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# Criteria for reachability of quantum states

## 1 Introduction

The subject of control of quantum systems has been a fruitful area of investigation lately. The growing interest in the subject can be attributed both to theoretical and experimental breakthroughs that have made control of quantum phenomena an increasingly realistic objective, as well as the prospect of many exciting new applications such as quantum computers  or quantum chemistry , which attracts researchers from various fields.

Among the theoretical problems that have received considerable attention lately is the issue of controllability of quantum systems. Various aspects such as the controllability of quantum systems with continuous spectra , wavefunction controllability for bilinear quantum systems , controllability of distributed systems , controllability of molecular systems , controllability of spin systems , controllability of quantum evolution in NMR spectroscopy , and controllability of quantum systems on compact Lie groups  have been addressed, and related problems such as the dynamical realizability of kinematical bounds on the optimization of observables , and the relation between controllability and universality of quantum gates , as well as the information-theoretic limits of control  have been studied.

In this process, various notions of controllability have been introduced. Recent work on controllability of quantum systems on compact Lie groups has finally shown that the degree of controllability of a quantum system depends on its dynamical Lie group, and that many different notions of controllability are in fact equivalent. In particular, it has been proved that quantum systems evolving on a compact Lie group, such as closed quantum systems with a discrete energy spectrum, are either density matrix / operator controllable, pure-state / wavefunction controllable, or not controllable . For density matrix, operator or completely controllable quantum systems, every kinematically admissible target state or operator can be dynamically realized, and the kinematical bounds on the expectation values (ensemble averages) of observables are always dynamically attainable . Fortunately, many quantum systems have been shown to be completely controllable .

Nevertheless, there are quantum systems that are either only pure-state controllable or not controllable at all. For instance, it has been shown that the dynamical Lie group of certain atomic systems with degenerate energy levels is the (unitary) symplectic group, which corresponds to pure-state controllability . Other systems with certain symmetries may be either pure-state controllable or non-controllable depending on the symmetry. For instance, given a system with $`N`$ equally spaced energy levels and uniform dipole moments for transitions between adjacent levels, the dynamical Lie group is the symplectic group if the dimension of its Hilbert space $`N`$ is even, but it is the orthogonal group if $`N`$ is odd . For these systems, the question of dynamical reachability of target states, which is important in many applications, remains. In this paper, we address this problem by studying the action of the dynamical Lie group of pure-state-only and non-controllable quantum systems on the kinematical equivalence classes of states. Explicit criteria for dynamical reachability of states are derived for systems whose dynamical Lie group is the (unitary) symplectic group or the orthogonal group.

## 2 Quantum states and kinematical/dynamical equivalence classes

We consider a quantum system whose state is represented by a density matrix acting on a Hilbert space $``$ of dimension $`N`$. A density matrix always has a discrete spectrum with non-negative eigenvalues $`w_n`$ that sum to one, $`_nw_n=1`$, and a spectral resolution of the form

$$\rho =\underset{n=1}{\overset{N}{}}w_n|\mathrm{\Psi }_n\mathrm{\Psi }_n|,$$
(1)
where $`|\mathrm{\Psi }_n`$ are the eigenstates of $`\rho `$. The $`|\mathrm{\Psi }_n`$ for $`1nN`$ are elements of the Hilbert space $``$ and can always be chosen so as to form a complete orthonormal set for $``$. The $`\mathrm{\Psi }_n|`$ are the corresponding dual states defined by

$$\mathrm{\Psi }_n\mathrm{\Psi }_m=\delta _{mn}m,n.$$
(2)
Conservation laws such as conservation of energy and probability require the time evolution of any (closed) quantum system to be unitary. Thus, given a Hilbert space vector $`|\mathrm{\Psi }_0`$, its time evolution is determined by $`|\mathrm{\Psi }(t)=U(t)|\mathrm{\Psi }_0`$ where $`U(t)`$ a unitary operator for all $`t`$ and $`U(0)=I`$. Hence, a density matrix $`\rho _0`$ must evolve according to

$$\rho (t)=U(t)\rho _0U(t)^{},$$
(3)
where $`U(t)`$ is unitary for all times. This constraint of unitary evolution induces kinematical restrictions on the set of target states that are physically admissible from any given initial state.

###### Definition 1

Two quantum states represented by density matrices $`\rho _0`$ and $`\rho _1`$ are *kinematically equivalent* if there exists a unitary operator $`U`$ such that $`\rho _1=U\rho _0U^{}`$.

Thus, the constraint of unitary evolution partitions the set of density matrices on $``$ into (infinitely many) kinematical equivalence classes. It is well known that two density matrices $`\rho _0`$ and $`\rho _1`$ are kinematically equivalent if and only if they have the same eigenvalues. The kinematical equivalence classes are therefore determined by the eigenvalues of $`\rho `$. Furthermore, we introduce the following classification of density matrices according to their eigenvalues, which we shall relate to the degree of controllability of the system.

###### Definition 2 (Classification of density matrices)

Every density matrix is of one of the following types.

1. *Completely random ensembles:* Density matrices whose spectrum consists of a single eigenvalue $`w_1=\frac{1}{N}`$ that occurs with multiplicity $`N`$.
2. *Pure-state-like ensembles:* Density matrices whose spectrum consists of two distinct eigenvalues, one of which occurs with multiplicity one and the other with multiplicity $`N1`$.
3. *General ensembles:* Density matrices whose spectrum consists of at least two distinct eigenvalues, at least one of which occurs with multiplicity $`N_1`$ where $`2N_1N2`$; or density matrices whose spectrum consists of $`N`$ distinct eigenvalues ($`N2`$).

Note that type (2) (pure-state-like ensembles) includes density matrices representing pure states such as $`\rho =\text{diag}(1,0,0,0)`$ but not every density matrix in this class represents a pure state. For instance, $`\rho =\text{diag}(0.7,0.1,0.1,0.1)`$ is of type (2) but does *not* represent a pure state.

Given a specific quantum system with a control-dependent Hamiltonian of the form

$$H[f_1(t),\mathrm{},f_M(t)]=H_0+\underset{m=1}{\overset{M}{}}f_m(t)H_m,$$
(4)
where the $`f_m`$, $`1mM`$, are (independent) bounded measurable control functions, the question arises which states are dynamically reachable from a given initial state. Clearly, the set of potentially dynamically reachable states is restricted to states within the same kinematical equivalence class as the initial state. However, not every kinematically admissible target state is necessarily dynamically reachable. Since the time-evolution operator $`U(t)`$ has to satisfy the Schrodinger equation

$$\mathrm{}\mathrm{}\frac{d}{dt}U(t)=H[f_1(t),\mathrm{},f_M(t)]U(t),$$
(5)
where $`H`$ is the Hamiltonian defined above, only unitary operators of the form

$$U(t)=\mathrm{exp}_+\left\{\frac{\mathrm{}}{\mathrm{}}H[f_1(t),\mathrm{},f_M(t)]\right\},$$
(6)
where $`\mathrm{exp}_+`$ denotes the time-ordered exponential, qualify as evolution operators. Using, for instance, the Magnus expansion of the time-ordered exponential, it can be seen that only unitary operators of the form $`\mathrm{exp}(x)`$, where $`x`$ is an element in the dynamical Lie algebra $``$ generated by the skew-Hermitian operators $`\mathrm{}H_0,\mathrm{},\mathrm{}H_M`$, are dynamically realizable. These operators form the dynamical Lie group $`S`$ of the system.

###### Definition 3

Two kinematically equivalent states $`\rho _0`$ and $`\rho _1`$ are *dynamically equivalent* if there exists a unitary operator $`U`$ in the dynamical Lie group $`S`$ such that $`\rho _1=U\rho _0U^{}`$.

This dynamical equivalence relation subdivides the kinematical equivalence classes.

In the following, we shall be particularly concerned with the unitary group $`U(N)`$, the special unitary group $`SU(N)`$, the (unitary) symplectic group $`Sp(\frac{N}{2})`$ and the (unitary) orthogonal group $`SO(N)`$. As usual, the unitary group $`U(N)`$ is the compact Lie group consisting of all regular $`N\times N`$ matrices $`U`$ that satisfy $`U^{}U=UU^{}=I`$. The special unitary group $`SU(N)`$ is the subgroup of $`U(N)`$ consisting of all unitary matrices $`UU(N)`$ whose determinant is $`+1`$. For our purposes in this paper, we define the symplectic group and the special orthogonal group as follows.

###### Definition 4

The (unitary) *symplectic group* $`Sp(\mathrm{})`$ is the subgroup of $`SU(2\mathrm{})`$ consisting of all unitary operators of dimension $`2\mathrm{}`$ that satisfy $`U^TJU=J`$ for

$$J=\left(\begin{array}{cc}0& I_{\mathrm{}}\\ I_{\mathrm{}}& 0\end{array}\right),$$
(7)
where $`I_{\mathrm{}}`$ is the identity matrix of dimension $`\mathrm{}`$.

###### Definition 5

The (unitary) *special orthogonal group* $`SO(N)`$ is the subgroup of $`SU(N)`$ consisting of all unitary operators of dimension $`N`$ that satisfy $`U^TJU=J`$ for

$$J=\left(\begin{array}{cc}0& I_{\mathrm{}}\\ I_{\mathrm{}}& 0\end{array}\right),N=2\mathrm{},J=\left(\begin{array}{ccc}1& 0& 0\\ 0& 0& I_{\mathrm{}}\\ 0& I_{\mathrm{}}& 0\end{array}\right),N=2\mathrm{}+1.$$
(8)
## 3 Dynamical Lie group action on the kinematical equivalence classes

The set of quantum states that is dynamically accessible from a given initial state $`\rho _0`$ depends on the action of the dynamical Lie group $`S`$ on the kinematical equivalence classes of density operators.

###### Definition 6

The dynamical Lie group $`S`$ of a quantum system is said to *act transitively* on a kinematical equivalence class $`𝒞`$ of density matrices if any two states in $`𝒞`$ are *dynamically equivalent*.

Since the equivalence class of completely random ensembles \[type (1) above\] consists only of a single state $`\rho =\frac{1}{N}I_N`$, it follows immediately that *every* group acts transitively on this equivalence class.

