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# Physics0.01: Object-Oriented Programming for Exact Diagonalization

## I Introduction

In Feb. 2002, Microsoft launched a new program language named C#, which is strongly object-oriented1 . It is argued that C# language has three characteristic features, 1. C# is as elegance as Java, 2. C# is as powerful as C++, 3. C# is as productive as Visual Basic. Although it is still questionable whether or not C# is useful for scientific computing in academic area, we here adopt C# because of its strong character of object-oriented language.

Reusability is always one of main concerns in the area of software. Scientific computing also should require reusability seriously. We notice many efforts to improve reusability. The web site managed by Troyer2  is remarkable. The library code for density matrix renormalization group method invented by White3  is also well known. These library codes are written in C++. There are many fortran codes in netlib4 . It is clear that there is a general trend of transition from non object-oriented to object-oriented language.

The main advantage of C# over C++ is efficiency in making Windows applications. Since computer users are addicted by Windows operating system, user friendly programs would be Windows applications. As far as end users need more user friendly programs, C# can be useful. One good point is that so called Mono project5  is carried on to develop the C# compiler for Linux. After successful finish of Mono project, we guess that C# will become more popular.

In this article, we propose a new way of making library codes with C# as a preparation for the battle between C# and C++, which will take place soon. At present, C++ is the most powerful. However, after someone makes ease access to parallel computing in loosely connected Windows operating systems using XML web services, we expect that C# can compete with C++ even in scientific computing.

## II Supercode

In order to improve the power of scientific computing, we have to consider the three factors: CPU time, REM memory, and Coding time. For some complicated problems, the main factor is nothing but coding time. In this situation, someone want to use Standardized Reusable Components (SRC). When we say Hamiltonian, everyone in physics community can understand the meaning of it. Hence, there must be a class called Hamiltonian. At this moment, we should notice the usefulness, when we use the same terminology as we find in our textbooks. All library codes must be organized like our textbooks and our library. The system of library codes should not be in simple alphabet order, but would be in subject-based order. This subject-based integration of library codes will result in high correlations between codes, in other words, it will need more coherence between codes. It is not an easy task to make classification in each category of our knowledge. We may need a big discussion on this matter. At any rate, this library codes can be called Supercode. As we see in usual real library, we can divide Supercode as Biology, Chemistry, ElectricalEngineering, Mathematics, MechanicalEngineering, Physics, etc.

In scientific computing, programmers always want to know results as quickly as possible. Because of this hurry habit, program codes become less structural, and reusability is lost. In order to enhance reusability, it is strongly proposed that scientists should make program codes in distinguishing model-independent and model-dependent parts. The model-independent parts are properly organized and will be upgraded in the future. Numeric workers should be familiar with the whole structure of model-independent parts, and should handle model-independent and model-dependent parts simultaneously. In order to emphasize the way of coding, we denote HANA, which is abbreviation for “Handle All aNd All”, where the first “All” means model-independent parts and the second “All” means model-dependent parts. We define HANA project as efforts to make Supercode. We are summing up some rules of thumb for Supercode:

1. Divide and Conquer. Do not exceed the total number of code over 100 lines for each class.

2. Handle all and all. Consider always a general code for a general case as much as possible. Collect the codes of model-independent parts for Supercode.

3. Give proper full names. Be careful in choosing namespace names and class names. For instance, all codes in Numerical Recipes should become private methods in Supercode. An easy way to choose names is to use an index in the end pages of textbooks. Allow no space in a full name, instead use upper case characters, for instance, ProteinFolding, SpecialFunction, QuantumMechanics, etc. This rule was adopted in the textbook written by Deitel, “C# How to program”.

4. Use SRC. Use confirmed codes as much as possible. In order to avoid any mistakes, do not use special or home-made codes.

5. Reduce number of arguments in constructors and public methods. Future library users will definitely want a simple structure of arguments.

6. Consider polymorphism in the pattern of “word after the same word”. Make an abstract class for the common name. For instance, when we note Translation Symmetry, Rotation Symmetry, Reflection Symmetry, Spin Inversion Symmetry, and so on, we make abstract class Symmetry and subdirectory Symmetry, and then make class Translation, Rotation, Reflection, SpinInversion in Symmetry directory, using the key word override.

Because of the author’s speciality, only a small part of Supercode is discussed in the following. The part is named as Physics0.01. The version number 0.01 represents the first step toward the final goal of Supercode. We hope that upgrade version of Physics will be used for all computing processes in physics.

## III Physics0.01

Following the above rules, we try to construct Physics0.01. All files related to physics exist in a single directory named Physics0.01, which contains many subdirectories and files. Here the subdirectories are names of namespaces, and files are names of classes. The subdirectories, which can be called volumes, are classified as usual as textbooks for physics. We make the subdirectories: ClassicalMechanics, QuantumMechanics, Electromagnetism, StatisticalMechanics, GeneralPhysics, etc. One of these volumes, QuantumMechanics, has many class files: ConservedQuantity.cs, GroundState.cs, etc, and subdirectories: Hamiltonian, HilbertSpace, Symmetry, Operator. The directory Hamiltonian contains many classes. Following the sixth rule of polymorphism, the class files in Hamiltonian directory are given by FermionOneBody.cs, FermionTwoBody.cs, Heisenberg.cs, Kondo.cs, and abstract class Hamiltonian.cs, since we note Fermion One Body Hamiltonian, Fermion Two Body Hamiltonian, Heisenberg Hamiltonian, and Kondo Hamiltonian. Still many other class codes should be made, accumulated and organized in QuantumMechanics of Physics0.01.

We here omit to show the present codes of Physics0.01. All detailed codes are freely open in the author’s home page6 . This prototype object-oriented programming for physics is invented mainly only for exact diagonalization. We expect that Monte Carlo and Maxwell equation will be included. Hence upgrade Physics0.02 will appear soon.

## IV Example: Ground State Energy in 2D Parabolic Quantum Dot

In order to present the general procedure of HANA project, we consider the problem of evaluating ground state energy in a two-dimensional parabolic quantum dot. In this problem, the second quantized Hamiltonian7  is written as

$`H`$ $`=`$ $`{\displaystyle \underset{n,l,\sigma }{}}(\mathrm{}\omega (2n+|l|+1){\displaystyle \frac{1}{2}}\mathrm{}\omega _\text{c}lg{\displaystyle \frac{1}{2}}\mathrm{}\omega _\text{c}\sigma )c_{nl\sigma }^{}c_{nl\sigma }`$ (1)
$`+`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{n_1,n_2,n_3,n_4,k,l,m}{}}V_{n_1n_2n_3n_4}(k,l;m)`$
$`\times `$ $`{\displaystyle \underset{\sigma ,\sigma ^{}}{}}c_{n_1k\sigma }^{}c_{n_2l+m\sigma ^{}}^{}c_{n_3l\sigma ^{}}c_{n_4k+m\sigma },`$
where one-particle creation operators $`c_{nl\sigma }^{}`$ have three quantum numbers8 . The principal quantum number $`n`$ runs as $`0`$, $`1`$, $`2`$, $`3`$, $`\mathrm{}`$, while the angular momentum quantum number $`l`$ is given by $`0,\pm 1,\pm 2,\pm 3,\mathrm{}`$, and the spin index $`\sigma =\pm 1`$. Note that the confining potential is related to $`\omega _0`$ in the usual way, and $`\omega =\sqrt{\omega _0^2+\frac{1}{4}\omega _\text{c}^2}`$, where the so called cyclotron frequency is proportional to the strength of magnetic field $`B`$ as $`\omega _\text{c}=eB/m^{}c`$. It is straightforward to calculate the Coulomb matrix elements:

$`{\displaystyle \frac{1}{2}}V_{n_1n_2n_3n_4}(k,l;m)={\displaystyle \frac{1}{2}}{\displaystyle \frac{e^2}{\kappa }}\sqrt{{\displaystyle \frac{m^{}\omega }{2\mathrm{}}}}C_{n_1n_2n_3n_4}(k,l;m)`$
$`=\mathrm{}\omega {\displaystyle \frac{58.47}{\kappa }}\sqrt{{\displaystyle \frac{m^{}}{m}}}\sqrt{{\displaystyle \frac{1\text{meV}}{\mathrm{}\omega }}}C_{n_1n_2n_3n_4}(k,l;m),`$ (2)
where $`\kappa `$ is a dielectric constant, and $`C_{n_1n_2n_3n_4}(k,l;m)`$ are dimensionless numbers.

With the usual bulk values, $`m^{}=0.07m`$ and $`\kappa =13`$, the overall factor of the Coulomb interaction becomes $`58.47/13\sqrt{0.07}=1.19`$. However, since the used quantum dot looks two-dimensional, it seems that the values of dielectric constant and effective mass are not known. Thus, it is needed to take the overall factor as an input parameter. The value of $`\omega _0`$ is also an input parameter. In fact, the side gate is used in order to control the confining potential9 . In consequence, this calculation has four input parameters: number of electrons, the overall factor, $`\omega _0`$, and $`\omega _\text{c}`$. We take 20 lowest energy states as $`2n+|l|+14`$ in this exact diagonalization. Only the main parts of the code are presented as follows.

