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# 1 Introduction

## 1 Introduction

Examples where gauge theory perturbative computations can be extrapolated to strong coupling and compared to classical supergravity results are rare when the calculated quantities are not protected by supersymmetry. An important example has been studied by Gubser, Klebanov and Polyakov . They showed that the energy of a spinning string with spin $`S`$ in $`AdS_5`$ in the limit that its size is much larger than the $`AdS_5`$ radius is

$$E=S+\frac{\sqrt{\lambda }}{\pi }\mathrm{ln}(S/\sqrt{\lambda }).$$
(1)
In global coordinates the energy is identified with the dimension of the dual operator. GKP proposed that this string configuration is dual to a twist 2 operator in $`𝒩=4`$ SYM such as

$$𝒪_{(\mu _1\mathrm{}\mu _n)}=\text{Tr}\varphi ^{}𝒟_{(\mu _1}\mathrm{}𝒟_{\mu _n)}\varphi .$$
(2)
In perturbative gauge theory this operator has an anomalous dimension that grows as $`\mathrm{ln}n`$, which is in agreement with the strong coupling result derived from supergravity. Quantum corrections to the energy of the spinning string were analyzed in  with no $`\mathrm{ln}^2S`$ corrections found. One therefore expects that the leading term in the anomalous dimension to all orders in perturbation theory (and probably non-perturbatively as well) is logarithmic, i.e.

$$E=S+f(\lambda )\mathrm{ln}(S/\sqrt{\lambda }).$$
(3)
Following the work of GKP many other string and membrane configurations were studied . For earlier works on semi-classical string solutions see .

In this paper we will study spinning strings in $`AdS_3\times S^3\times `$ with NS-NS 2-form background. This is of interest, since string theory on this background can be exactly solved in terms of the $`SL(2,R)`$ WZW model . We will see that the “planetoid” spinning string solution of $`AdS_5`$ is not a solution in $`AdS_3`$ because of the NS-NS 2-form. In section 2 we will find the explicit form of the classical spinning string configuration, and calculate the energy–spin relation. We will see that the leading behavior is the same as in $`AdS_5`$, but the anomalous correction is constant rather than logarithmic. This is in contrast with the S-dual background with R-R flux (for a review see ), where the anomalous correction is logarithmic. Indeed it confirms the fact that the near horizon limits of D1-D5 and F1-NS5 systems lead to very different theories. In section 3 we will analyze the conditions under which the classical string configuration is valid as a quantum state. In section 4 we consider more general string configurations that rotate on the $`S^3`$ part of the metric as well. In the last section we discuss the results.

## 2 Classical spinning strings in $`AdS_3`$

String theory on $`AdS_3\times S^3\times `$ has many classical solutions. We will be interested in a class of classical solutions that correspond to spinning closed strings . Similar string configurations were also analyzed in  in the context of open strings.

The NS-NS $`AdS_3`$ background, in global coordinates, is given by

$$ds^2=R^2\left((1+r^2)dt^2+\frac{dr^2}{1+r^2}+r^2d\varphi ^2\right),$$
(4)
$$\text{with}B_{t\varphi }=R^2r^2.$$

We will consider the following ansatz for a time dependent embedding of a closed string in $`AdS_3`$

$$t=c_1\tau +\stackrel{~}{t}(\sigma ),$$
(5)
$$\varphi =c_2\tau +\stackrel{~}{\varphi }(\sigma ),$$

$$r=r(\sigma ).$$

$`c_1`$ and $`c_2`$ are constants, and $`c_1`$ is assumed to be positive to insure forward propagation in time. $`\tau `$ and $`\sigma `$ denote the world-sheet coordinates and $`\sigma \sigma +2\pi `$.

The GKP ansatz is the one in which $`\stackrel{~}{t}=\stackrel{~}{\varphi }=0`$ . At first sight this seems to be a solution of the classical equations of motion. The energy-spin relation for such a configuration will be as in . For strings larger than the AdS radius, it takes the form (3), with $`\sqrt{\lambda }=R^2/\alpha ^{}`$. However, we will see that while this configuration solves the constraints $`T_{\pm \pm }=0`$, the $`SL(2,R)`$ Kac-Moody currents associated with it are not holomorphic. Note, however, that for a fundamental spinning string in a R-R $`AdS_3`$ background, given by the near-horizon limit of the D1-D5 system, the simpler ansatz is perfectly valid.

The world-sheet action for a closed string embedding of the form (5) reads

$$S=\frac{R^2}{2\pi \alpha ^{}}d\tau d\sigma [(1+r^2)(c_1^2+\left(\frac{d\stackrel{~}{t}}{d\sigma }\right)^2)+\frac{1}{1+r^2}\left(\frac{dr}{d\sigma }\right)^2+$$
(6)
$$+r^2(c_2^2+\left(\frac{d\stackrel{~}{\varphi }}{d\sigma }\right)^2)2r^2(c_1\left(\frac{d\stackrel{~}{\varphi }}{d\sigma }\right)c_2\left(\frac{d\stackrel{~}{t}}{d\sigma }\right))].$$

From (6) we get two conservation laws

$$\frac{d\stackrel{~}{t}}{d\sigma }=\frac{c_2r^2k_1}{1+r^2},$$
(7)
$$\frac{d\stackrel{~}{\varphi }}{d\sigma }=\frac{c_1r^2k_2}{r^2},$$

where $`k_1`$ and $`k_2`$ are integration constants. The constraint on the energy-momentum tensor of the system is

$$T_{\pm \pm }=T_{\sigma \sigma }+T_{\tau \tau }\pm 2T_{\tau \sigma }=0.$$
(8)
In (8) we assumed that there are no other contributions to the energy-momentum tensor from the internal CFT on $`S^3\times `$. It is, however, easy to generalize this calculation to include contributions from the internal CFT. In such a case the constraint is on the sum of energy-momentum tensors

$$T_{\pm \pm }^{AdS}+T_{\pm \pm }^{S^3\times }=0.$$
(9)
We will discuss this generalization in section 4. From the requirement that $`T_{\sigma \tau }=0`$ we get that $`c_1k_1=c_2k_2.`$ To simplify the notation we define

$$\alpha =k_1^2k_2^2,$$
(10)
$$\beta =c_1^2+2c_1k_2.$$

With these definitions the energy-momentum constraint reduces to

$$\left(\frac{dr}{d\sigma }\right)^2=\frac{\alpha \beta }{k_2^2r^2}\left(r^2\frac{k_2^2}{\beta }\right)\left(\frac{k_2^2}{\alpha }r^2\right).$$
(11)
The solution to this equation is given by

$$r^2(\sigma )=\frac{k_2^2}{2\alpha \beta }\left((\alpha +\beta )(\alpha \beta )\mathrm{sin}\left[\frac{\sqrt{4\alpha \beta }}{k_2}\sigma \right]\right).$$
(12)
For a closed string we need to impose $`r(2\pi )=r(0)`$ which leads to the quantization of $`n`$.

$$n=\frac{\sqrt{4\alpha \beta }}{k_2}=\text{integer}.$$
(13)
The angular coordinate can be deduced from (5) and (7) to be

$$\varphi (\sigma ,\tau )=\frac{c_1k_1}{k_2}\tau +c_1\sigma \mathrm{arctan}\left[\frac{(\alpha +\beta )\mathrm{tan}\left[\frac{n}{2}\sigma \right](\alpha \beta )}{\sqrt{4\alpha \beta }}\right].$$
(14)
Note that (14) is discontinuous whenever $`\mathrm{tan}[\frac{n}{2}\sigma ]`$ diverges. In order to get a continuous function we should add $`\pi `$ after each discontinuous point ($`n\pi `$ altogether). In order to ensure the periodicity $`\varphi (2\pi ,\tau )=\varphi (0,\tau )`$ mod $`2\pi `$, we should have either (i) $`c_1`$ an integer and $`n`$ even, or (ii) $`c_1`$ half integer and $`n`$ odd. A few examples are plotted in figure 1 for $`\tau =0`$.

The time coordinate is given by

$$t(\sigma ,\tau )=c_1\tau +c_2\sigma +$$
(15)
$$\frac{(c_2+k_1)\sqrt{4\alpha \beta }}{n\sqrt{(k_2^2+\alpha )(k_2^2+\beta )}}\mathrm{arctan}\left[\frac{\left(1+\frac{k_2^2(\alpha +\beta )}{2\alpha \beta }\right)\mathrm{tan}\left[\frac{n}{2}\sigma \right]\frac{k_2^2(\alpha \beta )}{2\alpha \beta }}{\sqrt{\frac{(k_2^2+\alpha )(k_2^2+\beta )}{\alpha \beta }}}\right].$$

The periodic boundary condition $`t(2\pi ,\tau )=t(0,\tau )`$ is obeyed if $`k_2`$ satisfies (again note that $`\mathrm{arctan}[\mathrm{}]`$ gets shifted by $`n\pi `$)

$$c_2=\frac{(c_2+k_1)\sqrt{\alpha \beta }}{\sqrt{(k_2^2+\alpha )(k_2^2+\beta )}}.$$
(16)
This can be solved using the definitions of $`\alpha `$ and $`\beta `$, and gives the allowed value for $`k_2`$

$$k_2=\frac{2c_1^3}{n^24c_1^2}.$$
(17)
Note that the values of $`n`$ and $`c_1`$ should be restricted to $`n>2c_1`$. At the point $`n=2c_1`$ the size of the string diverges. We will analyze this limit below. For $`n<2c_1`$ we have the unphysical result $`r^2(\sigma )<0`$. Substituting $`k_2`$ back in equations (12), (14) and (15) we get

$$r^2(\sigma )=\frac{2}{n^2}\left(\frac{c_1^2(n^2+c_1^2)}{n^24c_1^2}+\frac{c_1^2(n^2c_1^2)}{n^24c_1^2}\mathrm{sin}[n\sigma ]\right),$$
(18)
$$\varphi (\sigma ,\tau )=\frac{n}{2}\tau +c_1\sigma \mathrm{arctan}\left[\frac{n^2+c_1^2}{2c_1n}\mathrm{tan}\left[\frac{n}{2}\sigma \right]+\frac{n^2c_1^2}{2c_1n}\right],$$
(19)
$$t(\sigma ,\tau )=c_1\tau +\frac{n}{2}\sigma \mathrm{arctan}\left[\frac{n^42c_1^2n^2+2c_1^4}{n^2(n^22c_1^2)}\mathrm{tan}\left[\frac{n}{2}\sigma \right]+\frac{2c_1^2(n^2c_1^2)}{n^2(n^22c_1^2)}\right].$$
(20)
The space-time energy $`E`$ and spin $`S`$ of the system are given by

$$E=\frac{R^2}{2\pi \alpha ^{}}_0^{2\pi }𝑑\sigma \frac{\delta L}{\delta \dot{t}}=\frac{R^2}{2\pi \alpha ^{}}_0^{2\pi }𝑑\sigma \left(c_1(1+r^2)r^2\frac{d\varphi }{d\sigma }\right),$$
(21)
$$S=\frac{R^2}{2\pi \alpha ^{}}_0^{2\pi }𝑑\sigma \frac{\delta L}{\delta \dot{\varphi }}=\frac{R^2}{2\pi \alpha ^{}}_0^{2\pi }𝑑\sigma \left(c_2r^2+r^2\frac{dt}{d\sigma }\right).$$

Using (7), the integrals can be calculated explicitly, and we can express $`E`$ and $`S`$ in terms of $`c_1`$ and $`n`$ as

$$E=\frac{R^2(c_1+k_2)}{\alpha ^{}}=\frac{R^2c_1}{\alpha ^{}}\frac{n^22c_1^2}{n^24c_1^2},$$
(22)
$$S=\frac{R^2k_1}{\alpha ^{}}=\frac{R^2}{\alpha ^{}}\frac{c_1^2n}{n^24c_1^2}.$$