Any dynamical Lie group $`S`$ that does not act transitively on the kinematical equivalence class of pure states, acts transitively only on the trivial kinematical equivalence class of completely random ensembles. Furthermore, from classical results by Montgomery and Samelson , it follows that $`U(N)`$, $`SU(N)`$, $`Sp(\frac{1}{2}N)`$ and $`Sp(\frac{1}{2}N)\times U(1)`$ are the *only* dynamical Lie groups (up to isomorphism) that act transitively on the equivalence class of pure states. Therefore, any dynamical Lie group $`S`$ that is not isomorphic to either $`U(N)`$, $`SU(N)`$, $`Sp(\frac{1}{2}N)`$ or $`Sp(\frac{1}{2}N)\times U(1)`$ acts transitively only on type (1) states, i.e., completely random ensembles. $`U(N)`$ and $`SU(N)`$ clearly act transitively on *every* kinematical equivalence class of states, which leaves only $`Sp(\frac{1}{2}N)`$ and $`Sp(\frac{1}{2}N)\times U(1)`$, whose action on the kinematical equivalence classes of states we shall now address.

We begin by showing that transitive action of $`Sp(\frac{1}{2}N)`$ on pure states implies transitive action on all equivalence classes of type (2). We shall prove this result for the standard representation of $`Sp(\frac{1}{2}N)`$ as defined above. To see that this is sufficient, note that lemma 4.2 in  shows that whenever the dynamical Lie algebra of a quantum system of the type considered in this paper is *isomorphic* to $`sp(\frac{1}{2}N)`$, then it is *conjugate* to $`sp(\frac{1}{2}N)`$ via an element in $`U(N)`$. Thus, if the dynamical Lie group $`S`$ of the system is of type $`Sp(\frac{1}{2}N)`$ then it is not only isomorphic to the standard representation of $`Sp(\frac{1}{2}N)`$, but there exists a unitary transformation (basis change) $`B`$ that maps any unitary operator in $`US`$ to a unitary operator $`\stackrel{~}{U}=BUB^{}`$ in the standard representation of $`Sp(\frac{1}{2}N)`$, i.e., $`S`$ is unitarily equivalent to the standard representation of $`Sp(\frac{1}{2}N)`$.

Note that theorem 6 in  gives a general condition for transitive action of a dynamical Lie group $`SU(N)`$ on a kinematical equivalence class of states represented by a density matrix $`\rho `$: the action is transitive if and only if

$$dimU(N)dimS=dim𝒞_\rho dim(𝒞_\rho S),$$
(9)
where $`𝒞_\rho `$ is the centralizer of $`\rho `$ and $`𝒞_\rho S`$ is the intersection of the centralizer with $`S`$. However, since determination of the dimension of $`𝒞_\rho `$, and especially $`𝒞_\rho S`$, tends to be very difficult in practice (see B for an example) we shall *not* use this result but pursue an alternative approach instead.

###### Lemma 1

$`Sp(\frac{1}{2}N)`$ acts transitively on all kinematical equivalence classes of density matrices whose eigenvalues satisfy $`w_1w_2=w_3=\mathrm{}=w_N`$.

Proof: Any $`\rho `$ with eigenvalues $`w_1w_2=w_3=\mathrm{}=w_N`$ can be written as

$$\rho =w_1|\mathrm{\Psi }\mathrm{\Psi }|+w_2P(|\mathrm{\Psi }^{}),$$

where $`P(|\mathrm{\Psi }^{})`$ is the projector onto the orthogonal complement of the subspace spanned by $`|\mathrm{\Psi }`$. Hence, any pair of kinematically equivalent states of this type is of the form

$`\rho _0`$ $`=`$ $`w_1|\mathrm{\Psi }^{(0)}\mathrm{\Psi }^{(0)}|+w_2P(|\mathrm{\Psi }^{(0)}^{})`$
$`\rho _1`$ $`=`$ $`w_1|\mathrm{\Psi }^{(1)}\mathrm{\Psi }^{(1)}|+w_2P(|\mathrm{\Psi }^{(1)}^{}).`$
Since $`Sp(\frac{1}{2}N)`$ acts transitively on the equivalence class of pure states, there exists a unitary operator $`USp(\frac{1}{2}N)`$ such that $`U|\mathrm{\Psi }^{(0)}=|\mathrm{\Psi }^{(1)}`$. Furthermore, $`U`$ automatically maps the orthogonal complement of $`|\mathrm{\Psi }^{(0)}`$ onto the orthogonal complement of $`|\mathrm{\Psi }^{(1)}`$ since it is unitary and thus we have

$$U\rho ^{(0)}U^{}=w_1|\mathrm{\Psi }^{(1)}\mathrm{\Psi }^{(1)}|+w_2P(|\mathrm{\Psi }^{(1)}^{})=\rho ^{(1)}.$$

Hence, $`Sp(\frac{1}{2}N)`$ acts transitively on all equivalence classes of density matrices whose eigenvalues satisfy $`w_1w_2=w_3=\mathrm{}=w_N`$.

However, the action of $`Sp(\frac{1}{2}N)`$ on the class of pure states is not two-point transitive as the following example shows.

Example 1: Let $`N=2\mathrm{}`$ and $`\stackrel{}{a}`$ and $`\stackrel{}{b}`$ be two unit vectors in $`\mathrm{C}\text{ }^N`$. Since $`N=2\mathrm{}`$, we can partition the vectors as follows

$$\stackrel{}{a}=\left(\begin{array}{c}\stackrel{}{a}_1\\ \stackrel{}{a}_2\end{array}\right),\stackrel{}{b}=\left(\begin{array}{c}\stackrel{}{b}_1\\ \stackrel{}{b}_2\end{array}\right),$$

where $`\stackrel{}{a}_j`$, $`\stackrel{}{b}_j`$ for $`j=1,2`$ are vectors in $`\mathrm{C}\text{ }^{\mathrm{}}`$. Since $`Sp(\mathrm{})`$ acts transitively on the unit sphere in $`\mathrm{C}\text{ }^N`$ it follows that there exists a $`USp(\mathrm{})`$ such that $`U\stackrel{}{a}=\stackrel{}{b}`$. However, since any unitary operator in $`Sp(\mathrm{})`$ satisfies $`U^TJU=J`$ with $`J`$ as in (7), we have $`U=J^{}U^{}J`$ and thus $`J^{}U^{}J\stackrel{}{a}=\stackrel{}{b}`$ or equivalently $`UJ\stackrel{}{a}^{}=J\stackrel{}{b}^{}`$. Noting that

$$J\stackrel{}{a}^{}=\left(\begin{array}{c}\stackrel{}{a}_2^{}\\ \stackrel{}{a}_1^{}\end{array}\right),J\stackrel{}{b}^{}=\left(\begin{array}{c}\stackrel{}{b}_2^{}\\ \stackrel{}{b}_1^{}\end{array}\right),$$

it thus follows that $`U`$ maps $`\stackrel{}{c}J\stackrel{}{a}^{}`$ onto $`\stackrel{}{d}J\stackrel{}{b}^{}`$. Therefore, given two (orthogonal) unit vectors of the form $`\stackrel{}{a}`$ and $`\stackrel{}{c}`$, it is not possible to find a unitary transformation in $`Sp(\mathrm{})`$ that maps these two vectors onto two arbitrary (orthogonal) unit vectors. Rather, once we have chosen the image of $`\stackrel{}{a}`$, the image of $`\stackrel{}{c}`$ is fixed.

This lack of two-point transitivity has serious implications for the action of $`Sp(\frac{1}{2}N)`$, in particular it implies non-transitive action on all kinematical equivalence classes of type (3).

###### Lemma 2

$`Sp(\frac{1}{2}N)`$ does not act transitively on kinematical equivalence classes of density matrices with at least three distinct eigenvalues, two of which having multiplicity one.

Proof: Any two kinematically equivalent density matrices can be written as

$$\rho _0=\underset{n=1}{\overset{N}{}}w_n|\mathrm{\Psi }_n\mathrm{\Psi }_n|,\rho _1=\underset{n=1}{\overset{N}{}}w_n|\mathrm{\Phi }_n\mathrm{\Phi }_n|.$$

Since there are at least three distinct eigenvalues and two of them have multiplicity one, we may assume $`w_1w_n`$ for all $`n1`$ and $`w_2w_n`$ for all $`n2`$. Thus, $`|\mathrm{\Psi }_n`$ and $`|\mathrm{\Phi }_n`$ for $`n=1,2`$ are unique up to phase factors and any $`U`$ such that $`\rho _1=U\rho _0U^{}`$ must map $`|\mathrm{\Psi }_n`$ onto $`|\mathrm{\Phi }_n`$ (modulo phase factors) for $`n=1,2`$, i.e.,

$$U|\mathrm{\Psi }_1=e^{i\varphi _1}|\mathrm{\Phi }_1,U|\mathrm{\Psi }_2=e^{i\varphi _2}|\mathrm{\Phi }_2,$$

However, suppose $`|\mathrm{\Psi }_1\stackrel{}{a}`$, $`|\mathrm{\Psi }_2\stackrel{}{c}`$ and $`|\mathrm{\Phi }_1\stackrel{}{b}`$ but $`|\mathrm{\Phi }_2e^{i\varphi }\stackrel{}{d}`$, where $`\stackrel{}{a}`$, $`\stackrel{}{b}`$, $`\stackrel{}{c}`$ and $`\stackrel{}{d}`$ are as defined in example 1. This example then shows that it is impossible to find a $`USp(\frac{1}{2}N)`$ that simultaneously maps $`|\mathrm{\Psi }_1`$ onto $`|\mathrm{\Phi }_1`$ and $`|\mathrm{\Psi }_2`$ onto $`|\mathrm{\Phi }_2`$. Therefore, there does not exist a unitary operator in $`Sp(\frac{1}{2}N)`$ such that $`\rho _1=U\rho _0U^{}`$.

###### Lemma 3

$`Sp(\frac{1}{2}N)`$ does not act transitively on equivalence classes of density matrices that have at least one non-zero eigenvalue that occurs with multiplicity greater than one but less than $`N1`$.

Proof: Suppose $`w_1`$ has multiplicity $`N_1`$ where $`2N_1N2`$. If $`Sp(\frac{1}{2}N)`$ acts transitively on the selected equivalence class of states then we must be able to map the $`N_1`$-dimensional eigenspace $`E^{(0)}(w_1)`$ for $`\rho _0`$ onto the corresponding eigenspace $`E^{(1)}(w_1)`$ for $`\rho _1`$ by a unitary operator in $`Sp(\frac{1}{2}N)`$ for any $`\rho _0`$ and $`\rho _1`$ in the same equivalence class. However, it is easy to see that this is not always possible. Suppose $`E^{(0)}(w_1)`$ contains a pair of vectors of the form $`\stackrel{}{a}`$, $`\stackrel{}{c}`$ as defined above and $`E^{(1)}(w_1)`$ contains a vector $`\stackrel{}{b}`$ but the related vector $`\stackrel{}{d}`$ is in the orthogonal complement of $`E^{(1)}(w_1)`$. Then it is impossible to map $`E^{(0)}(w_1)`$ onto $`E^{(1)}(w_1)`$ by a $`USp(\frac{1}{2}N)`$. Since the orthogonal complement of $`E^{(1)}(w_1)`$ has at least dimension two, we can always choose $`E^{(1)}(w_1)`$ such that $`\stackrel{}{d}E^{(1)}(w_1)^{}`$. Hence, $`Sp(\frac{1}{2}N)`$ does not act transitively on the selected equivalence class of states.