$`\mathrm{}\mathrm{}`$

```
 using QM=Physics.QuantumMechanics;
 using H=Physics.QuantumMechanics.Hamiltonian;
 using HS=Physics.QuantumMechanics.HilbertSpace;
 using OP=Physics.QuantumMechanics.Operator;

```

$`\mathrm{}\mathrm{}`$

```
 int Ne = Convert.ToInt32(textBox2.Text); \\ input number of electrons
 double factor = Convert.ToDouble(textBox3.Text); \\ input the overall factor
 double omega0 = Convert.ToDouble(textBox4.Text); \\ input omega0
 double omegac = Convert.ToDouble(textBox5.Text); \\ input omegac

 int half = (numberOfElectrons + (numberOfElectrons % 2))/2; \\ At half, S_{z}=0

 QM.Space i1 = new QM.Space(7,2); \\ 14 sites
 QM.Space i2 = new QM.Space(3,2); \\ 6 sites
 QM.Space ii = new QM.Space(i1,i2); \\add Space i1 and i2, so 20 states

 QM.QuantumNumber qn = new QuantumNumberForModel(ii); \\assign n, l and spin
 QM.Coupling u = new CouplingForModel0(qn,omega0,omegac); \\one body spectrum
 QM.Coupling w = new CouplingForModel1(qn,factor,omega0,omegac); \\Coulomb matrix

 OP.FermionCreation cdagger = new OP.FermionCreation(ii);
 OP.FermionAnnihilation c = new OP.FermionAnnihilation(ii);

 H.Hamiltonian h0 = new H.FermionOneBody(u, cdagger, c);
 H.Hamiltonian h1 = new H.FermionTwoBody(w, cdagger, cdagger, c, c);

 H.TotalHamiltonian h = new H.TotalHamiltonian(h0,h1);
 h.ZeroPointEnergy = 0.0;

 OP.Number nop = new OP.Number(numberOfElectrons);
 for(int ta = 0; ta < 3; ta++){
 for(int ts = half; ts < half+2; ts++){
 QM.ConservedQuantity totalAngularMomentum = new QM.ConservedQuantity(qn,1,ta);
 QM.ConservedQuantity totalSpin = new QM.ConservedQuantity(qn,2,ts);

 HS.HilbertSpace hil1 = new HS.Fermion(cdagger, nop);
 HS.HilbertSpace hil2 = new HS.Reduction(hil1,totalAngularMomentum);
 HS.HilbertSpace hil = new HS.Reduction(hil2,totalSpin);

 QM.GroundState psi = new QM.GroundState(h,hil);
 textBox1.Text = Convert.ToString(psi.Energy);}}

```

$`\mathrm{}\mathrm{}`$

Note that the classes of model-independent parts are in specific directories. The model-dependent parts consist of QuantumDot.cs, QuantumNumberForModel.cs, CouplingForModel0.cs and CouplingForModel1.cs. The user friendly simulation program runs in Windows operating system. Giving the four input parameters, we simply click a button to find the ground state energy. The final result of ground state energy is printed on the screen.

We present the result of calculation related to the triplet-singlet transition10 , when the strength of confining potential is increased in the dot containing six electrons. We let the overall dimensionless factor be 2, and $`\omega _\text{c}=0`$. We find the transition near $`\mathrm{}\omega _0=1.14`$ meV as shown in Table 1. We expect that someone observe this transition using the side gate voltage in the future.

## V Conclusion

We proposed a library code system, emphasizing that class names should be the same as we find in textbooks. Like an well known idiom in algorithm, “Divide and conquer”, we introduced “Handle all and all” for this library system. The first “all” means library codes and the second “all” means our specific project codes. Hence, there are only two folders: one is library and the other is our specific model dependent project. As the library grows, we expect that each class becomes strongly correlated with others. To change codes is not an easy task because of coherence between codes. However, experts can freely change the codes, and thus invent the upgrade version with fixing the first number such as Physics1.03 from the mother version Physics1.00. For instance, if someone feel that the class Symmetry can be improved, then change the code. If this change is worthwhile for everyone, then it should be reflected in the next version of P̱hysics with clear notification of contributors. Along this line, the prototype library code, Physics0.01, will be upgraded soon.

We know that nowadays many theoretical physicists spend more time in complicated computing, which is however conceptually trivial. We agree that physicists need to do philosophical and conceptual thinking more. The author likes to imagine that a higher version of Physics will reduce the time of computing for all physicists.

## Acknowledgment

The author learned C# language when he stayed at Yale University. He gratefully thanks to Professor Paul Hudak, who did an excellent job in his C# class.


format: text

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# Double dynamical regime of confined water

## I  Introduction

The behavior of water below its freezing point upon supercooling it is not easily investigated by experimentalists since nucleation processes drive the liquid toward its crystalline phase pablo . This phenomenon prevents the observation of the transition of the supercooled liquid to the glassy phase. Molecular dynamics simulations gallo-prl  predict a dynamical transition in the supercooled region well described by Mode Coupling Theory (MCT) goetze . In the idealized version of MCT the liquid undergoes a structural arrest at a temperature $`T_C`$. This temperature in real liquids coincides with the cross over temperature at which the structural relaxations of the supercooled liquid are frozen. In most liquids hopping processes start occurring close to and below $`T_C`$ and these processes ensure ergodicity to the system in this region. When also hopping is frozen the thermodynamic glass transition takes place. Ideal predictions of MCT are well tested on approaching $`T_C`$ in the region where hopping processes are negligible.

Increasing interest in the study of water when confined arises mainly because modifications of the behavior of this liquid with respect to the bulk phase are closely connected to technological and biophysical problems. In particular water seems to be more easily supercooled when confined. This might open an experimental window in a region of the phase diagram that is experimentally not accessible for the bulk.

Both simulations and theoretical modelizations of water confined between two parallel hydrophobic walls predict new scenarios for thermodynamics and phase behavior pablojcp ; genejpc . Recent experiments on water confined between two slits of mica found that hydrophilic confinement seems to primarily suppress the hydrogen bond network associated with the freezing raviv . Similar results have been found in the case of a two dimensional confinement in vermiculite clay bergman  and in molecular dynamics of water in spherical cavities geiger . A slow relaxation was found for water close to the surface of proteins doster ; bizzarri . It has also been observed more specifically in the region around freezing that in water confined in different environments the molecules close to the substrate behave differently with respect to the molecules in the middle of the pores. The term of bound water as distinct from free water has been introduced in order to distinguish the portion of water which resides in layers close to the surface and does not show a real freezing transition, from the water far from the surface which behaves more similarly to the bulk water morishige .

Recent neutron diffraction experimental studies on water confined in the hydrophilic nanopores of Vycor glass have also evidenced a severe distortion of the hydrogen bond network mar12 . The slow, $`\alpha `$, relaxation typical of glass formers has been clearly observed on water confined in Vycor upon supercooling by means of both a very refined spin-echo technique chen-prl  and a quasi elastic neutron scattering experiment zanotti99 . Evidence of low frequency scattering excess typical of strong glass formers has been also observed on the same system for low hydration levels of the pore fede .

We have conducted computer simulation work on a model for water confined in Vycor noi-prl ; noi-jcp  where we found that microscopic forces due to an hydrophilic surface can induce a layering effect in water with the formation of a double layer structure close to the surface.

In our previous works on dynamics noi-prl ; noi-jcp  we concentrated mainly on the study of the molecules which reside on the average far from the solid surface identified as the free water, in particular we studied the intermediate scattering function in the $`\alpha `$-relaxation region. MCT appears to work well in its idealized form for free water. We were able to estimate the cross-over temperatures and other MCT parameters for the full hydration noi-prl  and for the half hydration noi-jcp  cases.

In this paper we present results obtained from Molecular Dynamics (MD) simulation at full hydration which show a clear evidence that our way of separating water molecules in two sets, namely the very slow bound water that resides in the first two layers close to the substrate and the faster free water in the inner part of the pore is unique for our system, but only in the time window of the $`\alpha `$-relaxation. This effect is in fact clearly visible in the Van Hove self correlation function of the confined water $`G_S(r,t)`$, presented here for the full hydration of the pore.

In the next section after introducing the Van Hove self correlation function we show its behavior in supercooled bulk water for a comparison with the confined case. In Sec. III we give some details about our simulation of confined water and show the layering effect which takes place in our system. In Sec. IV we present and discuss the results obtained for the Van Hove self correlation functions of the confined water. The final section is devoted to the conclusions.

## II The Van Hove self correlation function of bulk water

The Van Hove self correlation function (VHSCF) is defined for a system of $`N`$ particles or molecules as

$$G_S(r,t)=\frac{1}{N}\underset{i=1}{\overset{N}{}}\delta \left[𝐫+𝐫_i(0)𝐫_i(t)\right]$$
(1)
This function describes the correlation in the positions of the same atom at different times and more precisely $`4\pi r^2G_S(r,t)d𝐫`$ is the probability of finding a particle at distance $`r`$ after a time $`t`$ if the same particle was in the origin $`𝐫=0`$ at the initial time $`t=0`$. The Fourier transform of (1) is the incoherent or self intermediate scattering function (SISF):

$$F_S(Q,t)=\underset{i=1}{\overset{N}{}}e^{i𝐐[𝐫_i(t)𝐫_i(0)]}$$
(2)
which can be measured in an incoherent quasielastic neutron scattering experiment.

The functions (1) and (2) contain the information which concerns the single particle dynamics and can be directly evaluated from MD trajectories. Even if they are equivalent while (2) would allow a more direct comparison with experiments, when available, the function (1) gives a more detailed and intuitive description of the motion of the particle in the fluid.

We now discuss the behavior of VHSCF for water in its bulk supercooled phase for a comparison with the confined case. We conducted MD simulations in the NVE ensemble with 216 water molecules. The model potential used is the SPC/E. This potential, at variance with ST2 geiger-st2 , shows a glassy MCT behavior upon supercooling gallo-prl . We cooled the system along the $`0`$ MPa isobar characterized by a $`T_C`$ estimated to be $`194`$ K starr . In order to equilibrate the system at such a supercooled temperature a run of $`100`$ ns was performed with a timestep of $`0.2`$ fs.

In Fig. 1 we show $`4\pi r^2G_S(r,t)`$ of the oxygens as function of $`r`$ at different times. We can clearly distinguish different time regimes mastered by the caging occurring in supercooled liquids. Looking at the SISF in the inset of the same figure we see that for short times ($`t<0.04`$ ps) the system is in the ballistic region, the corresponding $`4\pi r^2G_S(r,t)`$ shows a sharp peak and decays rapidly to zero. For intermediate times ($`0.2<t<100`$ ps) the system is in the $`\beta `$ relaxation region, well described by the MCT, and the “cage effect”, evidenced by the clustering of $`4\pi r^2G_S(r,t)`$, is rather marked as we are right on the estimated MCT crossover temperature. This temporal region corresponds to the plateau of the SISF. Finally in late the $`\alpha `$-relaxation region, where the SISF is described by a stretched exponential decay, the system is entering the diffusive regime and long tails develop in the $`4\pi r^2G_S(r,t)`$ which extends to longer distances at increasing time. This behaviour of the VHSCF of supercooled water is shared by most liquids approaching the MCT crossover temperature $`T_C`$.