It is straightforward to solve this system and get the energy-spin relation

$$E(S,n)=\frac{R^2}{\alpha ^{}}\frac{n^2+2n^2\alpha ^{}S/R^2}{n^3}\sqrt{\frac{n^2\alpha ^{}S/R^2}{n+4\alpha ^{}S/R^2}}.$$
(23)
Let us examine this relation in the limits where the string size is much smaller or much larger than the $`AdS_3`$ radius. These two limits will correspond to the $`2c_1n`$ and the $`2c_1n`$ limits, respectively. When $`2c_1n`$ the string is mostly concentrated near the origin of $`AdS_3`$, as can be seen from taking the limit of (18)

$$r^2(\sigma )\frac{2c_1^2}{n^2}(1+\mathrm{sin}[n\sigma ]).$$
(24)
In other words, the string size is much less than the $`AdS_3`$ radius. In this limit we get the flat space relation between the energy of the string and its spin

$$S=\frac{\alpha ^{}E^2}{R^2n}.$$
(25)
On the other hand, if we take $`ϵ=n^24c_1^20`$ the asymptotic form of (18) is

$$r^2(\sigma )\frac{n^2}{8ϵ}(5+3\mathrm{sin}[n\sigma ]).$$
(26)
In this limit the size of the string is much larger than the $`AdS_3`$ radius, and the leading relation between $`E`$ and $`S`$ is given by $`E=S`$. This linear behavior was also found for open rotating strings in . Using (22) we can actually calculate all the classical corrections to the leading linear behavior

$$E=S+\frac{3}{8}\frac{R^2n}{\alpha ^{}}\frac{10}{256}\frac{R^4n^2}{\alpha ^2S}+𝒪\left(\frac{R^6n^3}{\alpha ^3S^2}\right).$$
(27)
The first correction is a constant. Note in comparison that in $`AdS_5`$ or $`AdS_3`$ with R-R background the leading correction is $`\mathrm{ln}S`$.

## 3 Quantum spinning strings

The spectrum of strings on $`AdS_3`$ with NS-NS background was analyzed in . In this section we will use a similar analysis in order to identify the $`SL(2,R)`$ representation corresponding to the spinning string solution. We will investigate when is this state expected to be part of the physical spectrum of strings on $`AdS_3`$.

In order to identify the corresponding representation of $`SL(2,R)`$, we switch to light-cone coordinates, and calculate the $`SL(2,R)`$ currents associated with the spinning string solution. The solution of the previous section satisfies $`T_{\pm \pm }^{AdS}=0`$, which implies that the Casimir of $`SL(2,R)`$, $`C_2=j(j1)=0`$. We therefore should look for a representation with $`j=1`$.

We define $`k=R^2/\alpha ^{}`$. We also define new target space coordinates

$$u=\frac{1}{2}(t+\varphi ),v=\frac{1}{2}(t\varphi ).$$
(28)
The light-cone coordinates on the world-sheet are: $`x^\pm =\tau \pm \sigma `$. Using the conservation laws (7) we evaluate the right and left $`SL(2,R)`$ currents. In the following we shall only need the explicit form of $`J^3`$

$$J_R^3=k\left(_+u+(1+2r^2)_+v\right)=k(c_1+k_2k_1),$$
(29)
$$J_L^3=k\left(_{}v+(1+2r^2)_{}u\right)=k(c_1+k_2+k_1).$$

The other two components, $`J^\pm `$, can be determined in the same way.

Note that had we used the ansatz with $`\stackrel{~}{t}=\stackrel{~}{\varphi }=0`$ the currents would have been

$$J_R^3=k\left((c_1+c_2)+(1+2r^2(\sigma ))(c_1c_2)\right),$$
(30)
$$J_L^3=k\left((c_1c_2)+(1+2r^2(\sigma ))(c_1+c_2)\right).$$

By taking $`c_1=\pm c_2`$ we can the make left/right current holomorphic/anti-holomorphic, but not both. In WZW theory the holomorphy of the currents is equivalent to the equations of motion, thus such a configuration does not solve the field equations of the $`SL(2,R)`$ WZW model.

The zero modes of the currents (29) are

$$J_0^3=_0^{2\pi }\frac{dx^+}{2\pi }J_R^3,\overline{J}_0^3=_0^{2\pi }\frac{dx^{}}{2\pi }J_L^3.$$
(31)
We denote by $`m`$ and $`\overline{m}`$ the eigenvalues of $`J_0^3`$ and $`\overline{J}_0^3`$ which are given by

$$m=k\frac{n^2c_12c_1^3nc_1^2}{n^24c_1^2},\overline{m}=k\frac{n^2c_12c_1^3+nc_1^2}{n^24c_1^2}.$$
(32)
Because the currents (29) are constant, the solution has only a zero mode and no other higher modes, since $`J_\nu ^3J_L^3e^{i\nu x^+}𝑑x^+`$ vanishes unless $`\nu =0`$. For this solution to be a valid quantum state it must be in a unitary representation of $`SL(2,R)`$. The full quantum spectrum will be associated with the corresponding representation of the affine $`SL(2,R)`$ subject to the physical state constraint.

Recall that the unitary representations of the $`SL(2,R)`$ Lie algebra are:

* Discrete representations: $`𝒟_j^+`$ and $`𝒟_j^{}`$ for real $`j`$, for which $`m=j,j\pm 1,j\pm 2,\mathrm{}`$.
* Continuous representations: $`𝒞_j^a`$ ($`0a<1`$) for $`j=1/2+is`$ ($`s`$ is real); or for $`1/2<j<1`$ and $`j1/2<|a1/2|`$, for which $`m=a,a\pm 1,a\pm 2,\mathrm{}`$
* Identity representation: $`j=0`$ .

Our solution has $`j=1`$ so it cannot correspond to a unitary continuous representation. It can correspond to one of the discrete representations but only if $`m`$ and $`\overline{m}`$ are integers. If they are not integers they can still belong to a non-unitary continuous representation, but we will not consider them as physical quantum states. It is clear that to have integer $`m`$ and $`\overline{m}`$, $`k`$ must be rational. Let us examine the spectrum for $`k=1`$ as an example. There do not seem to be solutions with integer $`m`$ and $`\overline{m}`$ for odd $`n`$ in this case. For even $`n`$ there are solutions. The first one is $`n=24,c_1=6`$. In this case the string state corresponds to the WZW state

$$|j=1,m=5\times |\overline{j}=1,\overline{m}=9.$$

For higher values of $`k`$ there will be other solutions. It is not clear though whether all integers can be generated by (32) for a given value of $`k`$.

It was argued in  that using spectral flow one can generate new classical solutions

$$t(\tau ,\sigma )t(\tau ,\sigma )+\omega \tau ,$$
(33)
$$\varphi (\tau ,\sigma )\varphi (\tau ,\sigma )+\omega \sigma ,$$

where $`\omega `$ is an integer. These new solutions were shown to be important in understanding the nature of long string states in $`AdS_3`$. The $`SL(2,R)`$ currents, and the energy-momentum tensor are modified by the spectral flow to

$$J_0^3J_0^3+\frac{k\omega }{2},$$
(34)
$$T_{++}T_{++}\omega J_0^3\frac{k}{4}\omega ^2,$$

and the same for $`\overline{J}_0^3`$, and $`T_{}`$. The spin of the flowed state is the same as the un-flowed state, since it is $`S=m\overline{m}`$. The energy, however, is shifted by $`k\omega `$. Since the energy tensor is modified by the spectral flow one must impose a new physical state condition

$$T_{++}^{(\omega )}=T_{++}\omega J_0^3\frac{k}{4}\omega ^2=0,$$
(35)
and the same for $`T_{}^{(\omega )}`$. Clearly, since $`T_{\pm \pm }=0`$ for the original solutions, and $`J_0^3\overline{J}_0^3`$, there cannot be a solution to the physical state condition other than $`\omega =0`$. In fact, this will also be true even if there are contributions from the CFT on $`S^3`$, as long as $`T_{++}^{S^3}=T_{}^{S^3}`$.

We now describe the standard way in which the quantum spectrum of strings in $`AdS_3\times S^3\times `$ is built around the classical spinning string solution we presented. We consider the state $`|\psi _0=|j,\overline{j},m,\overline{m},h,\overline{h}`$ as the ground state, where $`(h,\overline{h})`$ are the conformal weights of some state of the internal CFT on $`S^3\times `$. In our case $`h=\overline{h}=0`$. The excited states are constructed by applying the operators $`J_\nu ^a`$, with $`\nu _i=N`$ and $`L_{\mu _i}`$ with $`\mu _i=M`$ (and the same for the anti-holomorphic sector)

$$|\psi =L_{\mu _i}\overline{L}_{\overline{\mu }_i}J_{\nu _i}^{a_i}\overline{J}_{\overline{\nu }_i}^{a_i}|\psi _0,$$
(36)
and imposing the physical state conditions

$$(L_0^{AdS_3}1+N+M+h)|\psi =\left(\frac{j(j1)}{k2}1+N+M+h\right)|\psi =0,$$
(37)
$$J_\nu |\psi =L_\nu |\psi =0,\nu >0,$$

and a similar constraint for the anti-holomorphic part. For the state to be invariant under arbitrary translation of the world-sheet coordinate $`\sigma `$, one must also impose a level matching condition

$$(L_0^{Total}\overline{L}_0^{Total})|\psi =0,$$
(38)
which can also be stated as

$$\frac{j(j1)}{k2}+N+M+h=\frac{\overline{j}(\overline{j}1)}{k2}+\overline{N}+\overline{M}+\overline{h}.$$
(39)
## 4 Adding momentum on $`S^3`$

In this section we would like to generalize the discussion of spinning strings in $`AdS_3`$ to include rotation in the $`S^3`$ part of the metric. The simplest ansatz is to assume that the string is point-like on $`S^3`$. The $`S^3`$ background is given by

$$ds^2=R^2(\mathrm{cos}^2xd\theta ^2\mathrm{sin}^2xd\stackrel{~}{\theta }^2dx^2),B_{\theta \stackrel{~}{\theta }}=2R^2\mathrm{cos}^2x,$$
(40)
with the angular variables taken to be periodic

$$\theta \theta +2\pi ,\stackrel{~}{\theta }\stackrel{~}{\theta }+2\pi .$$
(41)
Consider a string embedding in $`S^3`$ of the form $`\theta =\omega \tau `$, and $`\stackrel{~}{\theta }=x=0`$. The contributions to $`T_{++}^{S^3}`$ equals that for $`T_{}^{S^3}`$ since the string embedding is $`\sigma `$ independent

$$T_{\pm \pm }^{S^3}=R^2\omega ^2.$$
(42)
The physical state condition reads

$$T_{\pm \pm }^{AdS}+R^2\omega ^2=0.$$
(43)
This modifies (11) to be

$$\left(\frac{dr}{d\sigma }\right)^2=\frac{\alpha \beta }{k_2^2r^2}\left(r^2\frac{k_2^2}{\beta }\right)\left(\frac{k_2^2}{\alpha }r^2\right)\omega ^2(1+r^2).$$
(44)
In order to get a closed string solution, we must assume that

$$\mathrm{\Delta }=(\alpha \beta )^2\omega ^2(2\alpha +2\beta +4k_2^2\omega ^2)>0.$$
(45)
For $`\omega ^2=0`$ this is automatically satisfied. However, for generic values of $`\omega `$ it is not the case. We shall proceed to solve (44) under this assumption, and at the end check if (45) is obeyed. The solution for $`r(\sigma )`$ is similar to the one found for $`\omega =0`$