Given any two mixed states $`\rho _0`$ and $`\rho _1`$ related by $`\rho _1=U\rho _0U^{}`$ for some $`USp(\frac{1}{2}N)\times U(1)`$, we can find a $`\stackrel{~}{U}Sp(\frac{1}{2}N)`$ such that $`\rho _1=\stackrel{~}{U}\rho _0\stackrel{~}{U}^{}`$. For instance, if $`detU=e^{i\alpha }`$, setting $`\stackrel{~}{U}=e^{i\alpha /N}U`$ produces an operator with $`det(\stackrel{~}{U})=1`$ that obviously satisfies

$$\stackrel{~}{U}\rho _0\stackrel{~}{U}^{}=U\rho _0U^{}=\rho _1.$$

Thus, $`Sp(\frac{1}{2}N)\times U(1)`$ acts transitively on a kinematical equivalence class $`𝒞`$ of density matrices if and only if $`Sp(\frac{1}{2}N)`$ does. Combining this observation with the previous lemmas yields the following theorem.

###### Theorem 1

* $`U(N)`$ and $`SU(N)`$ act transitively on all kinematical equivalence classes.
* $`Sp(\frac{1}{2}N)`$ and $`Sp(\frac{1}{2}N)\times U(1)`$ act transitively on all kinematical equivalence classes of density matrices of type (1) or (2) and *only* those.
* Any other dynamical Lie group acts transitively only on the trivial kinematical equivalence class of completely random ensembles.

## 4 Criteria for reachability of target states

Having established that the action of the dynamical Lie groups $`Sp(\frac{1}{2}N)`$ and $`Sp(\frac{1}{2}N)\times U(1)`$ is *not* transitive on any kinematical equivalence class of density matrices of type (3), and that all other dynamical Lie groups except $`U(N)`$ and $`SU(N)`$ act transitively only on the trivial kinematical equivalence class of completely random ensembles, the question of identifying states that are kinematically but not dynamically equivalent arises.

Since dynamical Lie groups can be very complicated, it would be unrealistic to expect that simple criteria for dynamical equivalence of states can be derived for arbitrary dynamical Lie groups. However, for certain types of dynamical Lie groups of special interest, such as $`Sp(\frac{1}{2}N)`$ \[or $`Sp(\frac{1}{2}N)\times U(1)`$\] and $`SO(N)`$ \[or $`SO(N)\times U(1)`$\], this is possible, as will be shown in the following.

### 4.1 Systems with dynamical Lie group $`Sp(\frac{1}{2}N)`$ or $`Sp(\frac{1}{2}N)\times U(1)`$

To address the problem of finding criteria for dynamical equivalence of states for systems whose dynamical Lie group $`S`$ is isomorphic (unitarily equivalent) to $`Sp(\frac{1}{2}N)`$, we recall that any unitary operator $`USp(\mathrm{})`$ satisfies $`U^TJU=J`$ for $`J`$ as defined in (7). Thus, any dynamical evolution operator $`U`$ for a system of dimension $`N=2\mathrm{}`$ with dynamical Lie group of type $`Sp(\mathrm{})`$ must satisfy

$$U^T\stackrel{~}{J}U=\stackrel{~}{J}$$
(10)
for a matrix $`\stackrel{~}{J}`$, which is unitarily equivalent to (7).<sup>1</sup><sup>1</sup>1See A for details about how to determine $`\stackrel{~}{J}`$. Therefore, we must have

$$U=\stackrel{~}{J}^{}U^{}\stackrel{~}{J},U^{}=\stackrel{~}{J}^{}U^T\stackrel{~}{J}.$$

Two kinematically equivalent states $`\rho _0`$ and $`\rho _1`$ are thus dynamically equivalent if and only if there exists a unitary operator $`U`$ such that

$$\rho _1=U\rho _0U^{}\text{and}\rho _1=\stackrel{~}{J}^{}U^{}\stackrel{~}{J}\rho _0\stackrel{~}{J}^{}\stackrel{~}{U}^T\stackrel{~}{J},$$

or equivalently,

$$\rho _1=U\rho _0U^{}\text{ and }\underset{\stackrel{~}{\rho }_1}{\underset{}{(\stackrel{~}{J}\rho _1\stackrel{~}{J}^{})^{}}}=U\underset{\stackrel{~}{\rho }_0}{\underset{}{(\stackrel{~}{J}\rho _0\stackrel{~}{J}^{})^{}}}U^{}.$$
(11)
Example 2: Let $`N=4`$ and $`S=Sp(2)`$ with $`\stackrel{~}{J}=J`$ as in (7).

1. Then $`\rho _0=\text{diag}(a,a,b,b)`$ ($`0a,b\frac{1}{2}`$, $`a+b=\frac{1}{2}`$) and $`\rho _1=\text{diag}(a,b,b,a)`$ are dynamically equivalent since there exists a unitary operator $`U`$ such that $`\rho _1=U\rho _0U^{}`$ and any such $`U`$ clearly maps $`\stackrel{~}{\rho }_0=\text{diag}(b,b,a,a)`$ to $`\stackrel{~}{\rho }_1=\text{diag}(b,a,a,b)`$.
2. $`\rho _0`$ and $`\rho _2=\text{diag}(a,b,a,b)`$, on the other hand, are not dynamically equivalent (unless $`b=a`$) since $`\stackrel{~}{\rho }_2=\rho _2`$ but $`\stackrel{~}{\rho }_0\rho _0`$ and there cannot be a unitary operator such that $`\rho _1=U\rho _0U^{}=U\stackrel{~}{\rho }_0U^{}`$ if $`\rho _0\stackrel{~}{\rho }_0`$.

This shows that $`S=Sp(2)`$ divides any kinematical equivalence class of states with two distinct eigenvalues of multiplicity $`\mathrm{}=2`$ into at least two disjoint subsets of dynamically equivalent states.

Sometimes the condition $`U^T\stackrel{~}{J}U=\stackrel{~}{J}`$ can also be used directly to show that two states are not dynamically equivalent.

Example 3: Consider again $`N=4`$ and $`S=Sp(2)`$ with $`\stackrel{~}{J}=J`$ as in (7) as well as the initial state $`\rho _0=\text{diag}(a,b,c,d)`$ where $`0a,b,c,d1`$, $`a+b+c+d=1`$ and $`a,b,c,d`$ mutually different. We can conclude that the state $`\rho _1=\text{diag}(b,a,c,d)`$ is not dynamically equivalent to $`\rho _0`$ since we would require a unitary operator of the form

$$U=\left(\begin{array}{cccc}0& e^{i\varphi _1}& 0& 0\\ e^{i\varphi _2}& 0& 0& 0\\ 0& 0& e^{i\varphi _3}& 0\\ 0& 0& 0& e^{i\varphi _4}\end{array}\right)$$

which does not satisfy $`U^TJU=J`$.

Another way of showing that two (kinematically equivalent) density matrices are not dynamically equivalent is to prove that (11) cannot have a solution by showing that the related linear system

$$\rho _1UU\rho _0=0,\stackrel{~}{\rho }_1UU\stackrel{~}{\rho }_0=0$$
(12)
does not have a solution. To verify this, we note that the linear system above can be rewritten in the form $`𝒜\stackrel{}{U}=0`$ where $`𝒜`$ is a matrix with $`2N^2`$ rows and $`N^2`$ columns and $`\stackrel{}{U}`$ is a column vector of length $`N^2`$. If the null space of $`𝒜`$ is empty then there is no $`\stackrel{}{U}`$ such that $`𝒜\stackrel{}{U}=0`$ and hence there is no $`N\times N`$ matrix $`U`$ that satisfies (12). However, note that if the linear system above *does* have a solution, this does not imply that the states in question are dynamically equivalent since the solution to the linear equation is in general not unitary.

### 4.2 Systems with dynamical Lie group $`SO(N)`$ or $`SO(N)\times U(1)`$

From the previous discussion, we know that $`SO(N)`$ does not act transitively on any kinematical equivalence class other than the trivial one. However, we can establish criteria for dynamical equivalence of states similar to those for $`Sp(\frac{1}{2}N)`$ by noting that any unitary operator $`USO(N)`$ must satisfy $`U^TJU=J`$ for $`J`$ as in (8). Therefore, two kinematically equivalent states $`\rho _0`$ and $`\rho _1`$ are dynamically equivalent under the action of a dynamical Lie group $`S`$ which is unitarily equivalent to $`SO(N)`$, if there exists a unitary operator $`U`$ such that

$$\rho _1=U\rho _0U^{}\text{ and }\underset{\stackrel{~}{\rho }_1}{\underset{}{(\stackrel{~}{J}\rho _1\stackrel{~}{J}^{})^{}}}=U\underset{\stackrel{~}{\rho }_0}{\underset{}{(\stackrel{~}{J}\rho _0\stackrel{~}{J}^{})^{}}}U^{}.$$
(13)
with $`\stackrel{~}{J}`$ unitarily equivalent to (8), and determined as described in A.

