cations into the minor DNA groove has been confirmed by X-ray diffraction Rosenberg et al. (1973); Bartenev et al. (1983); Tereshko et al. (1999); Sines et al. (2000), NMR spectroscopy Hud et al. (1999); Denisov and Halle (2000), and MD simulations Young et al. (1997a); Feig and Pettitt (1999); Strahs and Schlick (2000); Štefl and Koča (2000); Hamelberg et al. (2001). However, it appears difficult to find a discriminating set-up for testing the cause and consequence relationship between the ions and the DNA structure. All available evidences have more than one interpretation making this problem highly controversial McFail-Isom et al. (1999); Chiu et al. (1999); McConnell and Beverdige (2000). For example, correlations between ion positions and the local groove width observed in MD cannot answer whether the ions perturb DNA or they just bind “opportunistically” in the sites of low potential near already deformed double helix Hamelberg et al. (2001). To clarify the issue of cause and effect one would have to remove solvent ions and check if the supposed counterion effects disappear with them. Unfortunately, a counterion-free DNA does not exist in nature whereas the most reliable computational procedures presently employed require that the simulation cell that holds DNA carries zero net charge. Therefore, in both simulations and experiments the counterion effects cannot be completely eliminated.

In an effort to directly address this question I have adapted the Particle Mesh Ewald algorithm Darden et al. (1993); Essmann et al. (1995) for modeling dynamics of DNA in a water drop surrounded by vacuum. Particle-mesh calculations with vacuum boundary conditions are long known in physics Hockney and Eastwood (1981), but, to my knowledge, they were never applied to chemical or biological systems. Free vacuum boundaries are intuitively most simple and they allow one to relieve the problems of charge neutrality and possible artifacts from interactions between periodical images. I describe here the first such “naive” all atom simulations of DNA in water, with unperturbed Coulomb electrostatics. It appears that, with zero concentration of counterions, a dodecamer DNA duplex is metastable and its structure remains similar to that observed in experiments.

The Dickerson-Drew dodecamer (CGCGAATTCGCG, Wing et al. (1980)) in a canonical B-DNA conformation Arnott and Hukins (1972) is surrounded by a spherical drop of 4000 TIP3P water molecules Jorgensen et al. (1983). Initially, the drop had around 50 Å in diameter and in dynamics it remained roughly spherical. A rectangular unit cell is constructed around the drop with the minimal separation of 25 Å between the water molecules and the cell sides. The cell is replicated periodically, which gives an infinite lattice of water drops with at least 50 Å spacing between the closest neighbors. A shifted Coulomb’s law is used, with $`U(r_{ij})=z_iz_j(1/r_{ij}1/R_0)`$ for $`r_{ij}<R_0`$ and $`U(r_{ij})=0`$ for longer distances, where $`R_0=50`$ Å, which eliminates any interactions between periodical images. Because this shifting does not affect the forces, the system behaves in dynamics as if surrounded by infinite vacuum. Within the drop the electrostatics are effectively evaluated with a cut-off of 50 Å, which is larger than the DNA size and applies only to a small fraction water molecules at opposite poles of the drop. Larger distances were also tested, but showed no noticeable difference. The Van-der-Waals interactions are computed with a conventional cut-off of 9 Å.

The shifted Coulomb interactions are evaluated by using the SPME method Essmann et al. (1995). The shifting is taken into account in the reciprocal sum by replacing the Fourier transform of $`1/r`$ with that of the shifted law. The resulting series is absolutely convergent regardless of the system charge. The values of energies and forces thus obtained have been verified by direct computation without cut-offs. Modifications in the direct sum are not necessary if we are only interested in the forces and not in the absolute energy values. It can be shown that this simple procedure is essentially equivalent to mathematically more complex earlier formulations of the Ewald method for cluster calculations Hockney and Eastwood (1981); Martyna and Tuckerman (1999). In dynamics, the shape of the drop fluctuates and the size of the unit cell is adjusted accordingly at every time step. Evaporated water molecules are detected and excluded from calculations to prevent explosion in the cell size. After every 50 ps the calculation is stopped and water molecules that have left the drop are re-introduced with zero velocities by scattering them randomly near the surface of the drop. The rate of evaporation was around 84 mol/ns, that is on average four molecules had to be re-introduced at each stop.