$$r^2(\sigma )=\frac{k_2^2/2}{\alpha \beta +k_2^2\omega ^2}\left((\alpha +\beta \omega ^2)+\sqrt{\mathrm{\Delta }}\mathrm{sin}\left[\sqrt{\frac{4\alpha \beta }{k_2^2}+4\omega ^2}\sigma \right]\right)$$
(46)
For the string to close $`r(\sigma )=r(\sigma +2\pi )`$, we need

$$n{}_{\omega }{}^{}=\sqrt{\frac{4\alpha \beta }{k_2^2}+4\omega ^2}=\text{integer}.$$
(47)
The solution to the other two coordinates can be found in the same way as for the $`\omega =0`$ case. In particular, the periodic boundary conditions on the angular coordinate will lead to the same result as in the $`\omega =0`$ case with $`n`$ replaced by $`n_\omega `$. The time coordinate is given by

$$t(\tau ,\sigma )=c_1\tau c_2\sigma +\frac{(c_2+k_1)\sqrt{4\alpha \beta +4k_2^2\omega ^2}}{n_\omega \sqrt{(k_2^2+\alpha )(k_2^2+\beta )}}$$
(48)
$$\mathrm{arctan}\left[\frac{\left(1+\frac{k_2^2/2}{\alpha \beta +k_2^2\omega ^2}(\alpha +\beta \omega )\right)\mathrm{tan}[\frac{n_\omega }{2}\sigma ]+\frac{k_2^2/2}{\alpha \beta +k_2^2\omega ^2}\sqrt{\mathrm{\Delta }}}{\sqrt{\frac{(k_2^2+\alpha )(k_2^2+\beta )}{\alpha \beta +k_2^2\omega ^2}}}\right]$$

Imposing $`t(\tau ,0)=t(\tau ,2\pi )`$ gives

$$k_2=\frac{2c_1^32c_1\omega ^2}{n_\omega ^24c_1^2}.$$
(49)
We now return to (45), and check if this assumption is correct. We first note that from the definition of $`n_\omega `$ it is now bounded from below, $`n_\omega >2\omega `$. To ensure $`k_20`$ we must have $`c_1\omega `$. Combining all these relations we get $`n_\omega >2c_12\omega `$. It can be seen by direct substitution of $`k_2`$ in (45) that this is enough to ensure $`\mathrm{\Delta }0`$. When $`c_1=\omega `$, $`\mathrm{\Delta }=0`$. We will shortly see what is the physical meaning of this point.

Using this result and (22) we can write down the energy and spin of the string

$$E=\frac{R^2(c_1+k_2)}{\alpha ^{}}=\frac{R^2c_1}{\alpha ^{}}\frac{n_\omega ^22c_1^22\omega ^2}{n_\omega ^24c_1^2},$$
(50)
$$S=\frac{R^2k_1}{\alpha ^{}}=\frac{R^2}{\alpha ^{}}\frac{n_\omega (c_1^2\omega ^2)}{n_\omega ^24c_1^2}.$$

It is again straightforward, though lengthy, to write down $`E=E(S,n_\omega ,\omega )`$. Several important limits of our result can, however, be easily analyzed. The first one is by setting $`\omega =0`$ and retrieving the earlier result (22). The second one is by taking $`c_1=\omega `$. We get a string state with vanishing spin in $`AdS_3`$. At this point the energy of the string depends only on $`\omega `$ in the expected way.

$$E=\frac{R^2\omega }{\alpha ^{}}.$$
(51)
The last interesting limit is that of “long” strings, which corresponds to $`ϵ=n_\omega ^24c_1^20`$. In this limit we get

$$E=S+\frac{3}{8}\frac{R^2n_\omega }{\alpha ^{}}+\frac{1}{2}\frac{R^2\omega ^2}{\alpha ^{}n_\omega }+𝒪\left(\frac{R^4n_\omega ^2}{\alpha ^2S}\right).$$
(52)
Again a leading linear behavior followed by a constant correction.

## 5 Discussion

In this paper we analyzed spinning strings in $`AdS_3\times S^3\times `$ with NS-NS 2-form background. We saw that the “planetoid” spinning string solution of $`AdS_5`$ is not a solution in $`AdS_3`$ because of the NS-NS 2-form. According to the AdS/CFT duality string theory on $`AdS_3\times S^3\times `$ is dual to a superconformal field theory on a cylinder, which is the boundary of $`AdS_3`$ in global coordinates. In fact string theory on this background can be exactly solved in terms of the $`SL(2,R)`$ WZW model and the dual (space-time) conformal field theory can be constructed. There is an exact correspondence between the bulk string states and the boundary operators. We denote by $`_n`$ the Virasoro operators of the boundary superconformal theory, and by $`𝒥^3`$ the generator of $`U(1)SU(2)`$ subgroup of the $`(4,4)`$ superconformal algebra. These are not to be confused with $`L_0`$ and $`J^3`$ of the bulk WZW model. The relation to the bulk parameters $`E`$, $`S`$ and $`\omega `$ is

$$E=_0+\overline{}_0,S=_0\overline{}_0,𝒥^3=𝒥^3=\omega .$$
(53)
Using the known relation between the space-times energy in $`AdS_3`$ and the eigenvalues of $`J_0^3`$ and $`\overline{J}_0^3`$ from the WZW model we get that $`_0=J_0^3`$ and $`\overline{}_0=\overline{J}_0^3`$. Thus, for a string state with a given $`(m,\overline{m})`$ (32) we know the exact space-time energy $`E=m+\overline{m}`$ and spin $`S=m\overline{m}`$. The classical string solutions that we found also give the information about the general semi-classical relation between the two, $`E(S)`$. We saw that the leading behavior of the relation is the same as in $`AdS_5`$, but the anomalous correction is constant rather than logarithmic.

In comparison the S-dual background has R-R charge. The conformal theory in this case can be thought of the IR fixed point of a $`(1+1)`$-dimensional gauge theory on the D1-D5 system. A spinning fundamental string in this background is of the same, “planetoid”, form as the GKP string, and is likely to be dual to a similar operator on the conformal theory side. In this case the relation between the energy and spin of the string exhibits the same $`\mathrm{ln}S`$ behavior in the “long” string limit. We saw that the conformal field theory dual to the $`AdS_3`$ NS-NS background is quite different in this respect.

Acknowledgments. We would like to thank A. Giveon and M. Karliner for a valuable discussion. The work of AL was supported in part by NSF grant-0071512. The work of YO is supported in part by the US-Israel Binational Science Foundation.


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# A Concerted Variational Strategy for Investigating Rare Events

## I Overview

In many of the complex systems that are encountered in physics, chemistry and biology, the potential energy surface exhibits deep minima separated by large barriers. In such cases the dynamics is characterized by long periods in which the system stays in one minimum, followed by a jump of very short duration into another minimum. These transitions from minimum to minimum are rare but crucial since they reflect important changes in the system, such as chemical reactions or conformational modifications of molecules in solution. The time interval between these rare but important events can easily exceed the limit of molecular dynamics (MD) simulations, since it depends exponentially on the barrier height. In the case of a smooth potential energy surface (PES) transition state theory tst  can be used and a variety of methods have been devised to locate the PES saddle points dimer . However, in a complex system the PES is rough and exhibits a very large number of saddle points, thus calling into question the very notion of transition state tst ; bolhuis . Given the relevance of this problem, several ways of studying the PES in complex systems have been proposed flooding ; voter1 ; voter2 ; voter3 ; puddle . These methods are based on the idea of accelerating a traditional MD through modification of the PES in uninteresting regions, through a suitable rescaling of temperatures, or via an increase of atomic masses in hydrogen-rich systems berendsen .

A different approach has been proposed by Pratt pratt . Here the idea is to sample the ensemble of paths that connect one minimum with another. This idea has been developed into a powerful scheme by Chandler and collaborators chandler . The resulting transition path sampling (TPS) method has shown great promise in the study of rare events chand1 ; dellago ; bolhuis .

In this approach a dynamical path that connects two minima is determined. Starting from this initial path a sound statistical mechanics path sampling procedure is put into place that allows transition states to be determined. The procedure for finding the initial path is, however, far from simple and a variety of tricks chand1 ; dellago  have been used to this end.

Motivated by these considerations, we develop here a procedure that is capable of obtaining a realistic dynamical path once the initial and final positions are given. This is at variance with other path-based methods which aim at locating the TS or finding the minimal energy path jons . We expect two benefits from our approach: one is to find reaction mechanisms in an unbiased way, the other to extract appropriate reaction coordinates in a complex system. The basis of our approach is the variational principles of classical mechanics. In particular, the Hamilton principle states that every classical trajectory that starts from a configuration $`𝒒_A`$ and ends in $`𝒒_B`$ after a time $`\tau `$ renders the action (which we call $`S_H`$) stationary. From this principle, in fact, Lagrange equations of motion can be derived landau ; goldstein . It has been shown that only for small $`\tau `$ or in the trivial case of a free particle is the stationary point a minimum librodilevi .

This poses serious problems in numerical applications of the principle. In fact, algorithms for locating saddle points are either computationally very demanding or have a very small radius of convergence. For instance, Cho, Doll and Freeman doll , and Elber et al. elber ; elbernew  have proposed a method based on the minimization of the squared norm of the gradient of the action. However, this approach to saddle points is numerically challenging, since it amounts to worsening the condition number of the problem, and it requires the evaluation of second order derivatives.

Another important variational principle that does not require a priori knowledge of $`\tau `$ is the Maupertuis principle. In this principle the energy is preassigned and an action is defined that is stationary relative to the geometrical trajectory. This is complemented by a relation between the geometrical trajectory and the time elapsed, which allows $`\tau `$ to be determined.

Our strategy for finding transition paths is the following. We estimate a reasonable value of $`\tau `$ and start from the Hamilton principle. The saddle point problem is circumvented by adding a penalty function which imposes energy conservation. The resulting trajectory is then used as an input for the Maupertuis principle and a new and improved value of $`\tau `$ is extracted. With this new value of $`\tau `$ one can go back to the Hamilton principle and repeat the procedure until convergence. The resulting trajectories are extremely accurate, so much so that one lands in a region where a quadratic expansion of $`S_H`$ is valid, and numerical methods can be applied to the unmodified Hamilton action in order to find the saddle point saad .

This paper is organized as follows: in section I we introduce our method based on the Hamilton and Maupertuis principles; in sections II and III we describe in detail the computational algorithms we use; in section IV we present a working example: the application to alanine dipeptide; finally, section V is devoted to our conclusions.