Example 4: Consider a system with $`N=5`$ and Hamiltonian $`H=H_0+f(t)H_1`$ where

$$H_0=\left(\begin{array}{ccccc}2& 0& 0& 0& 0\\ 0& 1& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 1& 0\\ 0& 0& 0& 0& 2\end{array}\right),H_1=\left(\begin{array}{ccccc}0& 1& 0& 0& 0\\ 1& 0& 1& 0& 0\\ 0& 1& 0& 1& 0\\ 0& 0& 1& 0& 1\\ 0& 0& 0& 1& 0\end{array}\right).$$

It can be verified using the algorithm described in  that the Lie algebra of this system has dimension $`10`$, which is equal to the dimension of $`so(5)`$. Using the technique described in A, we find that both of the generators $`\mathrm{}H_0`$ and $`\mathrm{}H_1`$ of the Lie algebra satisfy $`x^T\stackrel{~}{J}+\stackrel{~}{J}x=0`$ for

$$\stackrel{~}{J}=\left(\begin{array}{ccccc}0& 0& 0& 0& 1\\ 0& 0& 0& 1& 0\\ 0& 0& 1& 0& 0\\ 0& 1& 0& 0& 0\\ 1& 0& 0& 0& 0\end{array}\right),$$

which is unitarily equivalent to the standard $`J`$ for $`so(5)`$. We can thus conclude that its dynamical Lie algebra is $`so(5)`$ and its dynamical Lie group is $`SO(5)`$. Furthermore, note that the two pure states

$$\rho _0=\left(\begin{array}{ccccc}1& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\end{array}\right),\rho _1=\left(\begin{array}{ccccc}0.5& 0& 0& 0& 0.5\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0& 0& 0& 0& 0\\ 0.5& 0& 0& 0& 0.5\end{array}\right)$$

are not dynamically equivalent since $`(\stackrel{~}{J}\rho _1\stackrel{~}{J}^{})^{}=\rho _1`$ but $`(\stackrel{~}{J}\rho _0\stackrel{~}{J}^{})^{}\rho _0`$ and it is thus impossible to find a unitary transformation such that $`U\rho _0U^{}=\rho _1=U(\stackrel{~}{J}\rho _0\stackrel{~}{J}^{})^{}U^{}`$.

## 5 Conclusion

The question of dynamical equivalence of kinematically equivalent quantum states has been been addressed by studying the action of the dynamical Lie group of the system on the kinematical equivalence classes. For systems whose dynamical Lie group is unitarily equivalent to either $`Sp(\frac{1}{2}N)`$ or $`SO(N)`$, explicit criteria for dynamical reachability / equivalence of states have been given, and their application illustrated with several examples.

Furthermore, we have provided a classification of density matrices according to their eigenvalues, which divides mixed quantum states into three main types: (i) completely random ensembles, (ii) pure-state-like ensembles, and (iii) general ensembles. We have also proved that the dynamical Lie group $`Sp(\frac{1}{2}N)`$ acts transitively on all equivalence classes of quantum states of type (1) and (2), but *only* those.

Although it is known that a pure-state controllable system whose dynamical Lie group $`S`$ is isomorphic to $`Sp(\frac{1}{2}N)`$ is *not* density matrix controllable in general , this result shows that there are more than just a few examples of kinematically equivalent density matrices that are not dynamically reachable from one another in this case. In fact, the action of $`S`$ is *not* transitive on *almost all* kinematical equivalence classes. This is in marked contrast to the action of $`S`$ for a density matrix controllable system, which is transitive on *all* kinematical equivalence classes, as well as the action of $`S`$ for a non-controllable system, which is transitive only on the trivial kinematical equivalence class of completely random ensembles.

SGS acknowledges the hospitality and financial support of the Department of Mathematics and the Institute of Theoretical Science at the University of Oregon, where most of this work was completed. AIS acknowledges the hospitality of the Laboratoire de Physique Théorique des Liquides, University of Paris IV, where he is currently a visiting faculty member.

## Appendix A Finding $`J`$ for dynamical Lie groups of type $`Sp(\frac{1}{2}N)`$ or $`SO(N)`$

For the results of the previous sections to be truly useful, we must also address the question of how to determine the $`\stackrel{~}{J}`$ matrix of a given system. To this end, note that the elements of the dynamical Lie algebra $`L`$ associated with the dynamical groups $`Sp(\frac{1}{2}N)`$ and $`SO(N)`$ must satisfy a relation similar to the one satisfied by the elements of the group, namely any $`xL`$ must satisfy

$$x^T\stackrel{~}{J}+\stackrel{~}{J}x=0,$$
(14)
where $`\stackrel{~}{J}`$ is the same as for the related group. Thus, given a system with total Hamiltonian (4), this implies in particular that the generators $`\mathrm{}H_m`$ of the dynamical Lie algebra must satisfy (14).

Equation (14) can be written as a system of linear equations of the form

$$_m\stackrel{}{J}=0,0mM,$$

where $`_m`$ is a square matrix of dimension $`N^2`$ determined by the generators $`\mathrm{}H_m`$ and $`\stackrel{}{J}`$ is a column vector of length $`N^2`$. The solutions $`\stackrel{}{J}`$ of the above matrix equation can be found by computing the null space of the operator

$$\left(\begin{array}{c}\stackrel{~}{}_0\\ \mathrm{}\\ \stackrel{~}{}_M\end{array}\right).$$

If the dynamical Lie group is of type $`Sp(\frac{1}{2}N)`$ or $`SO(N)`$ then the nullspace contains a single element $`\stackrel{}{J}`$, which can be rearranged into a square matrix whose eigenvalues agree with whose of the standard $`J`$ for the group defined above. That is, concretely,

* if $`N=2\mathrm{}`$ and $`\stackrel{~}{J}`$ has two distinct eigenvalues $`+\mathrm{}`$ and $`\mathrm{}`$, both of which occur with multiplicity $`\mathrm{}`$ then the dynamical Lie group is $`Sp(\mathrm{})`$;
* if $`N=2\mathrm{}`$ and $`\stackrel{~}{J}`$ has two distinct eigenvalues $`+1`$ and $`1`$, both of which occur with multiplicity $`\mathrm{}`$ then the dynamical Lie group is $`SO(2\mathrm{})`$;
* if $`N=2\mathrm{}+1`$ and $`\stackrel{~}{J}`$ has two distinct eigenvalues $`+1`$ and $`1`$, occurring with multiplicity $`\mathrm{}+1`$ and $`\mathrm{}`$, respectively, then the dynamical Lie group is $`SO(2\mathrm{}+1)`$;

Hence, the algorithm not only determines $`\stackrel{~}{J}`$ but it also allows us to decide whether the dynamical Lie group is of type $`Sp(\frac{1}{2}N)`$ or $`SO(N)`$.

Note that the dynamical Lie group $`S`$ can only be $`Sp(\frac{1}{2}N)`$ or $`SO(N)`$ if all the partial Hamiltonians $`H_m`$ of the system have zero trace. However, if any of the partial Hamiltonians $`H_m`$ has non-zero trace then the dynamical Lie group of the system can still be $`Sp(\frac{1}{2}N)\times U(1)`$ or $`SO(N)\times U(1)`$. To deal with this situation, we note that $`SSp(\frac{1}{2}N)\times U(1)`$ or $`SSO(N)\times U(1)`$ is possible only if the generators

$$x_m=\mathrm{}H_m\frac{\mathrm{}}{N}\mathrm{Tr}(H_m)I_N,0mM$$
(15)
of the related trace-zero Lie algebra $`L^{}`$ satisfy (14) for $`0mM`$ and we can thus proceed as above to determine $`\stackrel{~}{J}`$.

## Appendix B Comparison of Theorem 1 with Theorem 6 in

To demonstrate the difficulty in using theorem 6 in  to verify whether the dynamical Lie group $`S`$ of a system acts transitively on an equivalence class of density operators, we shall consider a simple example.

Assume the dynamical Lie group of the system is $`Sp(2)U(4)`$. According to theorem 1 above, $`Sp(2)`$ does *not* act transitively on the kinematical equivalence class represented by $`\rho =\text{diag}(a,a,b,b)`$ with $`0a,b\frac{1}{2}`$ and $`a+b=\frac{1}{2}`$ since $`\rho `$ is of type (3).

To show that the action is not transitive using theorem 6 in , we note first that $`dimU(4)=16`$ and $`dimSp(2)=10`$. Thus, the left hand side in (9) is $`dimU(4)dimSp(2)=6`$.

To compute the right hand side, we need to determine the centralizer $`𝒞_\rho `$ of $`\rho `$. Noting that

$$\rho =\left(\begin{array}{cc}aI_2& 0\\ 0& bI_2\end{array}\right),$$

where $`I_2`$ is the indentity matrix in dimension 2, we see that $`\rho `$ commutes with every unitary matrix of the form

$$U_C=\left(\begin{array}{cc}A_1& 0\\ 0& A_2\end{array}\right),$$

where $`A_1`$ and $`A_2`$ are arbitrary unitary matrices in $`U(2)`$. Thus, the centralizer of $`\rho `$ is $`U(2)\times U(2)`$ and its dimension is $`4+4=8`$.

To compute the intersection of $`𝒞_\rho `$ with $`S=Sp(2)`$, we recall that any matrix in $`Sp(2)`$ must preserve $`J`$ as defined in (7). Concretely, this means $`U_C^TJU_C=J`$, i.e.,

$$U_C^TJU_C=\left(\begin{array}{cc}0& A_1^TA_2\\ A_2^TA_1& 0\end{array}\right)=\left(\begin{array}{cc}0& I_2\\ I_2& 0\end{array}\right).$$

Thus, we must have $`A_1^TA_2=I_2`$. Noting that $`A_1`$ and $`A_2`$ are unitary, this is only possible if $`A_1=A_2^{}`$, i.e., if $`A_1`$ is the complex conjugate of $`A_2`$, since $`(A_2^{})^TA_2=A_2^{}A_2=I`$. Hence, the intersection of the centralizer $`𝒞_\rho `$ with $`S=Sp(2)`$ is $`U(2)`$, which has dimension $`4`$. Hence, $`dim𝒞_\rho dim(𝒞_\rho Sp(2))=84=46`$, i.e., the left and right hand side in (9) are *not* equal. Thus we have shown using theorem 6 that the action of $`Sp(2)`$ on the kinematical equivalence class of $`\rho `$ is not transitive.

## References


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# Gonality and Clifford Index of curves on 𝐾3 Surfaces

## 1. Introduction

Curves on $`K3`$ surfaces have been objects of intense study throughout the years. In particular, in connection with the famous conjecture of Green \[Gr\], Green and Lazarsfeld proved in \[G-L\] that the Clifford index is the same for all smooth curves in a complete linear system on a $`K3`$ surface. The original conjecture by Harris and Mumford was that the gonality should be the same for all smooth curves in a linear system, but this was proved to be false by a counterexample of Donagi and Morrison \[D-M\]. If the line bundle is ample, then this is indeed the only counterexample, by a result of Ciliberto and Pareschi \[C-P\].

In \[E-L-M-S\] curves on $`K3`$ surfaces are used to construct exceptional curves of any Clifford dimension. In our recent paper \[Kn1\] we relate the Clifford index and gonality of curves to the higher order embeddings of the surface.

The aim of this note is to show that for $`g3`$, genus $`g`$ curves of any possible Clifford index and gonality can be found on some $`K3`$ surface. More precisely, we will show the following statements:

###### Theorem 1.1.

(a) Let $`g`$ and $`c`$ be integers such that $`g4`$ and $`0c\frac{g1}{2}`$. Then there exists a $`K3`$ surface containing a smooth curve of genus $`g`$ and Clifford index $`c`$.