## III Layering effects in confined water

We describe in this section our confined system and briefly summarize the main results of the single particle analysis conducted in the Q,t space noi-prl ; noi-jcp ; euro . We performed MD simulations of SPC/E water in a cylindrical pore of $`40`$ Å diameter and $`71.29`$ Å height. The pore is carved in a simulated silica glass. As described in details in previous work jmoliq  the surface of the pore is treated in order to reproduce the main average properties of the pores of Vycor glass. The substrate results to be a corrugated surface composed by silicon atoms, bridging oxygens bound to silicons and non-bridging oxygens saturated with acidic hydrogens. Different Coulomb charges are attributed to the sites of the surface representing the four types of atoms, moreover the oxygen sites interact with the oxygen sites of the water by means of a Lennard-Jones potential. We analyze in the following the full hydration case which corresponds to $`2600`$ molecules. The pore surface results to be strongly hydrophilic, as can be seen from the density profile shown in Fig. 2. A double layer of water molecules is clearly seen close to the surface of the Vycor in the region between $`15`$ and $`20`$ Å, where the pore surface is located. Moving toward the center of the pore the density reaches a value close to $`11\%`$ of the bulk density at room temperature as observed in the experiments on water confined in Vycor at full hydration mar12 . The figure shows that the effect of the temperature on the density profile is very small. The molecules residing in the double layer structure display a strong distortion of the HB network jmoliq ; grr ; rap .

By analyzing the self intermediate scattering function we found that, due to the presence of strong inhomogeneities in our system, a fit of the $`\alpha `$-relaxation region of the correlators to an analytic shape could be carried out only by excluding the subset of molecules in the double layer close to the substrate ($`R>15`$ Å), identified with the so called bound water. The subset of molecules belonging to the bound water appears to be in a glassy state with very low mobility already at ambient temperature. The remaining water molecules show a dynamical behavior typical of a glass forming liquid upon supercooling. In particular the free water inside the pore shows a diversification of relaxation times as supercooling progresses, similar to SPC/E bulk water gallo-prl . Focusing on the SISF we found that the intermediate time region develops the MCT predicted plateau that stretches upon supercooling. The $`\alpha `$-relaxation region shows a stretched exponential decay. From the relaxation times extracted from the fit to this function it is possible to estimate the crossover temperature for free water noi-prl . Evidence of two distinct dynamical behaviors has been found in experiments on other confined fluids melni ; barut ; kremer ; Mckenna .

## IV The Van Hove self correlation function of confined water

We now move to the description of the dynamics of confined water upon supercooling through the analysis of the VHSCF.

In Fig. 3 we show the angular average of the VHSCF as defined in Eq. (1), $`4\pi r^2G_S(r,t)`$, of the oxygens of the water molecules confined in Vycor at $`T=298`$ K and $`T=210`$ K. For the sake of clarity only the highest and the lowest temperatures investigated are shown in the pictures since the intermediate curves display a continuous trend. The curves have been calculated for times corresponding to the late $`\alpha `$ region as best shown in the inset where the corresponding SISF are plotted. The more striking feature of the VHSCF is the presence in both curves of a double peak structure. A first sharper peak, located at short distance, is followed by a second broader peak.

By considering the radial density profile of Fig. 2 analogously to what done for the SISF in previous work noi-prl ; noi-jcp ; euro  we separated also for the VHSCF the contribution of the molecules in the outer double layer close to the surface of the cylindrical pore between $`15`$ Å and $`20`$ Å from the contribution of the remaining molecules between the center of the pore and $`15`$ Å. The calculation is explicitly performed for a selected region by considering as contribution to Eq. (1) only water molecules that at time $`t=0`$ are inside the considered region until they remain in that region.

In Fig. 4 we report the inner layer (free water) contribution and the outer layer (bound water) contribution to the total VHSCF of Fig. 3 at $`T=298`$ K. In the inset we show the same layer analysis performed for the intermediate scattering function (2) of the confined water. We note that the two VHSCF are singly peaked in the $`\alpha `$-relaxation region and that each peak corresponds to one of the two peaks of the total VHSCF. The VHSCF of the bound water is very localized and decays to zero in few Å, while in the free water the molecules are more distributed in space and the corresponding VHSCF decays slowly.

In Fig. 5 the same analysis is shown for T=210 K. Features are similar to the previous figure. Interestingly, this division in two subset reveals to be temperature independent in our system and therefore a general characteristic in the range of temperatures investigated for this time region.

The VHSCF at $`210`$ K for $`25.6`$ ps is more localized close to the origin with respect to the corresponding correlator calculated at room temperature for $`1`$ ps, as shown in Fig. 6. This is due to the slowing down of the dynamics as the temperature is decreased to the region of the supercooled liquid.

The contribution due to the molecules which reside closer to the substrate (bound water) is reported separately in Fig. 7. It is evident that, at variance with the free water, the bound water suffers a severe slowing down of the dynamics already at room temperature. The two distributions of distances corresponding to T=298K and T=210 K appear in fact not to differ substantially from each other.

The comparison of the VHSCF of supercooled bound water calculated in the $`\alpha `$ region with the VHSCF of bulk water (see Fig. 1) shows that the molecules are much less mobile in confined bound water. This is best seen in Fig.8 where we report the VHSCF of confined water at T=210 K in the $`\alpha `$-relaxation region with the most similar VHSCF of bulk water at T=190 K, namely the one in the intermediate region of the rattling in the cage. We note that in spite of the fact that the curves are calculated in two different dynamical regimes they are very similar. Therefore the confined VHSCF reproduces the features of molecules that can move essentially in the cage of the nearest neighbors. The peak of the VHSCF curve of confined bound water is shifted left, due to higher density of bound water with respect to the bulk. It also displays a much longer tail.

In Fig. 9 we report the total correlator calculated for the highest and the lowest temperature investigated in the early times. At a first glance the behavior might seem quite similar to the late $`\alpha `$ one. Nonetheless it turned out that the shell analysis is not valid in this region. We therefore conclude that our layer analysis is limited to the temporal range of the $`\alpha `$-relaxation for this model while for early times the two dynamical regimes cannot be distinguished.

## V Summary and Conclusions

We presented a study of the single particle Van Hove correlation function for a model of water confined in a silica pore of Vycor glass.

The separation in two well distinct subsets of water molecules in the hydrophilic pore hypotized in a previous analysis is confirmed as unique. The VHSCF is in fact doubly peaked at all temperatures and a layer analysis of the correlators shows that water close to the substrate, bound water, contributes only to the first peak while free water contributes only to the second peak. This separation is however valid only in the slow relaxation region commonly named as $`\alpha `$. No separation of dynamical regimes has been found in the fast relaxation region.

Due to the strong resemblance that we found in bound water with respect to water confined in biological environments rap  we infer that the double dynamical behavior of this system is shared by water confined in biological environments like surrounding proteins.


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# Collective Sideband Cooling in an Optical Ring Cavity

## Abstract

We propose a cavity based laser cooling and trapping scheme, providing tight confinement and cooling to very low temperatures, without degradation at high particle densities. A bidirectionally pumped ring cavity builds up a resonantly enhanced optical standing wave which acts to confine polarizable particles in deep potential wells. The particle localization yields a coupling of the degenerate travelling wave modes via coherent photon redistribution. This induces a splitting of the cavity resonances with a high frequency component, that is tuned to the anti-Stokes Raman sideband of the particles oscillating in the potential wells, yielding cooling due to excess anti-Stokes scattering. Tight confinement in the optical lattice together with the prediction, that more than $`50\%`$ of the trapped particles can be cooled into the motional ground state, promise high phase space densities.

preprint: preprint

Laser cooling is a powerful technique to obtain the lowest temperatures accessible in laboratories to date reviewLC , which has paved the pathway for the formation of Bose-Einstein condensates of atomic gases And:95 . Unfortunately, laser cooling has so far been constrained to a limited number of atomic species prepared at relatively low densities below $`10^{12}cm^3`$. The reason is that all laser cooling schemes have used spontaneous emission in one or the other way to optically dissipate motional energy. To enable repeated excitation and spontaneous emission cycles, the particle to be laser cooled after spontaneous decay needs to return to a state that can be re–excited by laser radiation. This is only possible for a small class of atoms (e.g. alkali metals) with a sufficiently simple structure of the ground state. Molecules, for example, with their typically complex rotational and vibrational structure, would afford an unfeasibly large number of excitation frequencies. At high particle densities pontaneous emission poses the additional problem of uncontrolled re-absorption of fluorescence photons, which do not provide the highly ordered characteristics of the exciting laser radiation and thus yield undesired heating. These deficiencies of coventional laser cooling have inspired a quest for new optical cooling schemes which rely on coherent scattering, resonantly enhanced by optical resonators.

The interaction of atoms with a light mode of a high finesse cavity has been a subject of extensive research in the past. For long, most work has focused on very small cavities with high values of the electric field per photon and a few photons coupled to a few atoms. Recent studies on such cavities have also incorporated motional degrees of freedom Pin:00 ; Hoo:00 . In the past few years, high finesse cavities with larger mode volumes have attracted interest as a possible means to cool large atomic samples without the need for spontaneous photons. Doh:97 ; Hor:97 ; Hec:98 ; Vul:00 . In a typical scenario referred to as cavity Doppler cooling Vul:00 ; Cha:03 , polarizable particles placed inside a linear resonator are irradiated from the side by an off–resonant light pulse, yielding elastic Rayleigh scattering with a scattering rate into resonant cavity modes, which is significantly enhanced over the free space value. By tuning the cavity resonance slightly above the frequency of the incident light pulse, energy is extracted from the motional degrees of freedom.

Unfortunately, such cavity based cooling techniques impose significant technical challenges. Because the temperature limit scales with the cavity linewidth, for accessing low temperatures extremely sharp resonance conditions have to be maintained, although the number of photons inside the resonator, that carry the information, required for frequency control techniques, is tiny. Particles to be cooled have to be well confined inside the mode volume, which for technical reasons is usually limited. As proposed in ref. Vul:01  an additional confinement potential may be applied, posing the problem of a good matching with the mode volume.

In this article we propose a simple and robust cavity cooling scheme, which may provide a solution to the aforementioned obstacles, combining cooling to very low temperatures with tight confinement in a single light field. A bidirectionally pumped ring cavity forms a resonantly enhanced intense optical standing which acts to confine polarizable particles. The particle localization yields a coupling of the degenerate counter–propagating travelling wave modes via coherent photon redistribution Hem:99 . This leads to a splitting of the cavity resonance with a high frequency component, that can be tuned to the anti-Stokes Raman sideband of the particles oscillating in the potential wells. As a consequence scattering on the anti-Stokes Raman sideband is resonantly enhanced, exceeding Stokes scattering into resonator or free space modes, and thus vibrational energy is dissipated into the light field. Tight trap potentials in the optical lattice together with the prediction, that more than $`50\%`$ of the trapped particles can be cooled into the motional ground state, promise high phase space densities.

