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# Symmetric periodic orbits for the 𝑛-body problem: some preliminary results

## 1 Introduction

Exact periodic solutions of the Newtonian $`n`$-body problem have long been a topic of interest, and not only among the specialists of celestial mechanics. The recently found “eight” choreography of Montgomery and Chenciner  has been the starting point of the numerical discovery by Simó and others of several interesting periodic orbits of the same kind, which are symmetric under the action of a finite group . In this note we simply define suitable actions of some finite groups on the configuration space and infer the existence of periodic orbits by the well-known variational approach. For details and further reading the reader is referred to . The most recent advances in this theory will appear in Chenciner’s papers for the ICM 2002 (see also ). We need to consider the assumption that the local minima of the Lagrangian action for the corresponding Bolza problem is collision-free. This has been proved to be true by Marshall (in a preprint) in case the symmetry group is cyclic and the potential is Newtonian; it deserves some effort to be proved in general. But in any case we can circumvent this problem by a strong–force perturbation of the potential. The paper is roughly structured as follows: we will prove rigorously (even if omitting full details, that can be find in the cited papers) some needed results, and then use numerical simulations to verify the collision assumption when needed and to compute the orbits. We obtain some non–trivial periodic orbits in the following cases.

(a) $`3`$-body with all equal masses: the Montgomery–Chenciner choreography (section 7.1).  (b) $`3`$-body with two equal masses: infinitely many periodic orbits (section 7.2 and figure 3). Among these, there are the orbits with all the three masses equal (figure 2).  (c) $`4`$-body with all equal masses: the method only yields some numerical examples (section 8.1), like the one in figure 4.  (d) $`4`$-body with two pairs of equal masses: an infinite family of solutions (section 8.3 and figure 5).  (e) $`4`$-body with all equal masses and an additional symmetry: an infinite family of periodic orbits (section 9.1, figures 6, 7).  (f) $`4`$-body with two pairs of equal masses and an additional symmetry: an infinite family (section 9.2, figure 8).  (g) Plane choreographies (“eight” shape) with $`n`$ odd equal masses (section 10, figures 9, 10).

Many of these orbits are well-known (but in general only numerically), other might not. This is an attempt —most far from being ultimate— to give a general method for proving the existence of such periodic orbits with variational methods combined with a computer–assisted proof. More general results (not confined to dihedral groups and without the collision assumption) will come in subsequent papers. Most of the ideas are borrowed from Susanna Terracini, who helped me to understand the problem and willingly shared her knowledge during several discussions on the topic. Sincere thanks are also due to Andrea Venturelli, who generously gave his much appreciated comments.

## 2 Preliminaries

Let $`n2`$ be the number of bodies in the Euclidean space $`V=E^k^k`$ of dimension $`k2`$. Here we consider the $`n`$-body problem with masses $`m_i`$, $`i=1,\mathrm{},n`$. Following the notation of , let $`𝒳`$ denote the subspace of $`V^n`$ of all points $`x=(x_1,x_2,\mathrm{},x_n)`$ such that $`_{i=1}^nm_ix_i=0`$, i.e., with center of mass in the origin $`O`$. Let $`\mathrm{\Delta }_{i,j}`$ denote the collision set in $`𝒳`$ of the $`i`$-th and the $`j`$-th particles, and $`\mathrm{\Delta }=_{i<j}\mathrm{\Delta }_{i,j}`$ the collision set in $`𝒳`$. Let $`U:𝒳`$ be the potential function

$$U(x)=\underset{i<j}{}\frac{1}{|x_ix_j|}.$$

We can consider also a deformation $`U_{\mathrm{sf}}`$ of $`U`$ in a small neighborhood of the collision set, so that $`U`$ satisfies the *strong force* condition. The kinetic energy, defined on the tangent bundle of $`𝒳`$, is $`K=_{i=1}^n{\displaystyle \frac{1}{2}}m_i|\dot{x}_i|^2`$, and the Lagrangian is $`L=K+U`$. Moreover $`I=_im_i|x_i|^2`$ is the moment of inertia with respect to the center of mass. Let $`T^1^2`$ denote the unit circle and $`\mathrm{\Lambda }=H^1(T^1,𝒳)`$ the Sobolev space of the $`L^2`$ loops $`T^1𝒳`$ with $`L^2`$ derivative. Then, the critical points of the positive-defined action functional $`𝒜:\mathrm{\Lambda }\{\mathrm{}\}`$ are periodic orbits of the Newtonian $`n`$-body problem; the action is defined by

((2.1))
$$𝒜(x)=_{T^1}L(x(t),\dot{x}(t))𝑑t$$

for every loop $`x=x(t)\mathrm{\Lambda }`$. The action functional is called *coercive* if it goes to infinity as the moment of inertia $`I`$ goes to infinity. (i.e., if the $`H^1`$-norm of $`x`$ goes to infinity).