All calculations were carried out with AMBER98 parameters Cornell et al. (1995); Cheatham et al. (1999) by using the ICMD method Mazur (1997, 1999a, 2001a) with the time step of 0.01 ps. Two control simulations of the same dodecamer have been carried out for comparison. In the first, 22 $`\mathrm{Na}^+`$ ions were included in the same water drop. The second represents a conventional calculation in a rectangular unit cell including DNA, 3901 water molecules, and 22 $`\mathrm{Na}^+`$ ions by the original SPME method with periodical boundary conditions. The trajectories were continued to 5 ns.

Figure 1 shows a snapshot of the charged drop from the last nanosecond of the trajectory. The system appears metastable in the nanosecond time range. The DNA molecule shows no signs of denaturation. The water media remains continuous without internal bubbles. The surface of the drop is covered by spiky “protuberances” which reduce with increased drop size and disappear if DNA is neutralized by counterions. The DNA structures averaged over the last 2.5 ns of the three trajectories are characterized in Table 1. These data indicate that with zero counterion concentration this dodecamer DNA molecule remains in B-form. It is understood that with increased DNA length it should have exploded because otherwise the electrostatic energy would go to infinity. However, no such trend is seen in Table 1, which indicates that critical lengths of catastrophic deformations are much larger whereas the dodecamer B-form is metastable in water even if it is charged.

The scales of differences between the DNA conformations in the three trajectories are well characterized by the data in Table 1 and they were always far from statistically significant. The corresponding experimental data are available only for the twist, namely, its value drops by 0.1 when the NaCl concentration is reduced from 0.3M to 0.05M Anderson and Bauer (1978). A shift by 0.1 in the average twist is too small to be detected in a 5 ns simulation because, for this relatively small molecule, its fluctuations between consecutive 1 ns averaged structures can reach 1.0. The absolute twist value is lower than in experiment, which is a known general feature earlier discussed in the literature Cheatham et al. (1999).

The most famous feature of this DNA molecule is the middle AATT fragment. It is long known from experiments that the minor DNA groove always narrows in this and some similar sequences, called A-tracts, and widens outside of them. Figure 2 exhibits dynamics of the minor groove in Tj1 and its average profile over the last nanosecond. It has a characteristic waving shape with a narrowing in the middle. The amplitude of this modulation is similar to that in the experimental X-ray structure. The minimal width is 1.5 Å larger than experimental value, which is probably linked mechanically to the lower average twist. Similar results were obtained for the other two trajectories and they are close to earlier reported simulation studies carried out with non-zero counterion concentrations Young et al. (1997b).

The sequence-dependent groove-width modulations in DNA are well established experimentally and, in the recent years, they have been proposed to result from interactions with bound monovalent metal ions commonly undetectable in X-ray crystal maps Jayaram and Beveridge (1996); Williams and Maher (2000); Hamelberg et al. (2001). The present results evidence that it is not the case, supporting recent conclusions of different groups Denisov and Halle (2000); McConnell and Beverdige (2000); Chiu et al. (1999). They explain also why groove modulations and intrinsic DNA bending could be reproduced in MD simulations with simplified treatment of electrostatic interactions that ignored specific counterion effects Mazur (1998, 2000, 2001b).

According to the counterion condensation theory, DNA in aqueous environment should be always covered by a shell of counterions and its charge should be compensated by around 75% regardless of the bulk ion concentrations Manning (1978). The results presented here do not contradict this theory but they are somewhat at odds with an implicit assumption that the counterion cloud is critical for the native DNA structure. This was surprising, at least for the author, and suggests that we are still far from complete understanding of interactions that control the DNA structure. The correlations observed in earlier MD simulationsHamelberg et al. (2001) apparently are due to binding of counterions in sites of low potential near an already narrowed minor groove, therefore, these interactions are structure-specific rather than sequence-specific, and they cannot be the driving force of the corresponding DNA deformations.