## II Hamilton principle and Maupertuis principle

In a previous paper noiprl , we introduced an action-based optimization procedure, relying on the well-known Hamilton principle. This principle can be stated as follows. Let us consider a classical system with $`3N`$ degrees of freedom, characterized by its Lagrangean $`L(𝒒,\dot{𝒒})=TV`$, where $`T`$ and $`V`$ are the kinetic and potential energy respectively. If the multidimensional Lagrangean coordinates $`𝒒(t)`$ are fixed to have the values $`𝒒(0)=𝒒_A`$ and $`𝒒(\tau )=𝒒_B`$ at the initial and final time $`0`$ and $`\tau `$, then the dynamical path can be obtained by making stationary the action

$$S_H=_0^\tau L(𝒒,\dot{𝒒},t)dt$$
(1)
for all the variations that keep the extrema values $`𝒒_A`$ and $`𝒒_B`$ fixed. Indeed, Lagrange’s equations of motion are derived directly from (1). The stationarity does not guarantee that $`S_H`$ is either a minimum or a maximum. On the contrary: only for sufficiently low values of $`\tau `$ is the stationary point of $`S_H`$ a minimum librodilevi , and Jacobi jacobi  has shown that it can never be a maximum; in fact the most common occurrence is a saddle point. We now consider a dynamical path $`𝒒(t)`$ obtained by integration of Lagrange’s equations. According to Hamilton’s principle the $`S_H`$ is stationary and we can consider the behavior of the Hessian $`\delta ^2S`$ as a function of $`t`$. As discussed above, for small $`t`$ the $`S_H`$ is a minimum and therefore the Hessian has all positive eigenvalues. As the system evolves this character is lost and the time at which the first zero eigenvalue of the Hessian sets in defines the conjugate point. It can be proved that, once $`𝒒(t)`$ has passed through this point, the trajectory is no longer a minimum; for larger $`t`$, new positive eigenvalues change sign. In the harmonic oscillator, for example, a new conjugate point occurs at each half period of oscillation. Only if the system has a sufficiently small number of conjugate points will the number of negative eigenvalues be much smaller than the dimension of the space, and these directions could be individuated and cured, as shown in gillilan . This is not the case for trajectories of interest, as we will show in detail in a forthcoming paper tobepub .

If the system is conservative the total energy $`E`$ is a constant of motion. In such a case, Maupertuis has derived a variational principle in which the time does not appear explicitly (historically, the so-called least action principle of Maupertuis came before Hamilton’s principle). If we write the geometrical trajectory in the parametric form $`𝒒(s)`$, where $`𝒒(0)=𝒒_A`$ and $`𝒒(\sigma )=𝒒_B`$, the Maupertuis action for a system of $`N`$ particles, with $`3N`$ degrees of freedom of mass $`m_i`$, in the so-called Jacobi’s form, reads:

$$S_M=_0^\sigma ds\sqrt{2(EV)}\sqrt{\left(\underset{i=1}{\overset{3N}{}}m_i\frac{\mathrm{d}q_i}{\mathrm{d}s}\frac{\mathrm{d}q_i}{\mathrm{d}s}\right)},$$
(2)
and $`S_M`$ is made stationary. In (2) the total time $`\tau `$ can be calculated as

$$\tau =_0^\sigma ds\sqrt{\frac{_{i=1}^{3N}m_i\frac{\mathrm{d}q_i}{\mathrm{d}s}\frac{\mathrm{d}q_i}{\mathrm{d}s}}{2(EV)}}.$$
(3)
$`S_M`$ is plagued by the same problem as $`S_H`$ since its Hessian does not have a definite character; furthermore $`(EV)`$ is not positive definite, which can cause problems in the search for a stationary state. In spite of these difficulties, we will show later how to use this principle to obtain realistic paths.

### II.1 Inverted potential and second order methods

The occurrence of conjugate points during the time evolution of a system represents an obstacle to the development of efficient optimization algorithms. Almost 20 years ago Gillilan and Wilson gillilan  (GW) discussed how to overcome this problem in the search for dynamical paths. First of all, GW introduced a discretized Hamilton principle (1), with the integral substituted by a sum, and the velocities defined by:

$$\stackrel{~}{\dot{𝒒}}(l)=\frac{𝒒^{(l+1)}𝒒^{(l)}}{\mathrm{\Delta }},$$
(4)
so that the discretized action $`\stackrel{~}{S_H}`$ reads

$$\stackrel{~}{S_H}:=\mathrm{\Delta }\underset{l=1}{\overset{P1}{}}\left(\frac{1}{2}m\left(\frac{𝒒^{(l+1)}𝒒^{(l)}}{\mathrm{\Delta }}\right)^2V\left(𝒒^{(l)}\right)\right).$$
(5)
Applying the condition of stationarity to the function (5) one obtains a set of discrete equations of motion, corresponding to the well-known Verlet algorithm:

$$𝒒^{(l+1)}=2𝒒^{(l)}𝒒^{(l1)}\frac{\mathrm{\Delta }^2}{m}V^{}\left(𝒒^{(l)}\right).$$
(6)
GW pointed out that the problem defined by $`\stackrel{~}{S_H}`$ is isomorphic to that of a polymer on a surface. The points along the path are the beads of the polymer and the kinetic energy term provides the harmonic force that holds the polymer together. Eq. (6) expresses the equilibrium between the harmonic forces and the forces coming from the surface. In this isomorphism the saddle point nature of the stationary point is reflected in the unstable equilibrium between the elastic force and the derivative of the potential $`V^{}\left(𝒒^{(l)}\right)`$. Changing the sign of $`V`$ leads instead to a stable situation and $`\stackrel{~}{S_H}`$ has a minimum. By changing the sign of $`V(𝒒)`$ one recovers the elastic band method.

Several methods for finding transition states and reaction paths elber ; jons  have been developed on the basis of this property. Continuing with the polymer analogy, these methods often fail to keep the beads evenly spaced along the path; in particular, a consequence of this fact is that the polymer does not pass exactly through the transition state, but overestimates the saddle point energy by cutting the PES (“corner cutting”) around the saddle point.

From a more formal point of view one can observe the correspondence between the inverted potential path and the instanton semiclassical theory. On this basis one can describe corner cutting as a manifestation of quantum tunneling wkb . If one needs to locate the transition state, this effect is undesired and the nudged elastic band method has been devised to correct for it jons .

A standard method to search for a stationary point is to look for the minimum of the sum of the squares of the derivatives. When applied to our case, the object function $`S_{OM}`$ to be minimized is:

$$S_{OM}:=\underset{l,i}{}\left(\frac{\stackrel{~}{S}_H}{q_i^{(l)}}\right)^2=\underset{l}{}\left(q_i^{(l+1)}2q_i^{(l)}+q_i^{(l1)}+\frac{\mathrm{\Delta }^2}{m}V^{}\left(q_i^{(l)}\right)\right)^2,$$
(7)
which becomes a minimum when $`\stackrel{~}{S}_H`$ is stationary. Interestingly enough this action coincides with the discretized version of the Onsager-Machlup action (OM-action) introduced in doll ; elber  from a totally different point of view. Minimizing this action requires the computation of the second derivatives of the potential energy, which can be rather demanding and even prohibitive for ab-initio simulations. Furthermore, since the effective condition number of the problem is squared, obtaining accurate solutions is difficult and the resulting trajectories exhibit poor energy conservation noiprl . However, since $`S_{OM}`$ measures the deviation of the trajectory from a Verlet one, we shall use its value to assess the quality of a path.

### II.2 Our method

A consequence of the Hamilton principle is energy conservation along the path (for systems where the Hamiltonian does not depend explicitly on time). In a discretized path that obeys (6) at each time step, energy conservation is no longer exact (and becomes worse and worse as $`\mathrm{\Delta }`$ is increased), but will fluctuate about an average value with a certain variance. In a first approximation, this effect can be produced by adding to the original action a potential that keeps the energy oscillating around an equilibrium value with a given force constant. We decided therefore to introduce and minimize the following modified action $`S_\mathrm{\Theta }`$ noiprl :

$$S_\mathrm{\Theta }=\gamma _0^\tau L(𝒒,\dot{𝒒},t)dt+\mu _0^\tau (T+VE)^2dt,$$
(8)
where only the ratio between $`\mu `$ and $`\gamma `$ matters, and $`\gamma `$ can be positive or negative. In the following we restrict the choice to the two values $`\gamma =\pm 1`$. The latter term ensures the conservation of energy. In the non-discrete case, the second integral is exactly zero for physical paths, whereas it will be small and positive if the integral is discretized. Imposing energy conservation, although redundant, has the advantage of driving the minimization algorithm toward a reasonable zone of the path space in a natural manner. The value of $`E`$ in (8) can be also used as a parameter in the first stages of minimization, in order to guide the system toward a value of total energy compatible with the total time $`\tau `$. Within this scheme it is also possible to implement constraints involving other conserved quantities like total linear momentum and angular momentum; in this paper we will refer solely to energy conservation.

Czerminsky and Elber czerm  have already noted in passing that imposing energy conservation through a particular choice of parameters in their method could be useful but have not subsequently used this remark. Here instead energy conservation plays a major role and it is the crucial ingredient for arriving at correct dynamical trajectories in an efficient and numerically stable way.

From the mathematical point of view, the consequence of the second term in (8) is that the new functional has a minimum for positive values of $`\mu >\mu ^{}`$. We have demonstrated this property empirically in ref. noiprl  for simple cases. Moreover, apart from the condition $`\mu >\mu ^{}`$, the value of $`\mu `$ is not critical for the location of the solution; this behavior has also been observed in more complicated systems.

A solution obtained from the minimization of (8) will in general differ from the solution of the Hamilton principle. In other words, one has to refer to quality factors such as the Onsager-Machlup action $`S_{OM}`$ in order to judge whether the solutions are dynamically sound.

In the following, we will define:

* $`S_H`$-path as a solution of the original variational problem (1) in the continuum limit;
* $`V_\mathrm{\Delta }`$-path as a path obtained by integration of Verlet equations of motion, obtained from a discretized Hamilton principle. For a small enough $`\mathrm{\Delta }`$, a $`V_\mathrm{\Delta }`$-path can be considered a faithful sampling of a continuous $`S_H`$-path;
* $`\mathrm{\Theta }`$-path as a solution of minimization of the functional $`S_\mathrm{\Theta }`$.

The total time of the path can be estimated using physical or chemical considerations. However, this initial guess can be further refined by an alternate use of $`S_\mathrm{\Theta }`$ and $`S_M`$. A similar, but more expensive approach (since it requires the second derivatives of the energy) has been applied recently by Elber et al. to the computation of trajectories elbernew  with very large time steps. Our procedure is instead as follows.

* First, we fix points $`𝒒_A`$ and $`𝒒_B`$ in configuration space and calculate $`V(𝒒_A)`$ and $`V(𝒒_B)`$. They do not need to be two exact minima of the potential: two points in the basin of attraction of the two states $`A`$ and $`B`$ are sufficient in this context. A good procedure is to sample these points from traditional MD simulations performed in the basins of $`A`$ and $`B`$.
* We need an initial guess for the path. To start from the linear path connecting $`𝒒_A`$ and $`𝒒_B`$ is the simplest choice. From this linear interpolation, we can easily obtain a rough approximation of a minimum energy path either by inverting the sign of $`V`$ in (5) and minimizing that functional, or by minimizing $`S_\mathrm{\Theta }`$ with $`\tau `$ set to a computationally convenient value, and a conserved energy $`E_{low}<V_A`$. The minimum energy path (although not dynamical) gives a crude estimate of the barrier. This allows us to set a first choice for $`E`$, the total energy along the path, slightly above the barrier.
* A first value for the total time $`\tau `$ can then be obtained from (3) applied to the minimum energy path treated as a geometric trajectory. Through this equation, we obtain a non-uniform time distribution of the intervals along the path.
* We map the set of geometric intervals on this $`S_M`$ trajectory onto a set of time intervals on the $`\mathrm{\Theta }`$-path, and we redistribute the points of the path on an even grid.
* With the $`\tau `$ obtained at the previous iteration, we use $`S_\mathrm{\Theta }`$ full minimization (possibly preceded by a slight randomization of the previous path) and find a local minimum.
* This solution is used as starting point for a few steps of $`S_M`$ partial minimization. The path will be modified and $`\tau `$ will be slightly corrected. Partial minimization can be successfully replaced by a few cycles of the conjugate residual algorithm for finding undefined stationary points described later in this paper.
* The procedure is repeated until a lower threshold for a quality factor of the path (such as $`S_{OM}`$) is reached. During the iterative scheme the value of $`E`$ can be adjusted automatically, treating it as a slow degree of freedom during the minimization of $`S_\mathrm{\Theta }`$. The value of $`\tau `$ will change accordingly during the $`S_M`$ phase of the optimization.