The cooling scenario is sketched in Fig.1(a). For simplicity, we refer to the particles to be cooled as atoms, bearing in mind, that nothing essential changes in the following discussion, if molecules were addressed. Laser light is resonantly coupled into both counter–propagating traveling wave modes of a ring cavity, which exhibits very high finesse (typically above $`10^5`$) and a large mode volume (typically a few $`mm^3`$). Inside the resonator an intense standing light wave is formed. Its frequency is tuned far away from resonant excitation frequencies of the atoms into a region of normal dispersion. The standing light field forms a one–dimensional optical lattice, i.e., steep light shift potentials can tightly trap the atoms well inside the Lamb-Dicke regime (given by $`\omega _V\omega _R`$, where $`\omega _V`$ is the fundamental vibrational energy and $`\omega _R`$ is the single photon recoil energy) and the regime of resolved sidebands (given by $`\omega _V\gamma _c`$ , where $`\gamma _c`$ is the intra–cavity field decay rate). If the sample of $`N`$ atoms is homogeneously distributed, only forward scattering arises, i.e., the degenerate travelling wave modes are not coupled. Both modes remain eigenmodes, however shifted in frequency by an amount $`N\mathrm{\Delta }_0`$, where $`\mathrm{\Delta }_0`$ is the lightshift per photon (see Fig.1(b)). This shift, which is negative for the relevant case of normal dispersion, is readily calculated by considering the refractive index of N atoms distributed over the mode volume.

The optical lattice acts to localize the atoms in the antinodes. The degree of localization may be described by a parameter $`g\frac{1}{N}_{\nu =1}^Ne^{i2kz_\nu }`$ which takes values inside the complex unity sphere, where $`z_\nu `$ denote the deviations of the atomic positions from the adjacent potential minimum. For perfect localization, i.e., all atoms are positioned exactly in an anti–node ($`z_\nu `$ = 0), $`g=1`$, while for a homogeneous atomic distribution $`g=0`$. Generally, the complex phase of g scales with the center of mass and the modulus of g describes the spread of the atomic sample. In fact, for small deviations $`kz_\nu 1`$, we may write $`g=1i2kz_{cm}`$, where $`z_{cm}`$ is the center of mass coordinate. If the phases $`kz_\nu `$ are assumed to follow a Gaussian distribution, we may write $`g=exp(2k^2\mathrm{\Delta }z_{rms}^2)exp(2ikz_{cm})`$, where $`\mathrm{\Delta }z_{rms}`$ denotes the root mean square spread of the atomic positions.

For localized atoms additional back–scattering arises which couples the counter–propagating travelling wave modes and lifts their degeneracy. In fact, two modified eigenmodes with orthogonal standing wave geometries arise. External pumping populates only one of the modes which provides the lattice. This mode suffers an increased negative shift $`N\mathrm{\Delta }_0\left(1+|g|\right)`$ because the atoms are localized in the antinodes, where the coupling to the light field is maximal. The other mode is not externally pumped and its nodes coincide with the center of mass positions of the trapped atoms. Thus, the coupling is minimized, yielding a decreased negative shift $`N\mathrm{\Delta }_0\left(1|g|\right)`$. This less shifted eigenmode has a resonance frequency on the blue side of that of the optical lattice, i.e., emission into this mode dissipates energy into the light field. To get enhanced emission into this mode it may be tuned to coincide with the blue anti-Stokes sideband corresponding to the atoms trapped inside the optical potential wells, i.e., setting $`\omega _V=2N|\mathrm{\Delta }_0||g|`$ in Fig.1(c). This is readily achieved by adjusting $`\omega _V`$ via the intra-cavity light intensity.

The rate for resonant scattering into a resonator mode is $`\eta _c\stackrel{~}{\mathrm{\Gamma }}`$, where $`\eta _c=12F/\pi (kw_0)^2`$ ($`F`$ = Finesse, $`w_0`$ = $`e^2`$ radius of cavity mode) denotes the ratio of the scattering rate into a resonator mode to the free space scattering rate $`\stackrel{~}{\mathrm{\Gamma }}`$. For particles confined in the Lamb-Dicke regime scattering aquires a discrete frequency spectrum with an elastic component, which preserves the atomic motion, and modulation sidebands shifted by trap oscillation frequencies. The sideband intensities are suppressed by Lamb-Dicke factors which account for the spatial mismatch resulting from the change of the motional quantum state Win:79 . In the harmonic approximation, the suppression of scattering into the cavity modes is $`\eta _{LD}=\omega _R/\omega _V`$, while scattering into all other modes is suppressed by $`\frac{2}{5}\eta _{LD}`$. The extra geometry factor 2/5 accounts for the angular distribution of the emitted k-vectors for scattering into free space modes. The rate for a resonant inelastic Raman scattering event $`|n|n1`$, reducing the number of vibrational quanta by one, is thus given by $`\mathrm{\Gamma }_n=n\eta _{LD}\left(\eta _c+\frac{2}{5}\right)\stackrel{~}{\mathrm{\Gamma }}`$. Raman scattering on the red Stokes sideband $`|n1|n`$ is not resonant with the cavity, i.e., for scattering into the cavity mode an extra suppression factor $`\xi =(1+(2\omega _V/\gamma _c)^2)^1`$ results from the cavity resonance profile. In the sideband regime $`\xi `$ is much smaller than one. The corresponding rate for $`|n1|n`$ transitions is $`\gamma _n=n\eta _{LD}\left(\xi \eta _c+\frac{2}{5}\right)\stackrel{~}{\mathrm{\Gamma }}`$. Cooling is expected, if $`\gamma _n`$ is significantly smaller than $`\mathrm{\Gamma }_n`$, indicating that values of $`\eta _c`$ larger than the geometry factor 2/5 are required.

Solving the rate equations for the populations $`\mathrm{\Pi }_n`$ of the vibrational levels $`|n`$, connected by the rates $`\mathrm{\Gamma }_n`$ and $`\gamma _n`$, yields a steady state with $`\mathrm{\Pi }_n/\mathrm{\Pi }_{n1}=\left(\xi \eta _c+\frac{2}{5}\right)/\left(\eta _c+\frac{2}{5}\right)`$, a corresponding population of the vibrational ground state of $`\mathrm{\Pi }_0=\left(1\xi \right)\eta _c/\left(\eta _c+\frac{2}{5}\right)`$, and a mean vibrational quantum number $`n=\left(\eta _c\xi +\frac{2}{5}\right)/\left(1\xi \right)\eta _c`$. For high finesse cavities we can realize values of $`\eta _c`$ on the order of one and $`\xi `$ on the order of $`10^2`$, i.e., ground state populations above $`50\%`$ and mean vibrational quantum numbers below 0.5 should be readily accessible. Calculating the total change of kinetic energy

$$\frac{d}{dt}W=\underset{n=0}{\overset{\mathrm{}}{}}\left(\mathrm{\Gamma }_n\gamma _{n+1}\right)\mathrm{\Pi }_n$$
(1)
in the classical limit ($`\mathrm{}\omega _Vk_BT`$) yields exponential cooling according to

$$dT/dt=2\left(1\xi \right)\eta _{LD}\eta _c\stackrel{~}{\mathrm{\Gamma }}T+\left(\eta _c\xi +\frac{2}{5}\right)\stackrel{~}{\mathrm{\Gamma }}T_R,$$
(2)
with a cooling rate $`2\left(1\xi \right)\eta _{LD}\eta _c\stackrel{~}{\mathrm{\Gamma }}`$. If $`\xi 1`$, the main contribution to the temperature limiting second term on the right hand side involving the recoil temperature $`T_R`$ results from scattering into free space.

To substantiate the results of the simple physical picture presented so far, a theoretical treatment starting from the dynamical equations of the system is required. In particular, a quantitative account of the mode coupling introduced by the atoms and the corresponding resonance condition should be produced. Furthermore, the potential role of cavity mediated collective interactions needs to be clarified. In the following we take a semiclassical viewpoint, where the cavity field and the atomic motion is treated classically, while the atomic polarizability is taken from quantum mechanics. We start from the dynamic equations for the complex field amplitudes of the two degenerate modes of the empty cavity $`\alpha _\pm (t)(z,t)=\alpha _\pm (t)exp(ikz)`$ ($`k`$ = wave number). According to ref. Gan:00  these equations write in the limit of low saturation and large detunings as

$`{\displaystyle \frac{d}{dt}}\left(\begin{array}{ccc}\alpha _+& & \\ \alpha _{}& & \end{array}\right)=𝐌\left(\begin{array}{ccc}\alpha _+& & \\ \alpha _{}& & \end{array}\right)+\gamma _\mathrm{𝟎}\left(\begin{array}{ccc}\eta _+& & \\ \eta _{}& & \end{array}\right)`$ (9)
$`𝐌\left(\begin{array}{ccc}𝐢\left(\delta _𝐜𝐍𝚫_\mathrm{𝟎}\right)\gamma _𝐜& \mathrm{𝐢𝐍}𝚫_\mathrm{𝟎}𝐠& \\ \mathrm{𝐢𝐍}𝚫_\mathrm{𝟎}𝐠^{}& 𝐢\left(\delta _𝐜𝐍𝚫_\mathrm{𝟎}\right)\gamma _𝐜& \end{array}\right)`$ (12)
$`g{\displaystyle \frac{1}{N}}{\displaystyle \underset{\nu =1}{\overset{N}{}}}e^{i2kz_\nu },`$ (13)
where $`\delta _c`$ is the detuning of the incoupled frequency from the resonance frequency of the empty cavity, $`\gamma _0=c/L`$ ($`c`$ = speed of light, $`L`$ = cavity roundtrip length) is the free spectral range and $`\eta _+`$, $`\eta _{}`$ are the complex field amplitudes of the incoupled light beams (all field amplitudes are scaled to the field per photon).