(b) Let $`g`$ and $`k`$ be integers such that $`g3`$ and $`2k\frac{g+3}{2}`$. Then there exists a $`K3`$ surface containing a smooth curve of genus $`g`$ and gonality $`k`$.

Recall that a smooth curve $`C`$ of genus $`g2`$ is said to have gonality $`k`$ if $`C`$ posesses a $`g_k^1`$ but no $`g_{k1}^1`$.

If $`A`$ is a line bundle on $`C`$, then the Clifford index of $`A`$ is the integer

$$\mathrm{Cliff}A=\mathrm{deg}A2(h^0(A)1).$$

When $`g4`$, the Clifford index of $`C`$ itself is defined as

$$\mathrm{Cliff}C=\mathrm{min}\{\mathrm{Cliff}A|h^0(A)2,h^1(A)2\}.$$

Note that we always have $`\mathrm{Cliff}C\mathrm{gon}C2`$. Furthermore, we get from Brill-Noether theory that the gonality of $`C`$ satisfies $`\mathrm{gon}C\frac{g+3}{2}`$, whence $`\mathrm{Cliff}C\frac{g1}{2}`$. For the general curve of genus $`g`$, we have $`\mathrm{gon}C=\frac{g+3}{2}`$ and $`\mathrm{Cliff}C=\frac{g1}{2}`$.

We say that a line bundle $`A`$ on $`C`$ contributes to the Clifford index of $`C`$ if $`h^0(A)2`$ and $`h^1(A)2`$ and that it computes the Clifford index of $`C`$ if in addition $`\mathrm{Cliff}C=\mathrm{Cliff}A`$.

It is classically known that for a fixed genus, curves of any possible gonality occur. By Ballico’s result \[Ba\], the same is true for the Clifford index. Our result then gives a new proof of these facts, with the additional information that one can always construct such curves on $`K3`$ surfaces.

The central tool in this paper is the already mentioned famous result of Green and Lazarsfeld \[G-L\], which states that if $`L`$ is a base point free line bundle on a $`K3`$ surface $`S`$, then $`\mathrm{Cliff}C`$ is constant for all smooth irreducible $`C|L|`$, and if $`\mathrm{Cliff}C<\frac{g1}{2}`$, then there exists a line bundle $`M`$ on $`S`$ such that $`M_C:=M𝒪_C`$ computes the Clifford index of $`C`$ for all smooth irreducible $`C|L|`$. (Note that since $`(LM)𝒪_C\omega _CM_{C}^{}{}_{}{}^{1}`$, the result is symmetric in $`M`$ and $`LM`$.)

Other tools are classical results on linear systems on $`K3`$ surfaces \[SD\] and lattice theory of $`K3`$ surfaces \[Mo\].

For other results on the Clifford index and gonality of smooth curves on $`K3`$ surfaces we refer to \[C-P\], \[E-L-M-S\] and \[Kn1\].

A curve is always reduced and irreducible.

The author would like to thank Gavril Farkas for interesting conversations.

###### Remark 1.2.

We adopt the same convention as in \[G-L\], and set $`\mathrm{Cliff}C=0`$ for $`C`$ of genus $`2`$ or hyperelliptic of genus $`3`$, and $`\mathrm{Cliff}C=1`$ for $`C`$ non-hyperelliptic of genus $`3`$. The result of Green and Lazarsfeld is then still valid.

## 2. Proof of the main theorem

The theorem is an immediate consequence of the following:

###### Proposition 2.1.

Let $`d`$ and $`g`$ be integers such that $`g3`$ and $`2d\frac{g+3}{2}`$, and let $`S`$ be a $`K3`$ surface with $`\mathrm{Pic}S=𝐙L𝐙E`$, where $`L^2=2(g1)`$, $`E.L=d`$ and $`E^2=0`$. Then $`L`$ is base point free and for any smooth curve $`C|L|`$ we have

$$\mathrm{Cliff}C=d2\frac{g1}{2}$$

and $`\mathrm{Cliff}C`$ is computed by the pencil $`𝒪_C(E)`$.

To prove this proposition, we first need the following basic existence result:

###### Lemma 2.2.

Let $`g3`$ and $`d2`$ be integers. Then there exists a $`K3`$ surface $`S`$ with $`\mathrm{Pic}S=𝐙L𝐙E`$, such that $`L`$ is base point free and $`E`$ is a smooth curve, $`L^2=2(g1)`$, $`E.L=d`$ and $`E^2=0`$.

###### Proof.

By \[Kn2, Prop. 4.2\], we can find a $`K3`$ surface $`S`$ with $`\mathrm{Pic}S=𝐙L𝐙E`$, with intersection matrix

$$\left[\begin{array}{cc}L^2& L.E\\ E.L& E^2\end{array}\right]=\left[\begin{array}{cc}2(g1)& d\\ d& 0\end{array}\right]$$

and such that $`L`$ is nef. This is a consequence of the lattice theory in \[Mo\], which again follows from the surjectivity of the period map. If $`L`$ is not base point free, there exists by standard results on linear systems on $`K3`$ surfaces (see e.g. \[SD, 2.7\] or \[Kn1, Thm. 1.1\]) a curve $`B`$ such that $`B^2=0`$ and $`B.L=1`$. An easy calculation, writing $`BxL+yE`$ for two integers $`x`$ and $`y`$, shows that this is impossible. By \[Kn2, Proposition 4.4\], we have that $`|E|`$ contains a smooth curve. ∎

###### Proof of Proposition 2.1.

Let $`S`$, $`L`$ and $`E`$ be as in Lemma 2.2, with $`d\frac{g+3}{2}`$. Note that since $`E`$ is irreducible, we have $`h^1(E)=0`$. Furthermore, Riemann-Roch gives $`\chi (LE)=\frac{1}{2}(LE)^2+2=g+1d\frac{g1}{2}1`$, whence by Serre duality either $`h^0(LE)1`$ or $`h^0(EL)1`$ (but not both simultaneously). Since $`(EL).L=d2g+2<0`$, we have $`h^0(LE)1`$. If $`g4`$, we even have $`h^0(LE)2`$.

By the cohomology of the short exact sequence

$$0𝒪_S(EL)𝒪_S(E)𝒪_C(E)0,$$

where $`C`$ is any smooth curve in $`|L|`$, we find that $`h^0(𝒪_C(E))h^0(E)=2`$ and $`h^1(𝒪_C(E))=h^0(LE)`$, so $`𝒪_C(E)`$ contributes to the Clifford index of $`C`$ (if $`g4`$) and

$$c:=\mathrm{Cliff}C\mathrm{Cliff}𝒪_C(E)E.LE^22=d2<\frac{g1}{2}.$$

If $`c=\frac{g1}{2}`$, there is nothing more to prove.

If $`c<\frac{g1}{2}`$, then by \[Ma, (2.3)\] and \[Kn1, Lemma 8.3\] there exists an effective divisor $`D`$ on $`S`$ satisfying

(1) $`h^0(𝒪_C(D))=h^0(D)2,h^1(𝒪_C(D))=h^0(LD)2,`$
(2) $`h^1(D)=h^1(LD)=0\text{ and}`$
(3) $`c=\mathrm{Cliff}𝒪_C(D)=\mathrm{Cliff}𝒪_C(LD)=D.LD^22`$
(this is a consequence of the result of Green and Lazarsfeld \[G-L\] mentioned above).

Since both $`D>0`$ and $`LD>0`$ and $`E`$ is nef, we must have

$$D.E0\text{ and }(LD).E0.$$

Writing $`DxL+yE`$ this is equivalent to

$$dx0\text{ and }d(1x)0,$$

which gives $`x=0`$ or $`1`$. These two cases give, respectively, $`D=yE`$ and $`LD=yE`$. Since $`h^1(yE)=y1`$ by \[SD, Prop. 2.6\], it follows by (2) that $`y=1`$ and $`DE`$ or $`LDE`$. Hence $`c=\mathrm{Cliff}𝒪_C(E)=E.LE^22=d2`$ by (3). By Riemann-Roch and (1) we also have $`h^0(𝒪_C(E))=h^0(E)=\frac{1}{2}E^2+2=2`$, so $`𝒪_C(E)`$ is a pencil. ∎

This concludes the proof of Theorem 1.1.


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# Wide Field H-R diagrams of Local Group Dwarf Galaxies

## 1. Introduction

The work presented here is part of an ongoing project to determine the star formation and chemical enrichment history of Local Group dwarf galaxies. By means of CCD observations obtained with the WFI camera at the MPG/ESO 2.2m telescope at La Silla, Chile, the different stellar populations in the dwarf spheroidal (dSph) galaxies Sextans, Sculptor, Leo I, Carina, Fornax and in the dwarf irregular NGC 6822 have been studied. Here we highlight the main results obtained for the Sextans and Leo I dwarf spheroidals.

## 2. Stellar Populations in the Sextans dwarf spheroidal

Discovered by Irwin et al. (), the Sextans dSph galaxy is a perfect target for wide field observation, because of its low stellar density and large extent (see Irwin & Hatzidimitriou ). Colour-magnitude diagrams of the galaxy were presented by Mateo et al. () and by Mateo, Fischer, & Kreminski (), the latter in a search for RR Lyrae variables. Their diagrams showed, in addition to a predominantly old population, a large number of stars brighter than the main sequence turn off of a $`10`$ Gyr old population, temptatively identified as a minor intermediate age component. Both studies resulted in a metallicity determination around \[Fe/H\]$`=1.6`$. Photometry in the Washington system was obtained by Geisler & Sarajedini (), yielding a metallicity of \[Fe/H\]$`=2.0`$. A wide field colour-magnitude diagram was presented by Pancino, Bellazzini, & Ferraro (this conference), suggesting the possible presence of a double population of stars at metallicities of \[Fe/H\]$`2.5`$ and \[Fe/H\]$`1.8`$. Spectroscopy of red giants was obtained by Suntzeff et al. () and by Shetrone, Côté, & Sargent (). Using the Ca II infrared triplet, both studies resulted in a value of about \[Fe/H\]$`=2.0`$, with an intrinsic abundance spread of 0.2 dex.

Two questions were left open by previous studies: the first is the determination of the metal content of this galaxy; the second is the nature of the stars brighter than the main sequence turn off. The observations presented here (Fig.1) cover the widest area ever observed ($`0.5`$ square degrees) and reach down to magnitude V=24 (50% completeness level).