The quality of the paths is very high and for many purposes the calculation can be stopped here. However, we shall show in the following that the quality can be further improved and that the exact variational solution of the discretized Hamilton’s principle can be obtained, that is, a $`V_\mathrm{\Delta }`$-path can be calculated.

### II.3 Fourier components and integration

The paths can be described numerically in various ways. The simplest one is to use the discretization used in eq. (5). In most of the applications we have instead used a Fourier expansion. Following Cho et al.doll , we write the trajectory as:

$$𝒒(t)=𝒒_A+\frac{(𝒒_B𝒒_A)t}{\tau }+\underset{n=1}{\overset{P1}{}}𝒂^{(n)}\mathrm{sin}(\frac{n\pi t}{\tau }).$$
(9)
In such a way we implicitly take into account the boundary condition $`𝒒(0)=𝒒_A`$ and $`𝒒(\tau )=𝒒_B`$. The advantage of this choice is that one can start with few components, thus obtaining smooth trajectories which represent a good initial guess and avoiding local spikes in the coordinates which lead to unreasonable values of the kinetic energy. Since in this representation the positions are defined at any $`t`$, the velocities can be exactly calculated as:

$$\stackrel{~}{\dot{𝒒}}^{(l)}=\frac{𝒒_B𝒒_A}{\tau }+\underset{n=1}{\overset{P}{}}\frac{\pi n}{\tau }𝒂^{(n)}\mathrm{cos}\frac{\pi l\mathrm{\Delta }n}{\tau }.$$
(10)
With this choice, even if the path is discretized, particle velocities are defined at every point of the trajectory. Although (9) defines the trajectories in a continuum fashion, the numerical evaluation of the integral that defines $`\stackrel{~}{S_\mathrm{\Theta }}`$ requires the use of a discrete mesh. In principle the action integral does not need to be evaluated on a $`P`$ point mesh, but this seems the natural choice, since it is compatible with the path representation. In this way we have only one convergence parameter, and the larger the value of $`P`$, the better the path description. With this choice one has:

$$\stackrel{~}{S}_\mathrm{\Theta }=\underset{i=0}{\overset{P}{}}w_i\mathrm{\Delta }\left(\gamma L(\{𝒒^{(i)}\},\{\dot{𝒒}^{(i)}\})+\mu (T^{(i)}+V^{(i)}E)^2\right),$$
(11)
where $`\mathrm{\Delta }=\frac{\tau }{P}`$ and the weights $`w_i`$ depend on the integration algorithm. For instance, using Simpson’s rule, which will be our default choice, $`w_0=1/2`$, $`w_i=1`$ for $`i=1\mathrm{}(P1)`$, and $`w_P=1/2`$.

## III Minimization and optimization algorithms. Refining the trajectory

Since $`\stackrel{~}{S}_\mathrm{\Theta }`$ can have several minima, in order to minimize our $`S_\mathrm{\Theta }`$ action we use not only a conjugate gradient (CG) algorithm, but also a simulated annealing (SA) procedure. In fact CG has the disadvantage of leading toward a nearest minimum; with a simulated annealing MD, we assign a fictitious mass to the Fourier components $`𝒂^{(n)}`$ and a “temperature” to the system, first evolving it at high temperature in order to better explore the parameter space, and then “cooling” it toward a minimum of the $`S_\mathrm{\Theta }`$. This minimum can subsequently be refined through the CG algorithm.

In any case, during the algorithm we have to calculate the derivatives of the action $`S_\mathrm{\Theta }`$ with respect to the Fourier components and set them to zero. We write here the explicit form for these equations:

$`{\displaystyle \frac{S_\mathrm{\Theta }}{a_i^{(n)}}}`$ $`=`$ $`\mathrm{\Delta }{\displaystyle \underset{l}{}}w_lm_i`$
$`({\displaystyle \frac{𝒒_B𝒒_A}{\tau }}+{\displaystyle \underset{m=1}{\overset{P}{}}}{\displaystyle \frac{\pi m}{\tau }}`$ $`𝒂^{(m)}`$ $`\mathrm{cos}{\displaystyle \frac{\pi l\mathrm{\Delta }m}{\tau }}){\displaystyle \frac{\pi n}{\tau }}\mathrm{cos}{\displaystyle \frac{\pi l\mathrm{\Delta }n}{\tau }}(1+2\mu (T^{(l)}+V^{(l)}E))+`$
$`F_i^{(l)}(\{𝒂^{(n)}\})`$ $`\mathrm{sin}`$ $`{\displaystyle \frac{\pi l\mathrm{\Delta }n}{\tau }}\left(12\mu \left(T^{(l)}+V^{(l)}E\right)\right)=0`$
$`(i=1\mathrm{}3N,n=1\mathrm{}P1),`$ (12)
where $`F_i^{(l)}`$ is the $`i`$-th component of the force on the ions at time slice $`l`$.

### III.1 Specific implementations of the algorithm

We have developed a computer program for performing the minimization of the functionals described in this paper. The program VERGILIUS is an interface connecting the evolution of the path to the calculation, at every time slice, and for every step of the optimization, of the potential energies $`V`$ and of the forces $`𝑭`$ requested by equations (III).

At present, VERGILIUS is interfaced to the plane wave MD code CPMD, a quantum chemistry code (GAUSSIAN 98 gaussian ), and to the biomolecular simulation package ORACorac .

The algorithm is naturally parallel, but since we adopt a Fourier representation, there are two additional communication phases among the nodes of a parallel machine performing a $`S_\mathrm{\Theta }`$-minimization: the distribution of the coordinates from the Fourier components and the building of the gradient. To make this phase efficient, we have adopted a fast Fourier transform (FFT) algorithm fftw , and the scaling of the overall computational scheme is very good.

### III.2 Quality factors for the solution. Fourier norm

Once a trajectory is obtained, the question of its accuracy arises. As already stated, if the time step is sufficiently small, the closeness of the trajectory to a Verlet trajectory is a good criterion: the lower the value of the OM-action, the better the trajectory. In this section we will briefly describe this criterion, possible problems arising from it, and some procedures for judging the physical soundness of the solution found.

Since we are optimizing or minimizing our action in Fourier space, another functional introduced by Cho, Doll and Freeman doll  can be more appropriate, namely the norm of the gradient of $`S_H`$ (that is, (III) with $`\mu =0`$) in Fourier space (F-norm):

$$\underset{i,n}{}\left(\frac{S_\mathrm{\Theta }}{a_i^{(n)}}\right)_{\mu =0}=\underset{i,n}{}(\mathrm{\Delta }\underset{l}{}w_lm_i\stackrel{~}{\dot{q}_i^{(l)}}\frac{\pi n}{\tau }\mathrm{cos}\frac{\pi l\mathrm{\Delta }n}{\tau }+F_i^{(l)}\mathrm{sin}\frac{\pi l\mathrm{\Delta }n}{\tau })^2.$$
(13)
Here $`i`$ is the particle component index (ranging from 1 to $`3N`$) and $`l`$ is the time slice index (ranging from 1 to $`P1`$). Due to the definition of the velocities, this norm is not exactly zero for a $`V_\mathrm{\Delta }`$-trajectory. We have verified, however, that there is a one-to-one correspondence between F-norm and OM-action, such that a low value of the F-norm always corresponds to a trajectory that is close to a $`V_\mathrm{\Delta }`$ path.

### III.3 Refining: how to go from a $`\mathrm{\Theta }`$-path to a $`V_\mathrm{\Delta }`$-path. Conjugate residual method

Once a $`\mathrm{\Theta }`$-path is obtained (possibly improved through the $`S_\mathrm{\Theta }`$-$`S_M`$ iterative scheme) and a reasonably low value for the OM-action found, we can try to reach a stationary point of the original variational problem. Having kept the discretization time step sufficiently small, that is, comparable with the fastest intrinsic vibrations of the system, we can be confident that the $`V_\mathrm{\Delta }`$-path we are aiming at is a good representation of a $`S_H`$-path.

For finding the saddle point of $`S_H`$, we use an algorithm described in ref. saad , namely the Conjugate Residual (CR) method, which is very similar in spirit to the CG, but is not limited to solving positive definite linear systems. This algorithm is most efficient for sparse systems. The choice of a suitable parameter space is therefore crucial; whereas for a $`S_\mathrm{\Theta }`$ minimization a Fourier component representation has many advantages, we found that once the optimization procedure is sufficiently close to a $`V_\mathrm{\Delta }`$-path, returning to Cartesian coordinates with velocities defined as finite differences can be wise, since the Hessian of (8) is naturally sparse in this representation. We therefore adopt for this refining phase the representation in Cartesian components $`\{𝒒\}`$.

We assume that we are close to the stationary point and expand the action $`S_H`$ around the position $`\{𝒒^0\}`$:

$$\stackrel{~}{S}_H(𝒒)\stackrel{~}{S}_H(𝒒^0)+\underset{j}{}(q_jq_j^0)\frac{\stackrel{~}{S}_H}{q_j}|_{𝒒^0}+\frac{1}{2}\underset{h,k}{}(q_hq_h^0)\frac{^2\stackrel{~}{S}_H}{q_hq_k}|_{𝒒^0}(q_kq_k^0).$$
(14)
The condition of zero gradient leads to the linear system

$$\widehat{A}𝒙=𝒃,$$
(15)
where

$$A_{ij}:=\frac{^2\stackrel{~}{S}_H}{q_iq_j}|_{𝒒^0};b_j:=\frac{\stackrel{~}{S}_H}{q_j}|_{𝒒^0};𝒙:=𝒒𝒒^0.$$
(16)
The algorithm scheme is, then, in pseudo-code saad :

Compute $`r_0:=bAx_0`$,$`p_0:=r_0`$

For $`j=0,1,\mathrm{},`$ until convergence Do:

$`\alpha _j:=(r_j,Ar_j)/(Ap_j,Ap_j)`$

$`x_{j+1}:=x_j+\alpha _jp_j`$

$`r_{j+1}:=r_j\alpha _jAp_j`$

$`\beta _j:=(r_{j+1},Ar_{j+1})/(r_j,Ar_j)`$

$`p_{j+1}:=r_{j+1}+\beta _jp_j`$

Compute $`Ap_{j+1}=Ar_{j+1}+\beta _jAp_j`$

EndDo

This algorithm is the counterpart of the conjugate gradient for non-positive definite matrices. The only matrix-vector product to be performed is the product $`Ar`$. The Hessian of $`S_H`$ (with the velocities defined as in (4)) is a matrix of linear dimension $`(P1)\times 3N`$ (with $`P`$ the number of time slices, and $`N`$ the number of particles), and has the following block diagonal form:

$$\begin{array}{c}A_{(ti,fi),(tj,fj)}=\frac{^2S_H}{q_{fi}^{(ti)}q_{fj}^{(tj)}}=\hfill \\ \hfill \left(\begin{array}{cccccc}\mathrm{\Delta }(w_{t1}H_{t1}+w_{t1}\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I)& \mathrm{\Delta }w_{t1}\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I& 0& 0& 0& 0\\ \mathrm{\Delta }w_{t1}\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I& \mathrm{\Delta }(w_{t2}H_{t2}+(w_{t1}+w_{t2})\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I)& \mathrm{\Delta }w_{t2}\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I& 0& 0& 0\\ 0& 4& 0\\ 0& 4& 0\\ 0& 0& \mathrm{}& 0& \mathrm{\Delta }w_{tP1}\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I& \mathrm{\Delta }(w_{tP}H_{tP}+(w_{tP1}+w_{tP})\frac{\stackrel{}{m}}{\mathrm{\Delta }^2}I).\end{array}\right)\end{array}$$
(17)
Here $`ti,tj`$ are time slice indexes, $`fi,fj`$ are Cartesian components indexes, $`H_{ti}`$ is the Hessian of the potential at the time slice $`ti`$ and a $`3N\times 3N`$ matrix; $`\stackrel{}{m}`$ is the vector of the masses and $`w_i`$ are the weights for discrete integration. Despite the sparse nature of this matrix, the computation of the matrix blocks is demanding. We chose therefore to calculate this product using a first order expansion:

$$(\widehat{A}𝒒)_i=\underset{j}{}\frac{^2S_H}{q_iq_j}|_𝒒r_j\frac{1}{2\lambda }\left(\frac{S_H}{q_i}|_{𝒒+\lambda 𝒒}\frac{S_H}{q_i}|_{𝒒\lambda 𝒒}\right),$$
(18)
with $`\lambda `$ small. With this approximation, the algorithm remains sufficiently efficient if the solution is not too far from the starting point. Once convergence is reached, a new quadratic expansion of $`S_H`$ can be performed and the procedure is iterated until a desired value of the OM-action is found.