In order to describe cooling dynamics, we are looking for solutions of eq.3, which account for the presence of modulation sidebands. As already mentioned, such sidebands are expected to arise in the Lamb-Dicke regime, because the atoms oscillate in their potential wells with some frequency $`\mathrm{\Omega }`$. We introduce the ansatz $`\alpha _\pm (t)`$ = $`\alpha _\pm +\beta _{\mathrm{\Omega }\pm }exp(i\mathrm{\Omega }t)+\gamma _{\mathrm{\Omega }\pm }exp(i\mathrm{\Omega }t)`$ and $`g=|g|(1+iϵcos(\mathrm{\Omega }t))`$ into eq.3, assuming symmetric pumping $`\eta _+=\eta _{}=\eta `$ and find

$`\alpha _\pm ={\displaystyle \frac{\gamma _0\eta }{\gamma _ci\left(\delta _cN\mathrm{\Delta }_0(1+|g|)\right)}}`$ (14)
$`\beta _{\mathrm{\Omega }\pm }=\gamma _{\mathrm{\Omega }\pm }={\displaystyle \frac{\alpha _\pm N\mathrm{\Delta }_0ϵ}{\gamma _ci\left(\delta _c+\mathrm{\Omega }N\mathrm{\Delta }_0(1|g|)\right)}}`$ (15)
The small phase parameter $`ϵ=2kz_{cm,0}`$ measures the maximum amplitude $`z_{cm,0}`$ of the center of mass oscillation of the sample. For the carrier fields $`\alpha _\pm `$ forming the lattice, the resonance condition, obtained from eq.6 is $`\delta _c=N\mathrm{\Delta }_0(1+|g|)`$, i.e., the detuning $`\delta _c`$ acquires a negative value ($`\mathrm{\Delta }_0<0`$, for normal dispersion). We set $`\alpha _\pm `$ to its resonant values $`\gamma _0\eta /\gamma _c`$ in the following. The resonance condition for $`\beta _{\mathrm{\Omega }\pm }`$ reads $`\mathrm{\Omega }=2N\mathrm{\Delta }_0|g|`$ (eq.7), and the corresponding frequency detuning of the empty cavity is $`\delta _c+\mathrm{\Omega }=N\mathrm{\Delta }_0(1|g|)`$. Obviously, $`\delta _c+\mathrm{\Omega }>\delta _c`$, showing, that at resonance the field amplitudes $`\beta _{\mathrm{\Omega }\pm }`$ correspond to a blue detuned modulation sideband. Similarly, the resonance condition for $`\gamma _{\mathrm{\Omega }\pm }`$ is $`\mathrm{\Omega }=2N\mathrm{\Delta }_0|g|`$ (eq.7), and the corresponding frequency detuning of the empty cavity is $`\delta _c\mathrm{\Omega }=N\mathrm{\Delta }_0(1|g|)>\delta _c`$. In this case the field amplitudes $`\gamma _{\mathrm{\Omega }\pm }`$ correspond to a blue detuned resonant modulation sideband. Obviously, either choice yields a resonant sideband at blue detuning, in accordance with our simple model (Fig.1(b)), i.e., emission on this sideband extracts kinetic energy from the system.

We are now in the position to calculate the change of kinetic energy per particle $`W`$ by means of emission of photons on the high frequency sideband. This energy change is given by

$$dW/dt=\frac{2}{N}\frac{\mathrm{\Omega }}{\omega _L}T_{loss}(P_\beta P_\gamma ),$$
(16)
where $`P_\beta `$ and $`P_\gamma `$ are the powers in the traveling waves $`\beta _{\mathrm{\Omega }\pm }`$ and $`\gamma _{\mathrm{\Omega }\pm }`$ connected with the blue detuned resonant modulation sideband and the red detuned off-resonant counterpart respectively, and $`T_{loss}`$ is the total loss from the resonator given by $`2\gamma _c/\gamma _0`$. Eq.8 is evaluated as follows. We account for the fact that $`\mathrm{\Omega }`$ is determined by the lattice potential wells by setting $`\mathrm{\Omega }=\omega _V`$ in the following. We use eq.7 for the case of resonance for $`\alpha _\pm `$ to express $`P_\beta `$ and $`P_\gamma `$ by the power $`P_\alpha `$ in each of the travelling wave modes $`\alpha _\pm `$, which can be further expressed by the free space scattering rate $`\stackrel{~}{\mathrm{\Gamma }}`$. Upon the assumption of a Gaussian ensemble, the square of $`ϵ`$ is expressed as $`ϵ^2=4k^2\mathrm{\Delta }z_{rms}^2/N`$. The relations $`2W=k_BT=m\mathrm{\Delta }z_{rms}^2\omega _V^2`$ (m = particle mass) are used to finally obtain

$`{\displaystyle \frac{d}{dt}}T=2\eta _c\eta _{LD}\stackrel{~}{\mathrm{\Gamma }}\left(\mathrm{\pounds }(\omega _V)\mathrm{\pounds }(\omega _V)\right)`$ (17)
$`\mathrm{\pounds }(\omega _V){\displaystyle \frac{\gamma _c^2}{\gamma _c^2+\left(2N\mathrm{\Delta }_0|g|+\omega _V\right)^2}},`$ (18)
which reproduces the exponential cooling dynamics with the same cooling rate as found in eq.2. Note that at resonance $`\omega _V=2N\mathrm{\Delta }_0|g|`$ the term in the brackets on the right hand side of eq.9 becomes $`1\xi `$. The second (temperature limiting) term of eq.2 is naturally not reproduced, since free space scattering is not accounted for in eq.9. Our dynamical derivation of the cooling rate reveals the important role of the center of mass motion which is damped with a rate proportional to the number of particles $`N`$. The relative motional degrees of freedom are only damped via their small statistical coupling to the center of mass motion scaling with the inverse of $`N`$. Our calculation confirms, that the resonance splitting, which is essential for the cooling mechanism, results from the common action of all atoms.

Finally, we briefly sketch a realistic scenario, to experimentally test the new cooling scheme with rubidium atoms. We assume a triangular ring cavity similar to that reported in ref.Nag:03  with a finesse of $`1.8\times 10^5`$, a bandwidth $`\gamma _c=\pi \mathrm{\hspace{0.17em}17}`$ kHz and a mode radius $`w_0=130\mu m`$, i.e. $`\eta _c0.6`$. At 0.1 nm red detuning of the lattice frequency with respect to the D2 line at 780.24 nm and with 50 mW power circulating in each propagation direction the free space scattering rate becomes $`\stackrel{~}{\mathrm{\Gamma }}8\times 10^3s^1`$ and the Lamb-Dicke parameter is $`\eta _{LD}10^2`$. The corresponding cooling rate is $`2\eta _{LD}\eta _c\stackrel{~}{\mathrm{\Gamma }}100s^1`$, i.e., if the resonance condition $`\omega _V=2N\mathrm{\Delta }_0|g|`$ is maintained, the temperature decreases by 1/e in 10 ms. The sample is cooled to a mean vibrational quantum number of $`n0.66`$ which corresponds to a kinetic temperature of approximately 12 $`\mu K`$. Since the light shift per photon is $`\mathrm{\Delta }_01s^1`$ and the vibrational frequency is $`\omega _V2\pi \mathrm{\hspace{0.17em}380}`$ kHz (corresponding to a trap depth of $`460\mu K`$), the resonance condition $`\omega _V=2N\mathrm{\Delta }_0|g|`$ is satisfied with $`N1.3\times 10^6`$ atoms and a value for the localization of $`|g|=0.9`$. According to ref. Nag:03  this can be realized with no difficulties by loading the lattice with a standard magneto-optic trap yielding initial phase space densities of several $`10^6`$ at a temperature of about $`120\mu K`$.

In summary, we have proposed a novel laser cooling scheme, which can provide tight confinement and nearly zero vibrational temperature in an optical lattice operating in the Lamb-Dicke regime. Because this scheme relies on coherent Raman scattering, it is applicable to any polarizable particle and does not suffer degradation at high particle densities. In this article we have discussed a one-dimensional scenario, however, an extension to two and three dimensions should not present any difficulties. A particularly simple way to add cooling in the transverse lattice planes is to combine our scheme with cavity Doppler cooling.

###### Acknowledgements.

This work has been supported by Deutsche Forschungsgemeinschaft (DFG) under contract number $`He2334/32`$. A.H. thanks Claus Zimmermann and Helmut Ritsch for many vivid discussions.


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# BAX: A dedicated X-Rays galaxy clusters Database

## INTRODUCTION

X-rays observations of clusters of galaxies have matured rapidly in the last ten years with the advent of good quality imaging and spectroscopy on board several space observatories (Ginga, Tenma, ROSAT, ASCA, XMM, Chandra) . All these observations resulted in large amount of X-rays data for thousands groups and clusters of galaxies published in an exponentially increasing number of papers.
As clusters of galaxies are extended objects that can be observed at several wavelengths, their study result in increasing number of excellent scientific X-rays data and publications a dedicated database is therefore strongly needed in order to optimize their scientific exploitation.
By now, there exist no X-rays clusters dedicated database. Although some information (catalogs, tables, bibliographic references…) can be retrieved from existing databases such as CDS, VIZIER or NED, more specific information on X-rays clusters properties can not be obtained. Such a database is strongly needed and should be particularly appreciated by the astronomical community in order to extract rapidly X-rays data on galaxy clusters in order to analyze and understand the global properties of these objects and to study the correlations between fundamental physical quantities or in the preparation of observational run on a specific set of clusters. BAX is also an online research database designed to support scientists, space missions and ground based observatories in the observations planning, data analysis and publication of research on galaxy clusters.

## GENERAL DESCRIPTION OF BAX CAPABILITIES

BAX contains :
\- cluster’s coordinates ($`\alpha `$, $`\delta `$) and the cluster redshift $`z`$
\- selected observational measurements: the cluster X-rays flux ($`Fx`$), X-rays luminosity ($`Lx`$) and X-rays temperature ($`Tx`$)
\- a set of bibliographical references .
Depending on the menu query, the user can search for a given cluster name or a set of clusters that meet a choosen selection criteria, this criteria can be either on cluster position or on the observational measurements or on some bibliographical keywords. For each published measurement, BAX gives the bibliographic references with a World Wide Web (WWW) interface link to the Abstract Service of the Astrophysics Data System (ADS) paper (Kurtz et al. 2000).