Let $`G`$ be a finite group, acting on a space $`X`$. The space $`X`$ is then called *$`G`$-equivariant* space. We recall some standard notation. If $`HG`$ is a subgroup of $`G`$, then $`G_x=\{gG:gx=x\}`$ is termed the *isotropy* of $`x`$, or the *fixer* of $`x`$ in $`G`$. The space $`X^HX`$ consists of all the points $`xX`$ which are fixed by $`H`$, that is $`X^H=\{xX:G_xH\}`$. Given two $`G`$-equivariant spaces $`X`$ and $`Y`$, an *equivariant map* $`f:XY`$ is a map with the property that $`f(gx)=gf(x)`$ for every $`gG`$ and every $`xX`$. An equivariant map induces, by restriction to the spaces $`X^H`$ fixed by subgroups $`HG`$, maps $`f^H:X^HY^H`$.

## 3 Symmetry constraints

We give here an introduction to symmetry constraints which is slightly different than the well-known in the literature. Let $`G`$ be a finite group, $`\tau `$ an orthogonal representation of $`G`$ on $`T^1`$ and $`\rho `$ an orthogonal representation on the Euclidean space $`V`$. Furthermore, let $`\sigma `$ be a group homomorphism $`\sigma :G\mathrm{\Sigma }_n`$ from $`G`$ to the symmetric group on $`n`$ elements. Therefore we let $`G`$ act on the space $`V`$, on the time $`T^1`$ and on the set of indexes of the masses $`𝐧=\{1,2,\mathrm{},n\}`$. Let $`[𝐧]`$ denote the $`n`$-dimensional real vector space generated by the $`n`$ elements of $`𝐧`$, and $`_0[𝐧]`$ the linear subspace of elements with coordinates $`(\lambda _1,\lambda _2,\mathrm{},\lambda _n)`$ such that $`_{i=1}^nm_i\lambda _i=0`$. Given $`\sigma :G\mathrm{\Sigma }_n`$, $`G`$ acts on $`_0[𝐧]`$ by the action on $`𝐧`$, provided that $`\sigma (g)(i)=j`$ implies $`m_i=m_j`$ for every $`gG`$ and every $`i=1,\mathrm{},n`$. Two homomorphisms $`\sigma `$ and $`\sigma ^{}`$ yield the same real representation on $`_0[𝐧]`$ if they are conjugated by an element of $`\mathrm{\Sigma }_n`$, that is if one is obtained by permuting coordinates on the other. With an abuse of notation we call $`\sigma `$ the representation induced by the homomorphism $`\sigma `$. It is equivalent to the representation given by $`[N][1]`$ (in the representation ring of $`\mathrm{\Sigma }_n`$), where $`N`$ is the natural representation and $`1`$ the trivial representation. Now, since

$$𝒳V_{}_0[𝐧],$$

given $`\rho `$ and $`\sigma `$ we have an orthogonal action of $`G`$ on $`𝒳`$.

Furthermore, since $`G`$ acts on $`T^1`$ and on $`𝒳`$, then there is the standard diagonal action on the loop space $`\mathrm{\Lambda }`$, defined by $`x(t)gx(g^1t)`$. Let us note that the loops in $`\mathrm{\Lambda }`$ fixed by $`G`$ are the equivariant maps $`x:T^1𝒳`$. In this terminology, a *symmetry constraint* is a such action of $`G`$ on $`\mathrm{\Lambda }`$. Since the action functional is invariant with respect to the $`G`$-action, we have a restricted action

((3.1))
$$𝒜^G:\mathrm{\Lambda }^G\mathrm{\Lambda },$$

and the following proposition (Palais principle of symmetric criticality – see ).

###### (3.2) Lemma.

A critical point of $`𝒜^G`$ in $`\mathrm{\Lambda }^G`$ is a critical point of $`𝒜`$ on $`\mathrm{\Lambda }`$.

Now, the problem arises about which representations yield symmetry constraints that are sufficient to imply the existence of nontrivial (i.e., non-homographic) periodic solutions in the equivariant loops class. As shown by Chenciner in , we have to consider the problem of collisions, coercivity and non-triviality. We start by trying to see which conditions on $`\tau `$, $`\rho `$ and $`\sigma `$ might give the desired properties.