A good preconditioning of $`A`$ is desirable in order to accelerate convergence. We found a good compromise between computational cost and efficiency using so-called “diagonal preconditioning”, which amounts to modifying the original system $`\widehat{A}𝒙=𝒃`$ into the system $`\widehat{M}^1𝒙=\widehat{M}^1\widehat{A}𝒃`$, with the aim of reducing the condition number $`\lambda _{\mathrm{max}}/\lambda _{\mathrm{min}}`$ of the matrix $`\widehat{A}`$, and $`\widehat{M}`$ defined as

$$M_{hk}:=\{\begin{array}{cc}A_{hk}& h=k\\ 0& hk\end{array}.$$
(19)
A convenient way to parallelize the calculation is for instance to assign a time slice to each node. Then the diagonal terms of the Hessian can be calculated exactly using eq. (18) by substituting $`𝒒`$ with a set of $`3N`$ vectors $`𝒒^{(l)}`$ of dimension $`3N\times P1`$, with zeros everywhere but in $`P1`$ positions $`l+3N(k1),k=1\mathrm{}P1`$. For example, vector $`𝒒^{(3)}`$ has the form:

$$\left(\begin{array}{ccccccccc}0& 0& 1& (3N3)\mathrm{zeros}& 0& 0& 1& (3N3)\mathrm{zeros}& \mathrm{},\end{array}\right)$$
(20)
repeated $`P1`$ times. With this choice every parallel node will return the desired information about the diagonal part of $`\widehat{A}`$: the application of eq. 18 to the set of vectors $`𝒒^{(l)}`$ leads to a set of vectors $`G^{(l)}`$, from which the known off-diagonal term due to kinetic energy must be subtracted. At this point the desired matrix $`M_{hk}`$ is formed, and the preconditioned algorithm can be applied.

## IV A working example: alanine dipeptide

The test system we will use in this section is a model of alanine dipeptide, a small peptide made of 22 atoms. The PES of this molecule in vacuum shows two main minima: an extended configuration, and an axial configuration bolhuis . The barrier in vacuum is about 7 kcal/mol. The conformational change from an equatorial state to an axial state has been studied thoroughly bolhuis ; apostolakis , in particular with a view to estimating free energies both in the vacuum and in solution. As an example, we will adopt here the united atoms (UA) scheme. In this model, only two hydrogens are treated explicitly, whereas the others are contracted into superparticles with proper mass and charges, according to the OPLS-AMBER scheme opls ; amber . The resulting UA molecule is made of 12 atoms. We thus have (36-5) independent degrees of freedom.

The scope of this section is to show how a $`\mathrm{\Theta }`$-path is obtained and how the $`S_M`$ can be used for refining the path. The quality of the trajectory obtained is confirmed by the fact that CR algorithm easily reaches a $`V_\mathrm{\Delta }`$-path using the refined $`\mathrm{\Theta }`$-path as a trial trajectory.

In order to obtain a realistic path, we used exactly the iterative scheme described in Section II. We started from a linear interpolation between the two minima. We alternated $`S_\mathrm{\Theta }`$-action minimization (with $`\gamma =1`$ and $`\mu =25000`$) and partial $`S_M`$-action minimization (using both simulated annealing and conjugate gradient algorithms) in order to obtain a dynamical path passing through the barrier.

The results are shown in Fig. 1, where we plot the value of the OM-action as a function of the iteration steps. The $`S_M`$-action refinement allows the value of the quality factor to be reduced by one order of magnitude.

The potential and total energy profiles for this Maupertuis-improved $`\mathrm{\Theta }`$-path are shown in Fig. 2. The total time has been reduced from $`\tau =2\mathrm{ps}`$ to $`\tau =1.59\mathrm{ps}`$.

### IV.1 Refinement

At this point, we are confident of being sufficiently close to a $`S_H`$-path to apply the CR method and find the stationary path of Hamilton action.

We take the solution of the combined $`S_\mathrm{\Theta }`$-$`S_M`$ strategy (a $`\mathrm{\Theta }`$-path with $`\mathrm{\Delta }=1.9`$ fs and $`P=800`$) and use it as an input for our CR algorithm.

The algorithm allows a $`V_\mathrm{\Delta }`$-path to be obtained with a value for the OM-action as low as $`0.5\times 10^6`$, $`10^4`$ times smaller than the initial value for the $`\mathrm{\Theta }`$-path. The resulting solution can be considered as a true dynamical trajectory, since $`\mathrm{\Delta }`$ is small with respect to the fastest oscillation period in this system. The $`\mathrm{\Theta }`$-path and the “true” path will diverge increasingly in the minimum region of the PES, where the trajectories are chaotic. This reflects a fundamental property of reactive trajectories, which exhibit chaotic behavior in the stable basins and regularities in the transition region if the energy gap above the saddle is not too large giappo . In terms of our algorithm the chaotic behavior can be explained as follows: near a potential energy minimum the forces (and the accelerations) are very small, and a small error in the acceleration can cause a change of sign, leading to an incorrect curvature and a dramatic deviation of the approximate trajectory from the true one.

To give a visual measure of the difference between the two trajectories, we plot them on a $`(\varphi \psi )`$ PES, where $`\psi `$ and $`\varphi `$ are the two soft dihedral angles of this molecule, as defined in ref. bolhuis . It can be seen in Fig. 3 that the two paths pass through the same transition state, and are also very similar in the two basins.

The Euclidean distance between the two trajectories $`\{𝒓\mathrm{𝟏}\}`$ and $`\{𝒓\mathrm{𝟐}\}`$, defined as

$$D=\frac{1}{(P1)N}\underset{l=1}{\overset{P1}{}}\sqrt{\underset{i=1}{\overset{3N}{}}(r1_i^{(l)}r2_i^{(l)})^2},$$
(21)
is in this case equal to $`1.15\mathrm{\AA }`$/atom/slice.

Let us now look for a $`V_\mathrm{\Delta }`$-path with $`\mathrm{\Delta }`$ much smaller than that used up to now. Such a path can be useful, since in traditional MD the instability threshold for an integration algorithm (like Verlet) is well below that for a variational algorithm with two boundaries. Where a single transition state is present along the path we can proceed as follows. We consider our $`V_\mathrm{\Delta }`$ path obtained with the CR, and a small portion around the transition state. Through interpolation, this small portion of the path is refined and $`\mathrm{\Delta }`$ is reduced; CR is then used to find the stationary point of this short trajectory. At this point we consider two adjacent points in the discrete path. Forward and backward integration using the Verlet algorithm, with these points as initial conditions, lead to a reactive trajectory with a very small time step. The energy conservation will be of the same quality as in the original $`\mathrm{\Theta }`$-path.

Concerning the choice of the parameters in (8), we observed that the choice of $`\gamma =1`$ leads to more realistic trajectories. We will explain this fact in a forthcoming paper tobepub . The value of $`\mu `$ must instead be tuned in order to render the OM-action as small as possible. Since there is a wide range of values of $`\mu `$ (several orders of magnitude) where this quality factor does not change appreciably, tuning is not difficult.

## V Conclusions and perspectives

In conclusion, we have built a complete strategy for obtaining reaction paths close to solutions of the variational problem of classical mechanics. We have presented an iterative procedure based on Maupertuis and Hamilton’s principle; as a result, paths are found that are sufficiently close to dynamical trajectories to allow a local projection algorithm like the conjugate residual method to be applied for extracting the “correct” trajectory from the $`\mathrm{\Theta }`$-path; this procedure is promising also for larger systems.

The next step in our research will be to pass to phase space, where canonical momenta and coordinates have to be considered as independent variables. Discretization of the Hamilton principle in phase space and application of Euler equations to the resulting functional leads to the velocity Verlet algorithm of molecular dynamics. Moreover, although the number of variables is double because of the introduction of canonical momenta, the kinematic conditions (first equation of Hamilton) connecting the momenta to the particle velocities can be fruitfully used as further quadratic constraints, leading to another interesting optimization problem.

We wish to thank D. Aktah, A. C. Levi, A. Gusev and A. Laio for fruitful discussions.


text:
# The Garden of Quantum Spheres

## 0. Introduction.

Recently, examples of quantum spheres cropped in abundance in the literature. The goal of this note is to aid the book-keeping of these newly emerged species by systematically comparing their basic properties.

As is customary in noncommutative geometry, these quantum spaces are described and studied in terms of certain noncommutative algebras, generalizing the usual correspondence between spaces and function algebras. Here I am concerned mainly with ‘deformations’ of the $``$-algebra of polynomials on the sphere $`S^n`$ and their enveloping $`C^{}`$-algebras. The $``$-algebras are usually given in terms of generators and relations. Some of these relations can be regarded as deformations of the commutation relations and some as deformations of the sphere relation $`_j^{n+1}x_j^2=1`$. The classical spheres are often particular members of the family, or ‘limit’ cases. Here, by the dimension of such a quantum sphere I understand just the number $`n`$.

In this note the examples in lowest dimensions (one, two and three) are listed (in alphabetic order), which appeared in the literature known to the author, without pretending to be complete or exhaustive. Most of them have a $`C^{}`$-algebraic version and often the deformation forms a continuous field of $`C^{}`$-algebras. The smooth structure is described only in a few cases. Trying to uniformize the notation somewhat I mention some of their properties such as classical subspaces, ($`C^{}`$-algebraic) K-groups and other remarks.

It turns out that among basic building blocks of quantum spheres are noncommutative tori and discs. The $`C^{}`$-algebra of the noncommutative torus $`T_\theta `$, $`0\theta <1`$, is generated by two unitaries $`U,V`$ with the relation $`UV=e^{2\pi i\theta }VU`$ . The $`C^{}`$-algebra of a quantum disc $`D_{\mu ,q}`$, $`0\mu 1`$, $`0<q1`$, is generated by $`z`$ with the relation $`qzz^{}z^{}z=q1+\mu (1zz^{})(1z^{}z)`$ . For $`0\mu <1q`$ and for $`q=1`$, $`0<\mu <1`$, they are known  (see also  and references therein) to be all isomorphic to the Toeplitz algebra $`𝒯`$ and, in turn, also to the $`C^{}`$-algebra generated by the raising (shift) operator $`e_je_{j+1}`$ on $`\mathrm{}^2()`$, .

In the sequel I denote the algebra unit as $`I`$ and the compact operators on a (infinite dimensional, separable) Hilbert space as $`𝒦`$.