## HOW DOES BAX OPERATE ?

The major tables in BAX database are the following:
– published bibliographic references of interest, described by their bibcode as used by ADS (Kurtz et al. 2000),
– primary names of clusters (internal) with their acronyms as obtained from NED,
– measurements of the basic data ($`\alpha `$, $`\delta `$, $`z`$, $`Fx`$, $`Lx`$, $`Tx`$) and the corresponding keywords describing the contents of the bibliographic references on each cluster. Administration of the BAX database can be performed either by reading an Ascii file with a standard format, or through a World Wide Web interface. In the first step BAX integrates for each cluster the acronyms, the coordinates and the redshift which are obtained by running NED scripts (the “Byname” and “Bypositions” batch jobs). In the second step BAX integrates the measurements of the cluster flux, $`Fx`$, the cluster luminosity $`Lx`$ and the cluster temperatrure $`Tx`$) as well as the relevant wavelength band of observation for $`Fx`$ and $`Lx`$. $`Lx`$ is automatically computed from the flux using the redshift existing in BAX, as well as, eventually, the flux in a fixed wavelength band, the ROSAT \[0.1-2.4keV\] band in order to provide homogenous “canonical values” ($`Fx`$, $`Lx`$, $`Tx`$) for each cluster. These quantities are provided to simplify the use of BAX, and should be treated as so. If used, this is under the responsibility of the user. Finally, keywords associated to the couple (cluster name, bibliographic reference) are integrated.

### Query Functions Through the WEB Interface

Fig. 1. Front page of the BAX query interface. The various query menus proposed by BAX.

The BAX database is accessible through the World Wide Web interface at the following address:

http://webast.ast.obs-mip.fr/bax

The user starts his query by selecting the query menu through the main page. By now five query menus exist: “By name query”, “By positions query”, “ By parameters query”, “By keywords query” and a more complex menu which combines all the menus called “By multi-criteria” menu designed for search by name, positions, physical quantities measurements and keywords respectively. BAX will then retrieve information included in the data base as well as their references, with their associated links, corresponding to a given cluster or a list of clusters that respond to one or several criteria. For each of the query menu (except for the “keywords menu”) the primary outputs are: the cluster positions, the cluster redshift $`z`$ and one set of measurements of the three observational types : $`Fx`$ and $`Lx`$ in a ROSAT reference band, and $`Tx`$) qualified as canonical measurements which are selected among the most precise and/or the most recent ones. The user can go on asking for more information to get access to all published measurements through the all measurements query and/or access to an ensemble of bibliographic references selected on keywords criteria concerning this cluster through the bibliographic query. In each mode, BAX provide only a limited number of answers, while the comprehensive answer is provided as an ascii file. Figure 1 shows the BAX interface main menu, with the five query menus. One of the main motivation of building BAX database is to allow to retrieve a sample of clusters selected on the basis of one or several criteria in order to perform statistical analysis or for the purpose of a systematic study. For example, BAX can provide very easily the sample of clusters above a given limited flux with available temperature measurements (provided the informations have been published): this can be obtained by a simple query of BAX using the joint constraints on the flux $`Fx`$ and the temperature $`Tx`$. A more complex query can also be performed. For example the user can search for a set of ABELL clusters in a given area of the sky for which temperature measurements, temperature map and weak lensing data exist with the relevant references.

### CURRENT STATUS

BAX is already fully accessible. By now it contains more than a thousand clusters with basic data and among which 264 are with temperature measurements.

## FUTURE IMPROVEMENTS

In its present form, BAX is restricted to a database. However, the project includes a following period intend to develop additional services in order to provide useful knowledges on X-rays clusters, either directly or, when existing, as links through the WEB, forming a portal on the scientific subject. In this perspective, in addition to provide basic informations on galaxy clusters, BAX will be able to offer new functionalities to improve its capabilities: – enhancement in the BAX search by adding the batch mode.
– tools for studying X-rays clusters: XMM data analysis using SASsoftware, tools to visualize the query outputs (histograms, charts…)
– External links: query and extraction of relevant information in an automated fashion. Access to X-rays archives

## CONCLUSIONS

BAX provides with published data measurements of the basic properties of clusters including pointers to related bibliographical references. The ultimate goal of BAX is to provide not only an interface to query its database but also to serve as a portal for clusters of galaxies research community. We expect BAX to become an essential tool for the astronomical community especially in the view of preparing Planck mission which will detect up to 10,000 individual galaxy clusters up to $`z1`$.

## ACKNOWLEDGMENTS

BAX has been supported by the Centre National de la Recherche Spatiale (CNES), the french Programme National de Cosmologie (PNC) and the Observatoire de Midi-Pyrénées (OMP). We thank the NED team for their help and more specifically Joe Mazzarella for support on the NED-client scripts and B. Madore. We are very grateful to C. Faure and Y. Loiseau who have contributed as graduate students to the early phase of BAX development. Finally, we want to thank M. Arnaud, D. Egret, J.P. Kneib, G. Mathez and J. Bartlett who greatly helped to define the contents and functions of BAX.


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# Numerical Test of the Energy Scale of Columnar Dimerization in High-Tc Cuperate Superconductors

## I Review of the columnar dimerization approach to High-Tc

Columnar BD was introduced as a bond ordered state in 2D Heisenberg models with frustrated interactions SachdevRead90-BondOrder . The canonical example is the model with antiferromagnetic nearest-neighbor and next-nearest-neighbor interactions ($`J`$ and $`J^{}`$ respectively). The core physics can be generalized to the inclusion of further neighbor interactions. The bond ordered state is proposed to correspond to the spin gaped state which occurs when $`0.4<J/J^{}<0.6`$ ChakravartyHalperinNelson89 ; Chandra88-J1J2model ; Kivelson89-J1J2RVB ; Capriotti2002-J1J2Heisenberg . The columnar BD order renders the system to be equivalent to an effective coupled 2-leg spin ladder system (see Fig.2). It is supposed that at moderate doping the BD and spin gap are retained Sachdev2000-Science ; Sachdev01-PhaseDiagram  which entails the confinement of spin-$`\frac{1}{2}`$ excitations (i.e., pairing). The spin gap is the prominent energy scale which characterizes the BD. In the spirit of the RVB doped spin liquid ideaRVB , pairing is inherited from the spin liquid state of the undoped BD Heisenberg model. An analogy is drawn with the case of dimerization in one dimensional spin chains, where the spin gap can be as large as $`J`$ (the Majumdar-Ghosh limit). A-priori, it might be that columnar BD can lead to a spin gap on the scale of weakly coupled 2-leg ladders Sachdev2000-Science ; Sachdev01-PhaseDiagram .

Since the undoped cuperates have a quasi long range antiferromagnetic ground state ChakravartyHalperinNelson89 ; Aeppli2000-LCO-SpinWaves , the applicability of a BD model to the cuperates is not straight foreword. The mechanism implied by the phase diagram (Fig.1)Sachdev01-PhaseDiagram  is the following. The microscopic degrees of freedom and interactions in the cuperate superconductors are capture by a one band generalized t-J model (e.g., t–t’-J-J’-J”) plus coulomb interactions. The *bare parameters* values are such that groundstate of the undoped system is the Neel state as described by Chakravarty et al. ChakravartyHalperinNelson89 . With the introduction of holes, the holes dynamics enhances the effective longer range antiferromagnetic interactions (i.e., imagine integrating out high energy hole hopping processes to arrive at an effective lower energy Hamiltonian). Thus, at intermediate energy scales, it is conjectured that the *effective spin interactions model parameters* are in the fixed point regime of the bond dimerized Heisenberg model. The low energy holes dynamics is self consistently centered on the strong bonds (which in columnar BD form seem very much like 2-leg ladders).

The addition of coulomb interaction has the effect of changing the spacing of the hole rich columns compared with the model without such coulomb interaction SachdevVojta2000-PhaseDiagram . Hence, a stripe like structure of alternating hole rich lines and hole poor domains can be formed (see insets in Fig.1). We comment that the BD as envisaged in Sachdev01-PhaseDiagram ; SachdevVojta2000-PhaseDiagram  is a property not only of the hole rich stripe but also of the hole poor environment between stripes. Thus, the spin gap in the hole rich stripe domain is tightly linked with properties of the hole poor domain between stripes.

## II Critical test of the prospects of columnar dimerization

Prior to discussing direct tests of the spontaneous BD mechanism, one may ask what are its most idealized prospects to begin with? Numerical simulations results of for the spin gap on a square $`J_1J_2`$ Heisenberg model are shown in Fig-3 Capriotti2002-J1J2Heisenberg . A spin gap is expected only in the range of parameters $`0.4<J_2/J_1<0.6`$. It appears that, unlike the one dimensional spin chain case where the spin gap can be as big as $`\mathrm{\Delta }_sJ_1`$ (the Majumdar-Ghosh limit), the effective *maximal* dimerization in a 2D $`J_1J_2`$ Heisenberg model on a square lattice is never giving rise to a gap value bigger than $`J_1/8`$. While it may be that by fine tuning some additional further interactions ($`J_3,J_4,`$ etc…) one might conjure higher gap values, that would not constitute a robust model. Since the square $`J_1J_2`$ Heisenberg model is the effective model system which is at the origin of the BD mechanism proposed by Sachdev, the results presented in Fig.3 already put in serious doubt the basic conjecture which underlies the introduction of spontaneous BD as responsible for phenomena at energy scale $`\mathrm{\Delta }J/6`$ in the cuperate high temperature superconductors.

Even leg ladders are an ideal testing ground for t-J model physics. Numerical simulations of doped t-J model ladders White2002-Doped4leg ; Poilblanc02-4leg-Gap  show groundstate pairing correlations in agreement with effective columnar BD (see Fig.4). Therefore, ladders seem to be a favorable system for BD. It is worth noting that the appearance of columnar pairing correlations in ladders may also be a simple consequence of geometrical anisotropy and boundary conditions. Yet, such knowledge is not essential to our arguments in this paper. We argue that *the key issue is the size of the spin gap*.

Numerical simulations by CORE method on doped 4-leg ladders already seem to indicate that the spin gap of the doped ladder does not get bigger than that of the undoped ladder (see Fig.5). But there is an ambiguity between open and periodic boundary conditions. Apparently, the spin gap of 4-leg ladders ($`\mathrm{\Delta }_0J/5`$) is to begin with too large to draw sharp conclusions from. On the other hand, as we elaborate below, similar calculations for 6-leg ladders are all that is needed to make the point.

Undoped 6-leg t-J ladder models have a small spin gap $`\mathrm{\Delta }_0J/20`$. Upon doping, the ground state still has a spin gap and enhanced pairing correlations. We propose to examine a 6-leg ladder model with the same bare t-J-J’ model parameters as are assumed for the C-O planes of the cuperate superconductors (e.g., bare ring exchange interaction may need to be included Aeppli2000-LCO-SpinWaves ). The generation of effective interactions due to the holes dynamics is a local process which qualitatively and quantitatively we expect to be the same in wide ladders (e.g., 6-leg or 8-leg ladders) an in a 2D plane. Consequently, what ever is the potential for BD in the 2D C-O plane, it should manifest itself with the same strength already in wide ladder models.