### 2.1. The metal content of Sextans

These data allowed us to measure Sextans metallicity from the comparison of the observed RGB with fiducial ridge lines of Galactic globular clusters. Using the method suggested by Saviane et al. (), based on iterative and simultaneous fitting of distance, metallicity, and reddening, a value of $`[\mathrm{Fe}/\mathrm{H}]=1.91\pm 0.16`$ was derived. The intrinsic width of the RGB implies a metallicity dispersion of 0.2 dex. Both values are in agreement with previous spectroscopic determination obtained with the Ca II infrared triplet.

### 2.2. The nature of the “blue-stragglers”

Mateo et al. () suggested that the large number of stars brighter than the main sequence turn off may be explained by the presence of a minor intermediate age population. Alternatively, these could be old stars like those found in Galactic globular clusters, in which case we expect them to be centrally concentrated. To discriminate between these two hypotheses, we analyzed the spatial distribution of these stars. No evidence of central concentration could be found. Further, the intermediate age case was tested by means of simulated diagrams obtained using the ZVAR code (G. Bertelli 1997, unpublished).

Our conclusion is that these stars most likely represent a secondary star formation episode, since (a) the number of stars brighter than the main sequence turn off is larger than in most globular clusters, and (b) there are no signs of central concentration of these stars. Indeed, Sextans is a very low concentration system that is unlikely to form a large number of blue stragglers. According to our analysis, Sextans started forming stars at an early epoch ($`13÷15`$ Gyr ago) and formed most of its stars in this first episode. A second episode of star formation happened about 5 Gyr ago, in which up to 5 % of the mass in stars was formed.

## 3. Tracing the old population in Leo I: the RR Lyrae variables

With its predominantly young and intermediate age population and seeming lack of an old component, Leo I was long thought to be an exception in the general picture of the Local Group dwarfs.

However, an old population has been revealed by a horizontal branch extended from blue to red (Held et al. ). Given the presence of this extended HB and the low metallicity of the system (\[Fe/H\]$`2`$, Lee et al. ), one would naturally expect to find RR Lyrae. Indeed, a significant population of RR Lyrae variables was discovered using a time series of 62 WFI camera images of the galaxy (Held et al. ). Full coverage of the light variations and pulsation periods have been obtained for 54 of the 74 candidates we found. 47 of them are Bailey ab-type RR Lyrae and 7 are c-type. Figure 2 shows the location of the detected variable stars in the colour-magnitude diagram of Leo I from the data of CCD No. 6. The average period of the Leo I RRab variables is $`P_{ab}=0.^\mathrm{d}60`$, and the minimum period is $`0.^\mathrm{d}54`$. The pulsational properties of the RR Lyrae’s qualify Leo I as a system intermediate between Oosterhoff I and Oosterhoff II clusters, similar in this respect to other dwarf galaxies in the Local Group and to the LMC. Using Sandage (1993) formula, the average period of the ab-type RR Lyrae’s provides an independent estimate of the metallicity for the old population: \[Fe/H\]$`=1.82`$, although a significant spread in metallicity seems to be present. From the mean magnitude of the RR Lyrae’s a distance modulus of $`(mM)_0=22.04\pm 0.12`$ has been estimated using the metallicity value derived in this work. These results are in excellent agreement with our recent metallicity and distance determinations on a different data set (Momany et al. 2001, in preparation).


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# Two-dimensional electron gas: correlation energy versus density and spin polarization

## I Introduction

The ideal two-dimensional electron gas (2DEG) is a simple model in which $`N`$ strictly 2D electrons are confined in a square of surface $`S`$ (periodically repeated in space) and interact via a $`1/r`$ potential within a uniform, rigid neutralizing background. When studying this model, one is usually interested in its macroscopic properties, i.e., the thermodynamic limit ($`N,S\mathrm{}`$ keeping $`n=N/S`$ constant) of its extensive physical quantities per particle. Two parameters are enough to define the zero-temperature phase diagram of the 2D electron gas, namely the density parameter $`r_s=1/\sqrt{\pi n}a_B`$ (where $`n`$ is the density and $`a_B`$ the Bohr radius) and the spin polarization $`\zeta =(n_{}n_{})/n`$, where $`n_{()}`$ is the density of spin-up (down) electrons.

The model itself is interesting, since it can provide information about electrons confined in two dimensions realized in semiconductor heterostructures ando . Moreover, just like the three-dimensional case, the correlation energy of the 2D electron gas as a function of density $`r_s`$ and spin polarization $`\zeta `$ provides the local-spin-density (LSD) energy functional for density functional calculations of 2D systems. Currently, 2D LSD functionals are based on parametrized diffusion Quantum Monte Carlo (DMC) data TC  at $`\zeta =0`$ and $`\zeta =1`$ usanoTCePZlike ; usanoTC ; DFT2D ; TCperB0 . At intermediate spin polarizations, $`0<\zeta <1`$, an exchange-like interpolation is often used usanoTCePZlike .

We have recently presented new DMC simulations for a wide range of electron densities $`r_s`$ and spin polarizations $`\zeta `$ noi . The direct DMC calculation of the $`\zeta `$ dependence is new and provides a reliable basis for building an LSD energy functional for 2D systems. In this work we present and discuss an accurate parametrization of these new data as a function of $`r_s`$ and $`\zeta `$. This new parametrization accurately reproduces the $`\zeta `$ dependence of the DMC data and includes most of the known high- and low-density limits. We also compare the corresponding correlation potential to previous approximations, finding significant discrepancies at $`\zeta 0`$.

Hartree atomic units are used throughout this work.

## II Diffusion Monte Carlo data

Our calculations use standard fixed–node diffusion Monte Carlo (FN-DMC) mitas , which projects the lowest-energy eigenstate $`\mathrm{\Phi }`$ of the many-body Hamiltonian with the boundary condition that $`\mathrm{\Phi }`$ vanishes at the nodes of a trial function $`\mathrm{\Psi }`$. Details of the simulation are similar to those of Ref. varsano ; further details can be found in Ref. noi . For each of the densities corresponding to $`r_s=1,2,5,10`$ we have considered about 20 values of $`N`$ and 10–12 polarizations $`\zeta `$. For the densities $`r_s=20`$ and 30 we have used the data of Ref. varsano . We have also computed the energy at $`r_s=40`$ for $`\zeta =1`$. To estimate the difference $`\mathrm{\Delta }`$ between the energy $`ϵ_N(r_s,\zeta )`$ of the finite system and its thermodynamic limit $`ϵ(r_s,\zeta )`$ we adopted a new strategy. Rather than a separate size extrapolation for each density based on variational energies TC ; rapisarda ; kwon , we performed a global fit directly based on FN-DMC energies, which exploits two physically motivated ingredients: (i) the Fermi-liquid-like size correction ceperley78

$$\mathrm{\Delta }(r_s,\zeta ,N)=ϵ_N(r_s,\zeta )ϵ(r_s,\zeta )=\delta (1+\lambda \zeta ^2)[t_N(r_s,\zeta )t_s(r_s,\zeta )](\eta +\gamma \zeta ^2)/N$$
(1)
($`t_N`$ and $`t_s`$ are the Fermi energies of $`N`$ and $`\mathrm{}`$ particles, respectively, and $`\delta ,\lambda ,\eta ,\gamma `$ are $`r_s`$-dependent parameters); (ii) an analytic expression for $`ϵ(r_s,\zeta )`$, detailed in the next section, which involves 12 more free parameters.

The only uncontrolled source of error, the fixed–node approximation, depends on the nodal structure of $`\mathrm{\Psi }`$. We choose a Slater-Jastrow trial function with plane waves (PW) as single orbitals. However, within the fixed-node approximation, better results are obtained with backflow (BF) correlations in the wave function kwon . Since simulations with the BF wave function are considerably more demanding than with PW determinants, we calculated BF energies only for $`\zeta =0,N=58`$ and $`\zeta =1,N=57`$ for each density. For other values of $`N`$ and $`\zeta `$ the effect of backflow is estimated as a quadratic interpolation in $`\zeta `$ and appended to PW energies, under the further assumption that the size dependence be the same for BF and PW noi .

## III Analytic model for the correlation energy

In this section we present our parametrization of the correlation energy of the 2D gas as a function of $`r_s`$ and $`\zeta `$. We first discuss the $`\zeta `$ dependence at a given fixed density, then our choice for the $`r_s`$ dependence is presented, and finally we impose the exact high- and low-density limits to our functional form.

### III.1 Spin-polarization dependence

We first noticed that, for $`r_s5`$, the $`\zeta `$ dependence of the exchange-correlation energy $`ϵ_{xc}=ϵt_s`$ of our DMC data is accurately described by a biquadratic form, $`c_0(r_s)+c_1(r_s)\zeta ^2+c_2(r_s)\zeta ^4`$ (see also Ref. varsano ). On the other hand, the known high-density limit mike ,

$$ϵ_{xc}(r_s0,\zeta )=ϵ_x(r_s,\zeta )+a_0(\zeta )+b_0(\zeta )r_s\mathrm{ln}r_s+O(r_s),$$
(2)
contains non-negligible contributions from higher powers of $`\zeta `$: the dominating exchange term $`ϵ_x`$ goes like $`(1+\zeta )^{3/2}+(1\zeta )^{3/2}`$, and the constant term $`a_0(\zeta )`$ is well fitted by an eighth-degree polynomial function of $`\zeta `$ mike . Since we want to interpolate the energy between high and low density, we choose a functional form which quenches the contributions to $`ϵ_x`$ beyond fourth order in $`\zeta `$ as $`r_s`$ increases,

$$ϵ_c(r_s\zeta )=\left(e^{\beta r_s}1\right)ϵ_x^{(6)}(r_s,\zeta )+\alpha _0(r_s)+\alpha _1(r_s)\zeta ^2+\alpha _2(r_s)\zeta ^4,$$
(3)
where

$$ϵ_x^{(6)}(r_s,\zeta )=ϵ_x(r_s,\zeta )(1+\frac{3}{8}\zeta ^2+\frac{3}{128}\zeta ^4)ϵ_x(r_s,0)$$

is the Taylor expansion of $`ϵ_x`$ beyond fourth order in $`\zeta `$. Since the first term in the righ-hand-side of of Eq. (3) contains power 6 and higher of $`\zeta `$, it is immediate to identify the function $`\alpha _0(r_s)`$ as the correlation energy at zero polarization,

$$\alpha _0(r_s)=ϵ_c(r_s,0).$$

Furthermore,

$$2\alpha _1(r_s)=\frac{^2}{\zeta ^2}ϵ_c(r_s,\zeta )|_{\zeta =0}$$

gives the spin stiffness, and

$$24\alpha _2(r_s)=\frac{^4}{\zeta ^4}ϵ_c(r_s,\zeta )|_{\zeta =0}.$$

### III.2 Density dependence

We have now to fix the $`r_s`$ dependence of the functions $`\alpha _i`$. We generalize the Perdew and Wang PW92  form (designed for the three-dimensional gas) to the 2D case as follows

$$\alpha _i(r_s)=A_i+(B_ir_s+C_ir_s^2+D_ir_s^3)\mathrm{ln}\left(1+\frac{1}{E_ir_s+F_ir_s^{3/2}+G_ir_s^2+H_ir_s^3}\right).$$
(4)
This form possesses the small- and large-$`r_s`$ expansions:

$`\alpha _i(r_s0)`$ $`=`$ $`A_iB_ir_s\mathrm{ln}r_s+O(r_s)`$ (5)
$`\alpha _i(r_s\mathrm{})`$ $`=`$ $`A_i+{\displaystyle \frac{D_i}{H_i}}+\left({\displaystyle \frac{C_i}{H_i}}{\displaystyle \frac{D_iG_i}{H_i^2}}\right){\displaystyle \frac{1}{r_s}}{\displaystyle \frac{D_iF_i}{H_i^2}}{\displaystyle \frac{1}{r_s^{3/2}}}+O\left({\displaystyle \frac{1}{r_s^2}}\right),`$ (6)
and it thus has the correct high- and low-density behavior mike ; bonsall , provided that the constraint $`A_i+D_i/H_i=0`$ is imposed.