Let $`\mathrm{ker}\tau `$, $`\mathrm{ker}\rho `$ and $`\mathrm{ker}\sigma `$ be the kernels of the corresponding homomorphisms $`\rho :GO(k)`$, $`\tau :GO(2)`$ and $`\sigma :G\mathrm{\Sigma }_n`$. Without loss of generality we can assume that $`\mathrm{ker}\tau \mathrm{ker}\rho \mathrm{ker}\sigma =1`$. Moreover, assume that $`g\mathrm{ker}\tau \mathrm{ker}\rho `$: this implies that $`g\mathrm{ker}\sigma `$. Then, if $`x(t)`$ is an equivariant loop, then the restriction map $`x(t)^g:T^1=T_{}^{1}{}_{}{}^{g}𝒳^g`$ sends every point of $`T^1`$ to $`𝒳^g`$; since $`g\mathrm{ker}\rho `$ but $`g\mathrm{ker}\sigma `$, the space $`𝒳^g`$ consists entirely of collisions. Therefore we must have $`\mathrm{ker}\tau \mathrm{ker}\rho =1`$ in order to avoid necessary collisions.

Furthermore, assume that $`g\mathrm{ker}\tau \mathrm{ker}\sigma `$, and thus $`g\mathrm{ker}\rho `$. Again, every configuration in the orbit $`x(t)^g=x(t)`$ needs to belong to $`𝒳^g`$, which is nothing but the subspace of configurations of points in $`V^g`$, which is a linear proper subspace of $`V`$. Thus we can consider it as a sub-problem, and assume that $`\mathrm{ker}\tau \mathrm{ker}\sigma =1`$ as well.

Finally, consider $`g\mathrm{ker}\rho \mathrm{ker}\sigma `$. Its action on $`T^1`$ can be a rotation or a reflection. In case it is a rotation, we are considering $`n`$-bodies that actually tread the same loop more than once, and clearly the problem can be solved by solving the problem concerning loops with just one iteration. So, we can assume that every element of $`\mathrm{ker}\rho \mathrm{ker}\sigma `$ acts as a reflection on $`T^1`$. But if there are two distinct such elements $`g_1g_2\mathrm{ker}\rho \mathrm{ker}\sigma `$, then their product $`g_1g_2`$ would act as a rotation on $`T^1`$, hence $`g_1g_2`$ must be trivial, i.e., $`g_1=g_2^1=g_2`$. This implies that $`\mathrm{ker}\rho \mathrm{ker}\sigma `$ has at most one non-trivial element, that is it is a subgroup of order at most $`2`$. If $`\mathrm{ker}\rho \mathrm{ker}\sigma 1`$, then every loop in $`\mathrm{\Lambda }^G`$ can be decomposed as $`\gamma \gamma ^1`$, i.e., it is a loop that runs along a path $`\gamma `$ from $`g(0)`$ to $`\gamma (1)`$ in $`1/2`$ of the time, and then from $`\gamma (1)`$ to $`\gamma (0)`$ in the second half of the time interval.

###### (3.3) Remark.

The equivariant loops $`x\mathrm{\Lambda }^G`$ can be seen as $`G/\mathrm{ker}\tau `$-equivariant loops $`T^1𝒳^{\mathrm{ker}\tau }`$. Thus we can consider the same problem related to a finite subgroup of $`O(2)`$ (thus a subgroup of a dihedral group) and a linear subspace $`𝒳^{\mathrm{ker}\tau }𝒳`$. Moreover, if $`𝒳^{\mathrm{ker}\tau }\mathrm{\Delta }`$ then all the loops are just made of collision points. Therefore we assume that $`𝒳^{\mathrm{ker}\tau }\mathrm{\Delta }`$.

If for a choice of $`\sigma `$, $`\rho `$ and $`\tau `$ one of the following cases occurs, we say that the action of $`G`$ is *degenerate*.  (a) $`\mathrm{ker}\tau \mathrm{ker}\sigma \mathrm{ker}\rho 1`$.  (b) Every loop in $`\mathrm{\Lambda }^G`$ has collisions.  (c) There is a proper linear subspace $`S`$ of $`E^k`$ such that for every $`tT^1`$ and for every $`x\mathrm{\Lambda }^G`$, the body $`x_i(t)`$ belongs to $`S`$.  (d) For every loop $`x(t)`$ in $`\mathrm{\Lambda }^G`$ there is a loop $`y(t)`$ and $`k`$, $`k0,\pm 1`$, such that for every $`tT^1`$ we have $`x(t)=y(kt)`$.