The spin gap in undoped and doped 6-leg $`tJ`$ ladders can be deduced from the energy gap to the first $`S=1`$ spin excitation. Examples of such a calculation were done for a 2-leg and 4-leg ladders by both DMRG and CORE methods Poilblnanc2000-doped2leg-Gap ; Poilblanc02-4leg-Gap . For spontaneous BD to be a mechanism relevant at energy scales of order $`\mathrm{\Delta }250K`$, it is required that the size of the spin gap for the doped system will be on the order of $`\mathrm{\Delta }_s250K`$, i.e., 4 times bigger than that of the undoped 6-leg ladder!!

In summary, bond dimerization (BD) is seen to occur, to some extent, in doped even-leg ladders. Thus, aspects of the resulting physics can be directly studied by numerical investigations of such ladders. Specifically, we have proposed testing whether the energy scales involved are sufficiently large to be relevant to a host of properties of the cuperates (such as pairing and stripes). The experimental phenomenology is sufficiently complicated that detailed quantitative comparisons are certainly premature, but we believe there is a significant theoretical distinction between the *maximum* spin-gap energy scales $`\mathrm{\Delta }_sJ/8`$ found in BD magnetsCapriotti2002-J1J2Heisenberg , and the *minimum necessary* magnitudes $`\mathrm{\Delta }_s>J/6`$. More directly, if the BD mechanism fails to produce a high spin gap energy scale in doped 6-leg and 8-leg ladder systems (as is our prediction) then its prospects as the root cause of pairing, stripe formation, or normal state properties in the cuperate superconductors are in serious doubt. Of course, we cannot rule out the possibility that additional well adjusted interactions, such as the electron-phonon interaction, could increase the stability of the BD state and hence manage to overcome this objection. Yet, such elements are not part of the framework currently presented by Sachdev2000-Science ; Sachdev01-PhaseDiagram ; SachdevVojta2000-PhaseDiagram ; SachdevRead90-BondOrder .

###### Acknowledgements.

We thank Luca Capriotti, Doug Scallapino, and Steve Kivelson for illuminating discussions. This work was supported by NSF grant #4-444025-KI-21420-2.


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# Looking Deep Within an A-type Star: Core Convection Under the Influence of Rotation

## 1. A Model for Core Convection

The anelastic spherical harmonics (ASH) code solves the 3–D MHD anelastic equations of motion in a rotating spherical shell geometry using a pseudo-spectral/semi-implicit method (Miesch et al. 2000, Brun & Toomre 2002, 2003). The model is a simplified description of an A-type star core convection zone: values for a two solar mass star are taken for the heat flux, nuclear energy generation (based on the CNO cycles), radius ($`R_{}2R_{}`$, where $`R_{}`$ is the solar radius), and a perfect gas is assumed. The reference rotation rate $`\mathrm{\Omega }_0`$ is equal to or twice the solar rotational rate (i.e. the period $`P`$ 28 or 14 days). The computational domain extends from 0.02 to 0.3 $`R_{}`$, thereby concentrating on the bulk of the convective core with penetration into the radiative envelope. The steep entropy gradient between the convection and radiation boundary ($`r0.15R_{}`$) has been softened. The typical density difference across the shell in radius is about 30.

## 2. Topology of Evolving Convection

Figure 1 displays two views of a 3–D rendering of the radial component of the velocity field. Such a representation clearly exhibits the non-spherical shape (i.e. prolate) of the convective core. Outward motions overshoot further near the polar regions than near the equator (cf. §4).

Another interesting feature is the relatively large physical scale of the convective patterns. Effectively between our most laminar case and our most complex one, achieved by reducing the viscous and thermal diffusivities by more than a factor of 10, no small scales features have clearly emerged. In the latter the flow is more intricate and time dependent but the convective scales remain roughly the same. In addition, no obvious asymmetries between upflows and downflows are found. Both these results are at odds with our solar convection simulations (Brun & Toomre 2002) where strong downward vortical structures with a small filling factor (i.e. plumes) appear as the level of turbulence increases. One reason could be that in the convective core itself the radial density contrast is only of order 3 and that our runs are still too laminar. Nevertheless it seems that in a convective core large-scale motions are likely to be the dominant players. In Figure 1 (right) showing the equatorial region and southern hemisphere, we note that the downflows and upflows are connected via the central region. As far as we can tell no spurious effects have been generated by the omission of the innermost core.

Figure 2 displays a snapshot of the radial component of the velocity field as a longitude and latitude map taken at mid depth in the convective (bottom) and radiative (top) regions. The rms radial velocities are of order 30 m/s in the convective core but much less in the radiative envelope. The left and right panels are 5 days apart and give a sense of the time evolution of the convective patterns. Most of the pattern deformation is due to the differential rotation associated with the convection. In the upper panels located in the radiative envelope, ripples are evident. These are gravity-inertial waves excited by the upward convective motions punching into the stable radiative envelope. In the case displayed, the Brunt-Vaïssäla frequency $`N/2\pi `$ is roughly 30 $`\mu Hz`$, indicating that these waves are more gravity waves in nature than Rossby waves (i.e. $`N/2\mathrm{\Omega }_0>`$1). Their kinetic energy spectra peak around a wavenumber of about 30. We now turn to the properties of the mean flows achieved in our simulations.

## 3. Rotation Profile and Circulation Achieved by the Convection

Figure 3 display a typical averaged rotation profile as found in our core convection simulations accompanied by latitudinal cuts of $`\mathrm{\Omega }`$ and the corresponding meridional circulation. The most striking property is a column of slow rotation deep in the convective core leading to a significant angular velocity gradient both in radius and latitude. At the interface between the convective core and the radiative envelope, $`\mathrm{\Delta }\mathrm{\Omega }/\mathrm{\Omega }_040\%`$ with the polar regions being slow and the equator fast relative to the reference rotating frame. The meridional circulation exhibits a multi-cellular structure and extends slightly beyond the convective core; it can thus possibly bring fresh fuel inward. Circulations are also present in the radiative envelope but are many orders of magnitude weaker. These flows are time dependent, and with the Reynolds stresses play an important role in redistributing the angular momentum. With our choice of stress-free top and bottom boundary conditions, the total angular momentum is conserved in the simulations. A careful analysis of the angular momentum balance demonstrates that the prograde equatorial region is achieved due to an outward and equatorward transport of angular momentum by the Reynolds stresses that opposes the viscous and meridional circulation transports. We also found that a positive viscous transport of angular momentum connects the two zones and as a consequence seems to speed up slightly the radiative envelope. Due to the geometry of the problem, the further a fluid element is from the rotational axis, the bigger is its angular momentum. It is a likely that the slow column at the center may be a direct consequence of such angular momentum conservation. We have also found that increasing the level of complexity of the flow increases the gradients of angular velocity. The case running with twice the solar rotation rate also exhibits similar rotation profiles (i.e. a deep slowly rotating column). Since most A-type stars are rotating significantly faster than the solar rate we expect the convective motions to be even more constrained by rotation and thus even more aligned with the rotation axis than our cases (Taylor columns). The consequence of such a rotation profile is that it is likely to generate a dynamo by stretching the poloidal magnetic field into toroidal structures (i.e. $`\omega `$-effect). We refer to Browning et al. (2003) for a preliminary study of such effect.

## 4. Latitudinal Variation of Penetration into Radiative Envelope

Figure 4 displays the temporal and longitudinal averages of the radial enthalpy (or heat) flux in the meridional plane for case $`A1`$ as a contour plot, along with latitudinal cuts near the overshooting region. This radial enthalpy flux comes about via correlations between the radial component of the velocity field and the temperature fluctuations. Due to the large heat capacity of the stellar plasma in this central region, small temperature fluctuations (of order 1 K, i.e. one part in 10 million) and slow motions ($``$ 30 m/s) are enough to carry outward the energy generated by the thermonuclear reactions (CNO cycles). Indeed around the middle of the convective core, the convective luminosity peaks at between 30$`\%`$ and 50$`\%`$ of the star’s surface luminosity $`L_{}19L_{}`$, where $`L_{}`$ is the solar luminosity; this corresponds to roughly 90$`\%`$ of the local luminosity $`L(r)`$, the remaining being transported by radiation. Turning to the contour plot of Figure 4, we note that the radial enthalpy flux is non uniform, centered in the middle part of the convective core with extrema near the mid latitudes. This non uniform heating of the base of the stable radiative envelope is likely to generate circulations in it. We have indeed found small circulations in the radiative zone that could lead to mixing and modify the chemical composition on shorter time scales than for example gravitational settling. Another direct consequence is that we expect the overshooting to also be nonuniform.

In Figure 4 (right), we have zoomed in on the overshooting region and plotted latitudinal cuts of the radial enthalpy flux. We believe this quantity to be a reasonable variable with which to assess the overshooting properties of our convective core. Since our ASH code deals with a single fluid, the influence of $`\mu `$-gradients on our estimates of the overshooting extent $`d_{ov}`$ are not taken into account (Canuto 1999). We first note that the overshooting varies with latitude. Overshooting increases monotonically at a latitude of 15 to a maximum at the poles. This property explains why the convective core is prolate in shape. We believe that the Coriolis force is in part responsible for this property by deflecting the overshooting motions less at higher latitudes since they get closer to the rotation axis. We have also found as expected that the stiffer the radiative envelope is, the harder it is for the outward convective motions to overshoot. Decreasing the viscosity of the flow leads to a smaller overshooting region. Since the actual size of the convective patterns has not changed much between the laminar and more complex cases, the more complex flows are more intermitent and imprint less effectively upon the stable zone. We have not yet performed simulations at a sufficient number of rotation rates to be able to deduce a reliable trend on the influence of the rotation rate on $`d_{ov}`$. We are in the process of computing faster rotating A-type stars. On average we find that for our stiffest and more complex case, the overshooting is:

$$d_{ov}0.012\pm 0.003R_{}\text{ or }d_{ov}1.8\times 10^9\text{cm.}$$
(1)
We consider this value as an upper limit because our simulated flows are not turbulent nor the stable region as stiff as in a real A-type star. We believe that overshooting in a convective core is certainly smaller than what is generally assumed in 1–D stellar evolution models of massive stars in order to obtain a good match between theoretical and observational isochrones (Girardi et al. 2000).