### III.3 Exact Limits

Our $`ϵ_c(r_s,\zeta )`$ has the correct functional form for small and large $`r_s`$; it is now straightforward to impose most of the known quantitative constraints. We constrain our $`ϵ_c(r_s,\zeta )`$ to fulfill: (i) the requirement that the exact values HD ; mike  of $`a_0(\zeta )`$ and $`b_0(\zeta )`$ at $`\zeta =0`$ and $`\zeta =1`$ in the small-$`r_s`$ expansion of Eq. (2) are recovered, which implies

$`A_0`$ $`=`$ $`0.1925`$ (7)
$`B_0`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{3\pi }}(103\pi )`$ (8)
$`A_0+A_1+A_2+a_x\beta (1)`$ $`=`$ $`0.039075`$ (9)
$`B_0+B_1+B_2`$ $`=`$ $`{\displaystyle \frac{103\pi }{12\pi }},`$ (10)
where

$`(\zeta )`$ $`=`$ $`(1+\zeta )^{3/2}+(1\zeta )^{3/2}\left(2+\frac{3}{4}\zeta ^2+\frac{3}{64}\zeta ^4\right)`$ (11)
$`a_x`$ $`=`$ $`{\displaystyle \frac{4}{3\pi \sqrt{2}}};`$ (12)
(ii) the requirement that the total energy $`ϵ(r_s,\zeta )`$ be independent of $`\zeta `$ for $`r_s\mathrm{}`$ up to order $`O(r_s^2)`$, thus recovering the low-density behavior $`ϵm/r_s+n/r_s^{3/2}+O(r_s^2)`$ bonsall  with positive $`m`$ and $`n`$ independent of $`\zeta `$. We thus have

$`A_i+{\displaystyle \frac{D_i}{H_i}}=0`$ (13)
$`{\displaystyle \frac{C_1}{H_1}}{\displaystyle \frac{D_1G_1}{H_1^2}}={\displaystyle \frac{3}{4}}a_x`$ (14)
$`{\displaystyle \frac{C_2}{H_2}}{\displaystyle \frac{D_2G_2}{H_2^2}}={\displaystyle \frac{3}{64}}a_x`$ (15)
$`F_1=F_2=0.`$ (16)
We also fixed $`A_1`$ according to the high-density limit of the spin susceptibility HD ; mike , and $`G_2=0`$ since it turned out to be an irrelevant parameter in our fitting procedure. In this way, we have built an analytic model which interpolates between the exact high- and low-density limits and has 12 free parameters to be fixed by a best fit to our diffusion Monte Carlo data. We then perform a global fit $`(r_s,\zeta ,N)`$, which also includes the infinite size extrapolation of Eq. (1), to our data set (122 data for $`1r_s40`$, $`0\zeta 1`$, and $`21N114`$). In this way we fix the values of 36 free parameters, 24 of which disappear from the final analytic expression of $`ϵ_c`$ since they only concern the $`N\mathrm{}`$ extrapolation. This fit yields a reduced $`\chi ^2`$ of 3.8. The optimal values of the parameters which yield the model for $`ϵ_c`$ of the infinite system are reported in Table 1.

## IV LSD correlation potential

The 2D LSD correlation potential $`\mu _c^\sigma `$ for electrons of spin $`\sigma `$ is given by

$$\mu _c^\sigma (r_s,\zeta )=\frac{[nϵ_c(r_s,\zeta )]}{n_\sigma }=ϵ_c(r_s,\zeta )\frac{r_s}{2}\frac{ϵ_c(r_s,\zeta )}{r_s}(\zeta \mathrm{sgn}\sigma )\frac{ϵ_c(r_s,\zeta )}{\zeta },$$
(17)
where $`\mathrm{sgn}\sigma `$ is $`+1`$ for spin-$``$ electrons and $`1`$ for spin-$``$ electrons. From our parametrization of $`ϵ_c(r_s,\zeta )`$ we get:

$$\frac{ϵ_c(r_s,\zeta )}{r_s}=a_x(\zeta )\frac{\left[e^{\beta r_s}(1+\beta r_s)1\right]}{r_s^2}+\alpha _0^{}(r_s)+\alpha _1^{}(r_s)\zeta ^2+\alpha _2^{}(r_s)\zeta ^4,$$
(18)
where $`(\zeta )`$ and the constant $`a_x`$ are given by Eqs. (11) and (12), respectively, and

$`\alpha _i^{}(r_s)`$ $`=`$ $`{\displaystyle \frac{d\alpha _i}{dr_s}}=(B_i+2C_ir_s+3D_ir_s^2)\mathrm{ln}\left[1+{\displaystyle \frac{1}{f_i(r_s)}}\right]{\displaystyle \frac{(B_i+C_ir_s^2+D_ir_s^3)f_i^{}(r_s)}{f_i(r_s)[f_i(r_s)+1]}}`$ (19)
$`f_i(r_s)`$ $`=`$ $`E_ir_s+F_ir_s^{3/2}+G_ir_s^2+H_ir_s^3`$ (20)
$`f_i^{}(r_s)`$ $`=`$ $`E_i+\frac{3}{2}F_ir_s^{1/2}+2G_ir_s+3H_ir_s^2.`$ (21)
The derivative w.r.t. $`\zeta `$ is simply

$`{\displaystyle \frac{ϵ_c(r_s,\zeta )}{\zeta }}`$ $`=`$ $`{\displaystyle \frac{a_x}{r_s}}\left(1e^{\beta r_s}\right)^{}(\zeta )+2\alpha _1(r_s)\zeta +4\alpha _2(r_s)\zeta ^3`$ (22)
$`^{}(\zeta )`$ $`=`$ $`\frac{3}{2}\left(\sqrt{1+\zeta }\sqrt{1\zeta }\right)\frac{3}{2}\zeta \frac{3}{16}\zeta ^3.`$ (23)
It is interesting to compare our correlation potential with the approximations used in previous LSD calculations in two dimensions. The most used 2D LSD functional is the one given by Tanatar and Ceperley TC , who performed diffusion Monte Carlo simulations at $`\zeta =0`$ and $`\zeta =1`$, and gave an analytic fit of the corresponding correlation energies. For the $`\zeta `$ dependence, many authors usanoTCePZlike  used the exchange-like approximation

$$ϵ_c(r_s,\zeta )=ϵ_c(r_s,0)+\frac{\left[(1+\zeta )^{3/2}+(1\zeta )^{3/2}2\right]}{2^{3/2}2}[ϵ_c(r_s,1)ϵ_c(r_s,0)].$$
(24)
In Fig. 1 we compare our correlation potential (as a function of $`r_s`$ and for three different values of the spin polarization $`\zeta `$) with this widely used Tanatar-Ceperley-plus-exchange-like correlation potential. One can see that, while for $`\zeta =0`$ the two potentials are almost indistinguishable, for $`\zeta 0`$ there are significant discrepancies: at $`\zeta =1`$, the difference between the two potentials is $``$ 30% at $`r_s=1`$; for lower densities this difference is lower, being 15% at $`r_s=4`$ and 7% at $`r_s=10`$. At $`\zeta =1`$ the discrepancies do not in fact depend on the exchange-like choice for the $`\zeta `$ dependence: they are exclusively due to the corresponding correlation energy of Tanatar and Ceperley, which differs from ours between 35% and 4% for $`r_s[0,10]`$. To test the intrinsic quality of the exchange-like interpolation against our new $`\zeta `$-interpolation scheme, we plugged into Eq. (24) our new correlation energies at $`\zeta =0`$ and $`\zeta =1`$. As shown in Fig. 1 of Ref. noi , the $`\zeta `$ dependence of QMC data is rather different, especially at lower densities: at the density of the transition to the fully polarized gas, $`r_s26`$, the exchange-like interpolation predicts an energy barrier between the $`\zeta =0`$ and the $`\zeta =1`$ phases which is more than an order of magnitude higher than the QMC result.

Our correlation energy which at $`\zeta =1`$ is, as said, quite different from the Tanatar-Ceperley TC  value, should be much closer to the true one since (i) we included the effect of backflow on the nodes, (ii) we imposed the exact high-density limit, and (iii) the infinite size extrapolation is directly performed on a DMC data set.

## V Summary and conclusions

We have presented a new, reliable, LSD functional for 2D systems, based on a new set of DMC data for a wide range of electron densities and spin polarizations, and on an analytic form which efficiently reproduces these data and includes most of the known high- and low-density limits. A comparison of the corresponding correlation potential with previous approximations show, for $`\zeta 0`$, differences up to 30% for $`r_s[0,10]`$.

## Acknowledgements

We acknowledge partial financial support from MURST (the Italian Ministry for University, Research and Technology) through COFIN99.