## 1. Quantum circle.

### 1.1. Markov .

Generators$`A,B`$. Relations:

$$A=A^{},B=B^{},A^2+B^2=I.$$

Classical subset: $`S^1`$. K-groups: $`K_0=`$, $`K_1=0`$ . Remarks:

1. The universal (unital) $`C^{}`$-algebra for these relations can be represented as the algebra of all continuous $`2\times 2`$ matrix-valued functions on the rectangle $`[0,\pi /2]\times [0,\pi ]`$ satisfying certain boundary conditions.
2. The isomorphic universal unital $`C^{}`$-algebra of the quantum disc at $`q=1,\mu =0`$ (generated by $`z`$ with the relation $`zz^{}+z^{}z=2I`$) has been independently studied in .
3. Note that this example does not really fit to our list (of deformations). However at least it could be supplemented by a commutation relation, e.g. $`AB=qBA`$, with $`q=\pm 1`$. Then the case $`q=1`$ corresponds to the classical $`S^1`$ while in the case $`q=1`$ the $`C^{}`$-algebra is isomorphic to the universal $`C^{}`$-algebra of the free product of groups $`Z_2Z_2`$ with $`K_0=^3`$, $`K_1=0`$ and the classical subspace consisting of four points.

## 2. Quantum 2-spheres.

### 2.1. Bratteli, Elliott, Evans, Kishimoto .

Generators$`A,B`$. Parameter$`1<\lambda =\mathrm{cos}(2\pi \theta )<1`$, ($`0<\theta <1/2`$). Relations:

$`A=A^{}`$ , $`B=B^{},`$
$`BABA`$ $`=`$ $`\left(4\lambda ^21\right)ABAB2\lambda A^2B^2+8\lambda \left(1\lambda ^2\right)(A^2+B^2I),`$
$`A^2B+BA^2`$ $`=`$ $`2\lambda ABA+4(1\lambda ^2)B,`$
$`AB^2+B^2A`$ $`=`$ $`2\lambda BAB+4(1\lambda ^2)A.`$
Classical subset: $`\mathrm{}`$. K-groups: $`K_0=^6`$, $`K_1=0`$ . Remarks:

1. Has been introduced, via $`A=U+U^1,V+V^1`$, as a fixed point algebra of the ‘flip’ automorphism $`\sigma :UU^1,VV^1`$ of the noncommutative torus $`T_\theta `$.
2. Classically (for $`\theta =0`$) this is a ‘pillow’ (a smooth 2-sphere with four corners). After the deformation (for $`0<\theta <1/2`$) this geometry manifests in $`K_0=^6`$ (with four generators besides $`I`$ and the Bott projector).
3. For $`\lambda =1`$ ($`\theta =0`$) this $`C^{}`$-algebra indeed corresponds to the classical $`S^2`$ as it turns out that in this case either of the last two relations implies that $`AB=BA`$.
4. For irrational $`\theta `$ these $`C^{}`$-algebras are simple, approximately finite-dimensional and with a unique trace state.
5. A closely related (strongly Morita equivalent for $`\theta 1/2`$) is the crossproduct $`C^{}`$-algebra $`T_\theta >_\sigma _2`$, where the generator of $`_2`$ acts on the noncommutative torus $`T_\theta `$ by the ‘flip’ automorphism $`\sigma :UU^1,VV^1`$, cf. . It is generated by three unitaries $`U,V,W`$ with the relations $`VU=e^{2\pi i\theta }UV`$, $`WUW=U^{}`$, $`WVW=V^{}`$, $`W^2=I`$. For irrational $`\theta ,\theta ^{}`$ these $`C^{}`$-algebras are isomorphic iff $`\theta =\theta ^{}`$ or $`\theta =1\theta ^{}`$. For rational $`\theta =p/q,\theta ^{}=p^{}/q^{}`$, with $`p,p^{}`$ and also $`q,q^{}`$ relatively prime, they are isomorphic iff $`q=q^{}`$.
6. It admits other presentations  with three selfadjoint unitaries $`X,Y,Z`$ and the relation $`XYZ=e^{2\pi i\theta }ZYX`$, or with four selfadjoint unitaries $`X,Y,Z,T`$ and the relation $`XY=e^{\pi i\theta }TZ`$.

### 2.2. Calow, Matthes .

Generators$`A,B`$. Parameters$`0<p,q<1`$. Relations:

$`A`$ $`=`$ $`A^{},`$
$`B^{}BqBB^{}`$ $`=`$ $`(pq)A+Ip,`$
$`ABpBA`$ $`=`$ $`(1p)B`$
$`(IA)(BB^{}A)`$ $`=`$ $`0.`$
Classical subset: $`S^1`$. K-groups: $`K_0=^2`$, $`K_1=0`$ . Remarks:

1. Obtained (at the $``$-algebra level) by glueing the quantum disc $`D_{0,p}`$ with $`D_{0,q}`$.
2. Classically (for $`p=1=q`$) this $``$-algebra describes a closed cone with one vortex and one circular edge.
3. It is non $``$-isomorphic  with any of the Podleś quantum spheres. However, its universal $`C^{}`$-algebra is isomorphic to the $`C^{}`$-algebra of the generic ($`s>0`$) Podleś quantum sphere, and as such can be realized as the Cuntz-Krieger algebra of a certain graph or as a quantum double suspension of two points .

### 2.3. Gurevich, Leclercq, Saponov .

Generators$`A,B`$. Parameters$`h0`$, $`q>0`$. Relations:

$$A=A^{},qB^{}B+q^1BB^{}+q^2(q+q^1)A^2=q+q^1,$$

$$q^2ABBA=hB,BB^{}B^{}B=(1q^4)A^2+h(1+q^2)A.$$

Classical subset: $`S^2`$ for $`h=0,q=1`$; $`S^1`$ for $`h=0,q1`$; a point for $`\pm (q^41)/q=h0`$ and $`\mathrm{}`$ otherwise. Remarks:

1. I have set the (radius) parameter $`\alpha =1`$ in  by overall rescaling of the generators, which relate to those used in  as $`B=b`$ and $`A=g/(1+q^2)`$, and the parameters as $`h=q^1\mathrm{}`$ ($`q`$ is unchanged).
2. This example deforms the universal enveloping algebra of $`su(2)`$ with a constrained value of the quadratic Casimir element.
3. The $`C^{}`$-algebra completion is in general not possible but can be accomplished in particular cases.
4. The one-dimensional subfamily with $`h=0`$ coincides with the one parameter subfamily of equatorial quantum Podleś  spheres.
5. Another particular one-dimensional subfamily with $`q=1`$ coincides, using the variables $`Z=B/\sqrt{h^2+4}`$, $`H=A/\sqrt{h^2+4}`$ and $`\mu =h/\sqrt{h^2+4}`$ (when treated as a formal parameter) with the quantum 2-sphere of Omori, Maeda, Miyazaki, Yoshioka . Any member of this subfamily forms a basis of a quantum principal $`U(1)`$-bundle with a total space being a formal deformation of $`S^3`$ (with a noncentral formal parameter $`\mu `$), c.f. Section 4.

### 2.4. Natsume .

Generators$`A,B`$. Parameter$`t`$. Relations:

$$A=A^{},B^{}B+A^2=I,BB^{}+(tBB^{}+A)^2=I,BAAB=tBB^{}B.$$

Classical subset: two points for $`t0`$. K-groups: $`K_0=^2`$, $`K_1=0`$ .
Remarks:

1. Motivated by Poisson geometry.
2. For $`t[0,1/2[`$ the enveloping $`C^{}`$-algebras are of type I and are isomorphic  to certain extension of $`^2`$ by the crossproduct $`C^{}`$-algebra $`C_0(]1,1[)>_{\alpha _t}`$, or equivalently by $`𝒦C(S^1)`$ (the generator of $``$ acts by automorphism $`\alpha _t`$, given by a pull back of the homeomorphism $`xtx^2+xt`$, $`x]1,1[`$ , which is topologically conjugate to the translation by 1 on $``$) .
3. They form a continuous field of $`C^{}`$-algebras over $`[0,1/2[`$, which is trivial over $`]0,1/2[`$ (in particular they are all isomorphic for $`t]0,1/2[`$ ). They also constitute a strong deformation of $`C(S^2)`$ .

### 2.5. Podleś .

Generators$`A,B`$. Parameters$`0q<1`$, $`0s1`$. Relations:

$$A^{}=A,BA=q^2AB,$$

$$BB^{}=q^4A^2+(1s^2)q^2A+s^2I,B^{}B=A^2+(1s^2)A+s^2I.$$

Classical subset: a point if $`c=0`$; $`S^1`$ if $`c]0,\mathrm{}]`$. K-groups: $`K_0=^2`$, $`K_1=0`$ .
Remarks:

1. Discovered as homogeneous $`SU_q(2)`$-spaces.
2. In order to write the relations in a uniform way I parametrize the whole family as in  by the parameter $`0s1`$, related to the parameter $`0c\mathrm{}`$ in  by $`s=2\sqrt{c}/(1+\sqrt{1+4c})`$ (and $`c=(s^1s)^2`$). Also, I use the Podleś generators $`A,B`$ rescaled, iff $`0s<1`$ (i.e., $`0c<\mathrm{}`$), by $`1s^2`$.
3. Any memebers of this family describes a ‘round’ quantum sphere, in the sense that the Cartesian coordinates can be found i.e., three selfadjoint elements which generate the $``$-algebra, commute among themselves for $`q=1,s=0`$ and whose squares sum up to $`I`$.
4. The case $`s=0`$ (i.e., $`c=0`$) when the last two relations read $`BB^{}=q^2Aq^4A^2`$ and $`B^{}B=AA^2`$, is known as the standard Podleś sphere. It can be viewed as a quotient sphere $`SU_q(2)/U(1)`$ in the spirit of the Hopf fibration (c.f. Example 3.4). For all $`0q<1`$, the corresponding $`C^{}`$-algebras are isomorphic to the minimal unitization of the compacts $`𝒦`$.
5. For $`0<s1`$ (i.e., $`0<c\mathrm{}`$) the related $`C^{}`$-algebras are all isomorphic  to certain extension of $`C(S^1)`$ by $`𝒦𝒦`$, or extension of $`𝒯`$ by $`𝒦`$. They can also be described, at the $`C^{}`$-algebra level, as two quantum discs glued along their boundaries $`S^1`$ , see also ; as the Cuntz-Krieger algebra of a certain graph or as a quantum double suspension of two points .
6. The case $`s=1`$ (i.e. $`c=\mathrm{}`$) when the last two relations read $`BB^{}=q^4A^2+I`$ and $`B^{}B=A^2+I`$, is known as the equatorial Podleś sphere. It is easily seen to be $``$-isomorphic to the two dimensional Euclidean sphere, introduced in . As such, it admits a higher (even) dimensional generalization. Also, it contains the $``$-algebra of quantum disk, which can be geometrically interpreted as collapsing this quantum 2-sphere by the reflection with respect to the equatorial plane . Moreover, it is isomorphic to the quotient of the underlying $``$-algebra of Example 3.4. (with parameter $`q^2`$) by the relation $`b=b^{}`$. The geometric meaning of this is that the equatorial Podleś sphere embeds as an equator in $`SU_{q^2}(2)`$ thought of as a quantum 3-sphere . Hence for fixed $`q`$, the path $`0s1`$ of Podleś spheres can be viewed as an interpolation between the quotient sphere $`SU_q(2)/U(1)`$ and the embedded (equator) 2-sphere in $`SU_{q^2}(2)`$.