These preliminary 3–D hydrodynamical models of an A-type star convective core have revealed some interesting properties: 1) the convective core is differentially rotating and exhibits strong gradient in angular velocity, 2) the overshooting is nonuniform, seeming to be more prominent near the poles and certainly does not extend as far as generally considered in 1–D stellar models, and 3) gravity waves and slow circulations are found in the radiative envelope that could mix chemical species.

We thank N. Brummell, M. Miesch and J.-P. Zahn for most useful discussions. This work was partly supported by NASA through SEC Theory Program grant NAG5-8133 and by NSF through grant ATM-9731676. The simulations with ASH were carried out with NSF PACI support of supercomputer centers. The analysis of the data sets was carried out in our Laboratory of Computational Dynamics within JILA.

## References

Browning, M., Brun, A.S., & Toomre, J. 2003, these proceedings

Brun, A.S., & Toomre, J. 2002, ApJ, 570, 865

Brun, A.S., & Toomre, J. 2003, “3-D Stellar Evolution Workshop”, ASP Conf. Ser. in press

Canuto, V.M. 1999, ApJ, 518, L119

Girardi, L., Bressan, A., Bertelli, G., & Chiosi, C. 2000, A&AS, 141, 371

Miesch, M.S., Elliott, J.R., Toomre, J., Clune, T.L., Glatzmaier, G.A., & Gilman, P.A., 2000, ApJ, 532, 593


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# Untitled Document

Sensitive dependence and dense periodic points
S.Kanmani

Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam- 603 102. India .

Abstract-  We show sensitive dependence on initial conditions and dense set of periodic points imply asymptotic sensitivity, a stronger form of sensitivity, where the deviation happens not just once but infinitely many times. As a consequence it follows that all Devaney chaotic systems ( e.g. logistic map ) have this asymptotic sensitivity.

Keywords- sensitivity, Devaney’s chaos, dense periodic points, asymptotic sensitivity Sensitive dependence on initial conditions (shortly, sensitivity) is a central concept in the theory chaos and discrete dynamical systems. Roughly speaking, a sensitive system with a sensitivity constant $`\delta >0`$ has the following property. Arbitrarily close to the initial point of any specified trajectory, there is a point whose trajectoty deviates from that specified one by a distance more than $`\delta `$, atleast at one instant of time later. The words arbitrarily close emphasizes the fact that even by choosing the initial point closer and closer to that specified inital point one cannot avoid a deviation in distance more than $`\delta `$. Thus, the arbitrarily small initial separation grows up to more than $`\delta >0`$, within a finite time. Hence, in predicting the future an error of magnitude $`\delta `$ is inevitable, however small be the error in the initial condition. This is often refered to, rather crudely, as the divergence of nearby trajectories. The following definition of sensitivity makes this precise.

Discrete dynamical system is a pair $`(X,T)`$ where X is a metric space and $`T`$ is a continuous self-map on $`X`$. $`B_r(x)`$ denotes the open ball centered at $`x`$ and of radius $`r`$. The distance between the points $`x`$ and $`y`$ of the space $`X`$ is denoted by $`d(x,y)`$. The space $`X`$ is supposed to represent all possible states of a physical system and $`T`$ models the evolution of the system from the present state $`x`$ to the next state $`T(x)`$. Thus the sequence $`\{x,T(x),T^2(x),T^3(x),\mathrm{}\}`$ represents the evolution of the state $`x`$ and is called the trajectory of $`x`$. If $`T^k(x)=x`$ for some natural number $`k`$ then $`x`$ is periodic point. The smallest $`k`$ for which $`T^k(x)=x`$ is the order of the periodic point $`x`$.

Definition: (sensitivity)  The system $`(X,T)`$ is said to be sensitive if there exists a positive constant $`\delta `$, called sensitivity constant, such that for all $`xX`$ for all $`ϵ>0`$, there is a natural number $`n>0`$ and a pair of points $`y`$ and $`z`$ in $`B_ϵ(x)`$ such that $`d(T^n(z),T^n(y))>\delta .`$

Remark: Note that if $`d(T^n(z),T^n(y))>\delta `$ then either $`d(T^n(x),T^n(z))>\delta /2`$ or $`d(T^n(x),T^n(y))>\delta /2`$. So equivalently with respect to the center of ball $`B_ϵ(x)`$, there is a point ($`y`$ or $`z`$ ) which deviates by $`\delta /2`$. Some prefer this $`\delta /2`$ version of the definition.
The question that we ask arises in the following way. The above definition does not preclude the following possibility. All those trajectories, that deviate to a distance more than $`\delta `$ say at some $`k`$-th instant, could get closer and closer to that specified trajectory ever after. In other words, all these temporarliy deviant trajectories, could asymptotically approach the sepecifed trajectory. In such a system, eventually you will be making lesser and lesser error, in predicting the state of the specified trajectory. Does this happen in the standard sensitive systems like the logistic or a tent map ? Are there sensitive maps in which the above scenario of asymptotic convergence of nearby trajetories is impossible ? In this note we answer these questions. Any system which has the following property cannot have such asymptotic convergence of nearby trajectories.
Definition: (Asymptotic sensitivity)  The dynamical system $`(X,T)`$ is said to be asymptotically sensitive if there is a $`\delta >0`$ such that any ball $`B_ϵ(x)`$ ( arbitrary $`xX`$ and arbitrary $`ϵ>0`$) contains points $`y`$ and $`z`$ such that $`d(T^{n_i}(y),T^{n_i}(z))>\delta `$ for infinitely many positive numbers $`n_i`$.

Note: Consider the space $`X`$ of one sided infinite strings from the alphabet $`\{0,1\}`$. The shift dynamical system S, acting on this space maps the string $`a=a_0a_1a_2\mathrm{}.`$ to $`S(a)=a_1a_2a_3\mathrm{}.`$ where $`a_i`$ is either 1 or 0. The distance between two strings $`a`$ and $`b`$ is $`d(a,b)=_{i=0}^{\mathrm{}}\frac{D(a_i,b_i)}{2^i}`$ where $`D`$ is the discrete metric in the space of two symbols $`\{0,1\}`$. Let $`A`$ be the subspace of $`X`$ consisting of strings whose terms are eventually all zero i.e. beyond some $`n`$th term all the terms are zero. The restriction of $`T`$ to $`A`$ is an example of a dynamical system which is sensitive but not asymptotically sensitive .
Theorem: If a dynamical system $`(X,T)`$ is sensitive and has dense set of periodic points then it is asymptotically sensitive.
Proof: Let the sensitivity constant of the system be $`\delta `$. The main idea is to choose the diverging pair of points to be periodic points. So one has to show that in any open ball, there exists a pair of periodic point themselves, which separate to a distance more than $`\delta `$. Since these points are periodic, this separation would occur infinite number of timesleading to asymptotic sensitivity. By sensitivity, in any open ball $`B_r(x)`$ there are points $`z,y`$ such that

$$d(T^k(z),T^k(y))>\delta $$

for some integer $`k>1`$. Since $`T^k`$ is continuous, for any open ball $`B_ϵ(T^k(z))`$ there is a $`\rho >0`$ such that

$$T^k(B_\rho (z))B_ϵ(T^k(z))$$

since $`U=B_r(x)B_\rho (z)`$ is a non-empty open set (contains $`z`$ ), it has a periodic point $`p`$ (set of periodic points being dense ) such that $`T^k(p)B_ϵ(T^k(z))`$. Similarly there is a periodic point $`qB_r(x)`$ such that $`T^k(q)B_ϵ(T^k(y))`$. Now we have two periodic points $`p,qB_r(x)`$ such that

$$T^k(p)B_ϵ(T^k(z))$$

and

$$T^k(q)B_ϵ(T^k(y))$$

Since $`ϵ`$ is arbitrary it is possible to choose the $`ϵ`$ such that $`d(T^k(p),T^k(q))>\delta `$. Let $`ϵ`$ be chosen such that

$$d(T^k(z),T^k(y))4ϵ>\delta $$

Then applying triangle inequality to the points $`T^k(z),T^k(y)`$ and $`T^k(p)`$ one gets

$$d(T^k(p),T^k(y))d(T^k(z),T^k(y))d(T^k(z),T^k(p))$$

and as $`d(T^k(z),T^k(p))<ϵ`$ it follows

$$d(T^k(p),T^k(y))d(T^k(z),T^k(y))ϵ$$

Similarly applying triangle inequality to $`T^k(p),T^k(q)`$ and $`T^k(y)`$ and using the fact that $`d(T^k(q),T^k(y))<ϵ`$ one gets

$$d(T^k(p),T^k(q))d(T^k(p),T^k(y))ϵ$$

Combining these one gets

$$d(T^k(p),T^k(q))d(T^k(z),T^k(y))2ϵ$$

As $`d(T^k(y),T^k(z))>\delta +4ϵ`$ by the earlier choice of $`ϵ`$ it follows

$$d(T^k(p),T^k(q))>\delta $$

By construction the points $`p`$ and $`q`$ are periodic points in the ball $`B_r(x)`$ and hence $`d(T^{k_i}(p),T^{k_i}(q))>\delta `$ for infinitely many positive integers $`k_i`$. This proves the proposition.

Du , proves amongst others that if the system $`(X,T)`$ is topologicaly transitive and has dense set of periodic points then $`T^k`$ is asymptotically sensitive for every positive $`k`$. However, we assume here only sensitivity and dense set of periodic points. Example of a dynamical system which is sensitive and has a dense set periodic points but is not topologically transitive is given in .

Since Devaney chaotic systems are sensitive and have dense set of periodic points it follows from the theorem above that they are all asymptotically sensitive as well. For e.g. the well known dynamical systems $`([0,1],4x(1x))`$ ( logisitic map) and $`([0,1],1|2x1|)`$ (tent map ) are asymptotic sensitive.

Acknowledgement. The author thanks Prof.V.Kannan and his open neighbourhood for many illuminating discussions and Dr K.P.N. Murthy for his encouragement and support.

References

1. V.Kannan, University of Hyderabad, Personal communication, (2002).

2. Bau sen Du, A dense orbit almost implies sensitivity to initial conditions, Bull. Inst. Math. Acad. Sinica. 26 (1998), 85-94.

3. David Asaaf and Steve Gadbois, Definition of chaos, American mathematical Monthly, (1992) p-865.