## captions

* Table I - Optimal fit parameters for the correlation energy, as parametrized in Eqs. (3) and (4). Values labelled with  are obtained from exact conditions. The parameter $`D_i=A_iH_i`$ is not listed (see text).
* Figure 1 - Correlation potential for spin-up electrons as a function of the density parameter $`r_s`$ and for three different values of the spin polarization $`\zeta `$. The present result is compared with the exchange-like interpolation usanoTCePZlike  applied to the Tanatar and Ceperley data TC .


text:
# Mini-stop bands in single-defect photonic crystal waveguides

\[

## Abstract

We numerically study single-defect photonic crystal waveguides obtained from a triangular lattice of air holes in a dielectric background. It is found that, for medium-high air filling ratios, the transmission has very small values in narrow frequency regions lying inside the photonic band gap - the so-called mini-stop bands. Two types of mini-stop bands are shown to exist; one of which is due to the multimode nature of the waveguide. Their dependence on the length of the waveguide and on the air filling ratio is presented.

\]

Photonic band gap (PBG) materials, also known as photonic crystals (PCs), have been extensively studied recently because of their ability to control the propagation of light. A very promising application of PBGs is for improving the performance of waveguides. A photonic crystal waveguide is basically a PC with a linear defect, which allows the propagation of light in a specific direction. PC waveguides provide a superior guiding mechanism with respect to dielectric or metallic waveguides since they are ideally loss-less, because of the PBG properties. Guiding the light without losses, and even through sharp corners using two-dimensional (2D) PCs was studied theoretically and experimentally, both in microwaves and in optical regimes. To eliminate out-of-plane losses in 2D PC structures, one has to use a index-guiding mechanism in the vertical direction.

Detailed numerical studies of straight PC waveguides of different widths, in a high dielectric background and in air, have revealed that a complete frequency gap, called mini-stop band (MSB) or mode-gap, exists for the guided modes of the waveguide. The term MSB refers to an anti-crossing mechanism between guided modes of different order; whereas the term mode-gap is used for the band splitting of the folded guided mode at the edge of the one-dimensional (1D) Brillouin zone. Indeed, a straight PC waveguide is actually a system with a discrete periodicity along the waveguide’s axis, in which the 1D periodic potential given by the PC may produce mode couplings whenever the Bragg condition is fulfilled. Existence of MSBs has also been experimentally demonstrated by Olvier et al. for waveguides in GaAs based PC heterostructures. In all of the previous studies no MSBs were observed for the 2D PC waveguide, which has one row of cylinders missing (single-defect waveguide). We adopt the term MSB to refer both the anti-crossing and the band splitting of a folded mode.

The purpose of this work is to investigate the single-defect PC waveguide for a triangular lattice of air holes in a dielectric background, showing the occurrence of MSBs. Their dependence on the length of the waveguide and on the air filling ratio will be presented and connections with the Fabry-Perot modes of the 1D cavity made of the linear defect will be discussed. The dielectric constant $`ϵ`$ of the background is chosen to be 11.56, which corresponds to GaAs at the wavelength $`\lambda `$ of $`1.55\mu m`$. The 2D PC has a gap for the TE mode, whose width depends on the air filling ratio $`f`$. TE is the mode which has the magnetic field parallel to the axes of the air cylinders. One can easily create a waveguide by removing a row of air holes. This structure is shown in Fig. 1, where $`a`$ is the lattice constant and $`w`$ is the width of the waveguide. The waveguide has variable length in the dense $`\mathrm{\Gamma }K`$ direction ($`\widehat{𝐱}`$ direction). The field confinement in the perpendicular $`\widehat{𝐲}`$ direction ($`\mathrm{\Gamma }M`$) is provided by 5 PC rows arranged at both sides of the waveguide. Numerical results have been obtained with a 2D finite-difference time-domain (FDTD) method, implemented with Liao absorbing boundary conditions. The numbers 1 and 2 in Fig. 1 represent the positions of the FDTD source: position 1(2) means transmission along the $`\widehat{𝐱}(\widehat{𝐲})`$ direction.

In Fig. 2, we present the results for the case of $`f=60\%`$ for both the perfect periodic case, as well as the waveguide case (source in position 1). Inside the gap of the periodic photonic crystal, the transmission coefficient of the waveguide is above 80%, for almost all frequencies. Notice that there are two frequencies $`\nu _1=0.321,\nu _2=0.377`$ (units of $`c/a`$), where the transmission is low. We attribute these gaps in the transmission to MSBs, i.e. gaps in the dispersion relation. Notice also, that, as we increase the length of the waveguide, both the drops of the MSBs get larger, as expected. On the other hand, for frequencies corresponding to a guided mode, the transmission is independent of the length of the waveguide. Since the size of the PBG and the width $`w`$ are related to $`f`$, we have addressed the spectral behaviour of the transmission for different values of $`f`$.

In Fig. 3, we plot the width of the gap for the periodic PC, as well as the frequencies $`\nu _1`$ and $`\nu _2`$ of the two MSBs versus $`f`$. From Fig. 3, one sees that for small $`f`$, there is no MSB inside the gap of the periodic system. This is the reason that no MSBs were seen in previous studies of single-defect PC waveguides. Notice that for large $`f`$, more than two MSBs are seen. These additional MSBs present a dispersion with $`f`$ similar to the MSBs found for $`f=60\%`$.

To understand the character of the MSBs, we plot in Fig. 4 the intensity of the electric field $`|E^2|`$ at the mid-gap frequency for the low- and high-frequency MSB for the case $`f=60\%`$. In Fig. 4(a), the profile extends all over the waveguide and it is a “Bloch-like” wave, similar to the pattern of the fundamental guided mode. However, it slowly decays as the field propagates through the waveguide. Notice that the PC waveguide is a 1D periodic system with a unit cell of length $`a`$, whose reduced Brillouin zone is $`(0,\pi /a)`$. The modulated dielectric constant of the PC, in addition to the PBG confinement, entails also a periodic potential, which shall couple guided modes satisfying the Bragg condition.

Returning to Fig. 4(a), if one counts the nodes in the field pattern along $`\widehat{𝐱}`$, it is found that the wavelength is roughly equal to $`a`$; i.e. the unfolded wave-vector $`k`$ is $`2\pi /a`$, corresponding to $`k=0`$ in the first Brillouin zone. At $`k=0`$, the periodic potential couples the two counterpropagating fundamental modes ($`k=\pm 2\pi /a`$), which would be otherwise degenerate. Therefore, with Fig. 2 and Fig. 4(a) in mind, we recognize this MSB as the gap in the folded fundamental guided mode for $`k=0`$.

The profile shown in Fig. 4(b) is completely different than that shown in Fig. 4(a). The electric field is now strongly localized and has nodes along $`\widehat{𝐲}`$. Above the frequency of the MSB, the field pattern returns to be that of the fundamental guided mode. This suggests the existence of another gap in the dispersion relation of the fundamental mode. According to Fig. 4, the origin of the high-frequency MSB cannot have the same nature of the low-frequency MSB, otherwise the field patterns would be similar. We suspect that this MSB is due to a coupling (anti-crossing) between the fundamental mode and a higher mode. To check this idea, we have to find evidence of at least one higher guided mode at frequencies inside the PBG. Since there is a correspondence between the cut-off frequency of a guided mode and the resonant frequency of a Fabry-Perot mode, the search for cavity modes indirectly proves the existence of guided modes.

The PC waveguide of Fig. 1 can be seen as a 1D cavity when the source is in position 2, see Fig. 1, and the progagation is along the $`\widehat{𝐲}`$ direction. We have calculated the transmission coefficient for such 1D cavity and show the results in Fig. 5. As one can clearly see, there are two peaks in the transmission, which correspond to two cavity modes. The high frequency peak is very close to the MSB; the low-frequency peak does not align with any MSB. Looking at the field patterns of the cavity modes, we indeed find that the high-frequency peak has the same symmetry and the same number of nodes as the field for the MSB at $`\nu _2`$. We infer that the MSB stems from the anti-crossing between the fundamental mode and the higher mode with a cut-off frequency given by the corresponding cavity mode. The low-frequency cavity mode is odd with respect to the $`\widehat{𝐱}`$ axis; for the PC waveguide of Fig. 1 the odd modes cannot couple to even modes. This is the reason for the absence of a MSB close to the “odd” resonant frequency.

To give more insight of the MSBs, we have also calculated the band structure for the even TE modes of the waveguide shown in Fig. 1, with $`f=60\%`$. The results are plotted in Fig. 6. The horizontal axis is the wavector in the direction of the guide, and the band structure is presented in the reduced Brillouin zone scheme. The gray areas are the projections of every mode in the band structure of the perfect crystal. We focus only on the guided modes ranging in the PBG frequencies. The low-frequency MSB is coming from the folding of the fundamental mode at $`k`$=0, as deducted from the previous field analysis. The high frequency MSB is coming from the anti-crossing between the fundamental and the higher order mode. This guided mode has a cut-off frequency $`\nu _c=0.378`$ and a small negative dispersion.
The weak depedence of the low-frequency MSB on f, shown in Fig. 3, relies on the fact that the fundamental mode is almost concentrated in the dielectric channel. Therefore, its dispersion relation feels the filling factor only through the width $`w`$; likewise is for the position of the low-frequency MSB. On the other hand, the higher modes are more extended in the PC region and their dispersion relation will be more sensitive to the filling ratio. The high-frequency MSB, which is an anti-crossing between two dispersion relations (fundamental mode-higher mode) will change its position according to the higher mode, which encounters the fundamental mode at higher frequencies as the filling ratio is increased. In other words, the fundamental mode is guided by the high index path, as for a dielectric waveguide, and the PBG is not important. On the contrary, the higher guided mode does exist because the field confinement is provided by the PBG.
We have undertaken dispersion relation calculations for values of $`f`$ where more than two MSBs exist. The higher-frequency MSB-1, see Fig. 3, is a band splitting of the fundamental mode at $`k=\pi /a`$, whereas the higher-frequency MSB-2 is not a neat MSB, but a more complicated coupling among the guided modes and the photonic bands at the bulk gap’s edge. Moreover, from transmission studies, we have noticed a similar behaviour for the first and third MSBs, and for the second and fourth MSBs respectively.

We have observed that the transmission through single-defect PC waveguides has very small values in narrow frequency regions, the so-called MSBs. There are two types of MSBs and they are due to the 1D periodic potential of the PC along the waveguide. One MSB comes from the splitting of the folded fundamental guided mode at the zone edge of the reduced Brillouin zone; the other one comes from the anti-crossing between the fundamental mode and the higher order mode. The fundamental mode is sustained by a index guiding mechanism, whereas the higher modes are distinctive of PC waveguides and they are confined by the PBG. This difference is found in the dependence of the MSBs’ position on the filling ratio as well as in the dispersion relation.

We would like to thank S. Foteinopoulou, L.C. Andreani and S.G. Johnson for helpful discussions. This work was supported by the IST project PCIC and NSF Grant No. INT-0001236. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. W-7405-Eng-82.