## 3. Quantum 3-spheres.

### 3.1. Calow, Matthes .

Generators$`a,b`$. Parameters$`0<p,q<1`$. Relations:

$$a^{}aqaa^{}=1q,b^{}bpbb^{}=1p,ab=ba,a^{}b=ba^{},(Iaa^{})(Ibb^{})=0.$$

Classical subset: $`S^1\times S^1`$. K-groups: $`K_0=`$, $`K_1=`$ . Remarks:

1. As a $``$-algebra obtained by glueing the quantum solid torus $`D_{0,p}\times S^1`$ with $`D_{0,q}\times S^1`$.
2. As a $`C^{}`$-algebra isomorphic to $`(𝒯𝒯)/(𝒦𝒦)`$, or also to the Cuntz-Krieger algebra of a certain graph .
3. Forms a locally trivial, globally nontrivial , in fact noncleft , quantum principal $`U(1)`$-bundle (Hopf-Galois extension) over the quantum $`S^2`$ of Example 2.2.

### 3.2. Connes, Dubois-Violette .

Generators$`x^0,x^1,x^2,x^3`$. Parameters$`\pi >\phi _1\phi _2\phi _30`$. Relations:

$`x^0=(x^0)^{},x^1=(x^1)^{},`$ $`x^2=(x^2)^{},x^3=(x^3)^{},`$
$`\mathrm{cos}(\phi _1)(x^0x^1x^1x^0)`$ $`=`$ $`i\mathrm{sin}(\phi _2\phi _3)(x^2x^3+x^3x^2),`$
$`\mathrm{cos}(\phi _2)(x^0x^2x^2x^0)`$ $`=`$ $`i\mathrm{sin}(\phi _3\phi _1)(x^3x^1+x^1x^3),`$
$`\mathrm{cos}(\phi _3)(x^0x^3x^3x^0)`$ $`=`$ $`i\mathrm{sin}(\phi _1\phi _2)(x^1x^2+x^2x^1),`$
$`\mathrm{cos}(\phi _2\phi _3)(x^2x^3x^3x^2)`$ $`=`$ $`i\mathrm{sin}(\phi _1)(x^0x^1+x^1x^0),`$
$`\mathrm{cos}(\phi _3\phi _1)(x^3x^1x^1x^3)`$ $`=`$ $`i\mathrm{sin}(\phi _2)(x^0x^2+x^2x^0),`$
$`\mathrm{cos}(\phi _1\phi _2)(x^1x^2x^2x^1)`$ $`=`$ $`i\mathrm{sin}(\phi _3)(x^0x^3+x^3x^0),`$
$`(x^0)^2+(x^1)^2+(x^2)^2+(x^3)^2`$ $`=`$ $`1.`$
Classical subset: generically discrete. K-groups: will be studied in part II of . Remarks:

1. Obtained as a unital $``$-algebra generated by four generators $`u_{jk}`$, $`j,k\{1,2\}`$ such that $`u`$ as a $`2\times 2`$ matrix is unitary and $`ch_{1/2}(u):=_{j,k}(u_{jk}u_{kj}^{}u_{jk}^{}u_{kj})=0`$.
2. The particular one parameter subfamily $`\phi _1=\phi _2=\frac{1}{2}\theta `$ and $`\phi _3=0`$ coincides, using the variables $`Z=x^0+ix^3,W=x^1+ix^2`$, with the particular one parameter subfamily of Matsumoto quantum spheres 3.3, when $`\mathrm{\Theta }=\theta `$ is a constant function, and thus also with the Natsume, Olsen  family. It fulfills all the properties of a noncommutative manifold in the sense of  and has a higher (odd) dimensional generalization.

### 3.3. Matsumoto .

Generators: a pair $`Z,W`$ of normal operators on a Hilbert space.
Parameters: real valued continuous functions $`\mathrm{\Theta }`$ on the closed interval $`[0,1]`$.
Relations:

$$ZW=e^{2\pi i\widehat{\mathrm{\Theta }}(Z^{}Z)}WZ,Z^{}Z+W^{}W=I,$$

where $`\widehat{\mathrm{\Theta }}(Z^{}Z)`$ stands for the self-adjoint operator obtained by the functional calculus of the operator $`Z^{}Z`$ from the continuous function $`\mathrm{\Theta }`$.
Classical subset: $`((\mathrm{\Theta }^1()]0,1[)\times T^2)((\mathrm{\Theta }^1()\{0,1\})\times S^1)`$.
K-groups: $`K_0=`$, $`K_1=`$. Remarks:

1. Obtained by glueing two quantum solid tori described by crossproduct $`C^{}`$-algebra $`𝒞(D)>_\mathrm{\Theta }`$, where the generator of $`Z`$ acts on the 2-disk $`D`$ as a rotation by angle $`\mathrm{\Theta }(r)`$, and $`r[0,1]`$ is the radial coordinate on $`D`$.
2. Forms a quantum principal $`U(1)`$-Hopf fibration over the usual 2-sphere.
3. When the function $`\mathrm{\Theta }`$ is a constant number $`\theta `$, the $`C^{}`$-algebra generated by the relations above has been studied by Natsume and Olsen  and shown to be isomorphic to the universal $`C^{}`$-algebra generated by two normal operators $`T,S`$ satisfying $`TS=e^{2\pi i\theta }ST`$, $`(IT^{}T)(IS^{}S)=0`$ and $`T=1=S`$, introduced in . Its classical subset is $`S^1S^1`$ and it has odd-dimensional generalization . It coincides with the particular one parameter subfamily $`\phi _1=\phi _2=\frac{1}{2}\theta `$ and $`\phi _3=0`$ of Connes, Dubois-Violette .

### 3.4. Woronowicz .

Generators$`a,b`$. Parameters$`q`$. Relations:

$$ba=qab,a^{}b=qba^{},aa^{}+bb^{}=I,a^{}a+|q|^2bb^{}=I,bb^{}=b^{}b.$$

Classical subset: $`S^1`$ for $`|q|1`$, $`S^1S^1`$ for $`|q|=1`$ and $`q1`$, $`S^3`$ for $`q=1`$.
K-groups: $`K_0=`$, $`K_1=`$ for $`q>0`$ . Remarks:

1. Has been discovered for $`1q1`$, $`q0`$, as a family of quantum groups $`SU_q(2)`$.
2. Here I generalize the range of the parameter to $`q`$, this ‘interpolates’ between the original Woronowicz family $`q`$, and the one-parameter subfamily $`|q|=1`$ which coincides (if $`q=e^{i\theta }`$) with Natsume and Olsen  family and also with the particular one parameter subfamily $`\phi _1=\phi _2=\frac{1}{2}\theta `$ and $`\phi _3=0`$ of the example 3.2 of Connes, Dubois-Violette . The transformation $`aa^{}`$, $`bqb`$, and $`q1/q`$ defines a $``$-isomorphism for $`q0`$, hence it suffices to restrict to the range $`|q|1`$.
3. For $`0q<1`$ the members of this family are easily seen to be $``$-isomorphic to the three dimensional Euclidean spheres introduced in  and also to the three dimensional unitary spheres introduced as quantum homogeneous spaces of $`SU_q(n)`$ in . It turns out that also their higher dimensional generalizations, the quantum Euclidean spheres and the quantum unitary spheres, are $``$-isomorphic at any given odd dimension.111 To our knowledge this simple fact, which was observed during a conversation with G. Landi, E. Hawkins and F. Bonechi, has not been presented before.
4. For all $`q`$ these $``$-algebras have a $`C^{}`$-algebraic version. For $`q=1`$ this is just $`C(S^3)`$. The case $`q=1`$ has been studied in . For $`0q<1`$ these $`C^{}`$-algebras are all isomorphic to certain extension of $`C(S^1)`$ by $`C(S^1)𝒦`$, which can also be described as the Cuntz-Krieger algebra of certain graph  or as a quantum double suspension of the circle .
5. For $`0<q1`$ forms a quantum principal $`U(1)`$-fibre bundle over the Podleś quantum 2-sphere of Example 2.5 in the sense of Hopf-Galois extensions (if $`s=0`$) or coalgebra-Galois extensions (if $`s]0,1]`$) .
6. For some further noncommutative-geometric aspects see  and references therein.

## 4. Final comments.

Some finite dimensional algebras (in a sense corresponding to zero dimensional quantum spaces, which nevertheless possess certain properties of 2-spheres) have also been studied. For instance the classification  of $`SU_q(2)`$-homogeneous spaces, besides the family 2.5 of Podleś quantum spheres, also includes a discrete series of full matrix algebras $`\mathrm{Mat}_N`$. It has been observed in  that this family of ‘quantum spheres’ can be equipped with an additional structure, notably a sequence of injections $`\mathrm{Mat}_N\mathrm{Mat}_{N+1}`$, which are morphisms in the category of $`U_q(su(2))`$-modules. For $`q=1`$, this agrees with the fuzzy-sphere philosophy of . Therein, the $`N\times N`$ matrix algebras are considered as $`U(su(2))`$-modules together with $`U(su(2))`$-module injections that form a direct system whose limit is the algebra of polynomials on $`S^2`$ . One can also show that the matrix algebras converge to the sphere for quantum Gromov–Hausdorff distance . Furthermore, these matrix algebras can be viewed as representations of the universal enveloping algebra of $`sl(2)`$ with the value $`\frac{N^21}{4}`$ of the quadratic Casimir element. This is why the discrete family of Podleś spheres can be thought of as the family of q-fuzzy spheres  (the aforementioned injections are $`U_q(su(2))`$-linear).

There are other examples of quantum spheres which do not fit exactly to our lists as they are not deformations in our sense (families of $``$-algebras). In  a formal deformation of $`S^3`$ (as a contact manifold) is provided with a invertible non-central deformation ‘parameter’ $`\mu `$, generators $`a,b`$ and relations

$$\mu =\mu ^{},a^{}a+b^{}b=I,\mu ^1aa\mu ^1=a,\mu ^1bb\mu ^1=b,$$

$$ba=ab,ab^{}=(1\mu )b^{}a,aa^{}(1\mu )a^{}a=\mu ,bb^{}(1\mu )b^{}b=\mu .$$

This deformation yields a certain ‘smooth’ algebra admitting a $`U(1)`$-action that is principal in the sense of Hopf-Galois theory  (the base space of the pricipal fibre bundle is given by the quantum 2-sphere of of Example 2.3.5.) Another example of a noncommutative Hopf fibration given by the principal $`U(1)`$-action on a super 3-sphere was studied in . There are also examples of quantum complex spheres related to the Jordanian quantum group $`SL_h(2)`$ .

As far as four-dimensional quantum spheres are concerned, recently several examples together with instanton bundles over them, have been constructed. They indicate a wealth even greater than that of the known one, two and three dimensional examples. It should be mentioned that in general various principles were employed to proliferate the examples of quantum spheres, such as Poisson, contact or homogeneous structure. We have encountered also several types of glueing and quotienting. One of the tools is the usual suspension operation which can be used to find links between different examples and to produce new samples of one dimension greater. Note for instance that the suspension of Example 3.2.2 is just the Connes, Landi noncommutative $`4`$-sphere , while the suspension of Example 3.4 occurs in , c.f. also . A $`C^{}`$-algebraic noncommutative double suspension has been also mentioned in examples 2.2, 2.5 and 3.4. A kind of quantum double suspension at the $``$-algebra level, which raises the dimension by two and yields different families of quantum 4-spheres, has been employed in  and , The example of a quantum 4-sphere presented in , with its classical subspace being just a point, is yet another type of double suspension  of the standard Podleś quantum sphere, motivated by Poisson structure. Another method to obtain more examples employs the twisting (see e.g., ).

However, it seems that it is quite premature yet to attempt any classification of quantum 4-spheres and that is certainly beyond the scope of this note.

Acknowledgments: The author thanks the organizers for the invitation, the ‘Geometric Analysis’ Research Training Network HPRN-CT-1999-00118 of E. C. for the financial support, and E. Hawkins and P. M. Hajac for several comments on the manuscript.