###### (3.4) Lemma.

If the action of $`G`$ is non-degenerate, then $`G`$ is a finite subgroup of $`O(2)\times O(k)`$ and a finite subgroup of $`O(2)\times \mathrm{\Sigma }_n`$.

###### Proof.

Since $`\mathrm{ker}\tau \mathrm{ker}\rho =1`$, the homomorphism $`\tau \times \rho :GO(2)\times O(k)`$ has trivial kernel. The same happens to the homomorphism $`\tau \times \sigma `$. ∎

For example, in case $`k=2`$, this implies that $`G`$ is a subgroup of the direct product of two dihedral groups, and hence metabelian. For $`k=3`$, $`G`$ is a subgroup of the direct product of a dihedral group and a finite subgroup of $`O(3)`$, hence either $`G`$ is metabelian or it is an extension of a finite metabelian group with with a finite subgroup of $`O(3)`$. Hence the only nonsolvable group occurs if $`G`$ projects onto the icosahedral group $`A_5`$ in $`O(3)`$.

## 4 Coercivity

###### (4.1) Lemma.

The symmetric action functional $`\mathrm{\Lambda }^G`$ is coercive if and only if $`𝒳^G=0`$.

###### Proof.

Consider the group $`G/\mathrm{ker}\tau `$. It is a finite subgroup of $`O(2)`$, hence it is either a cyclic group or a dihedral group. Let us consider first the cyclic case. Let $`c`$ be a generator of $`G/\tau `$. Let $`X=𝒳^{\mathrm{ker}\tau }`$. Since $`𝒳^G=X^c`$, we have $`X^c=0`$. Therefore $`X`$ can be decomposed into irreducible components $`X=++\mathrm{}+++\mathrm{}+`$, where on the one-dimensional components $``$ the action of $`c`$ is given by $`c(s)=s`$, while on the two-dimensional components we have $`c(z)=e^{2\pi i/l}z`$ for a suitable $`l`$. Thus, using the same argument as in Bessi and Coti-Zelati , it is possible to show that $`\mathrm{\Lambda }^G`$ is coercive. Now consider the case $`G/\tau `$ is dihedral. Let $`h_1`$ and $`h_2`$ be two generators of order $`2`$ of $`G/\tau `$. Again, $`X`$ can be decomposed as $`X=++\mathrm{}++\mathrm{}+`$, where on the one-dimensional irreducible components the action is either $`r_1(s)=s=r_2(s)`$ or $`r_1=r_2(s)=\pm s`$, while on the two-dimensional irreducible components $``$ is a dihedral representation. Thus, again exactly with same argument as  it can be shown that there is $`\alpha >0`$ such that $`|x|_{L^2}\alpha |\dot{x}|_{L^2}`$, i.e., that the action functional is coercive.

For the converse, if $`𝒳^G0`$ let $`x_0`$ denote a loop in $`\mathrm{\Lambda }^G`$ (possibly with collision) with finite action $`𝒜^G`$. Then $`x_0+v`$, with $`v𝒳^G`$, is again a loop in $`\mathrm{\Lambda }^G`$, with action $`𝒜^G(x_0+v)<𝒜^G(x_0)`$. But as $`|v|\mathrm{}`$ also $`x_0+v`$ goes to infinity, hence $`𝒜^G`$ is not coercive. ∎

## 5 Dihedral orbits

Consider the time circle $`T^1^2`$ of radius $`\frac{T}{2\pi }`$, where $`T`$ is the period of a periodic orbit. Let $`h_1`$ and $`h_2`$ be two reflections in $`^2`$ that fix two lines forming an angle of $`\frac{\pi }{l}`$, with $`l>1`$. Then the group $`G`$ generated by $`h_1`$ and $`h_2`$ is the *dihedral group* $`D_l`$ of order $`2l`$. Consider as above a $`k`$-dimensional orthogonal representation of $`G`$ and an homomorphism $`\sigma :G\mathrm{\Sigma }_n`$ to the symmetric group of order $`n!`$. This means that $`h_1`$ and $`h_2`$ act on $`V=E^k`$ (with a symmetry of order $`2`$ along a plane, a line or the origin) and on the set $`\{1,2,\mathrm{},n\}`$ of indexes via the homomorphism $`\sigma `$. The elements $`\sigma (h_i)`$ need to be of order $`2`$ in $`\mathrm{\Sigma }_n`$, whenever they are not trivial. Given these data, $`G`$ acts on $`𝒳`$ by

$$g(x_1,\mathrm{},x_n)=(gx_{\sigma (1)},\mathrm{},gx_{\sigma (n)}),$$

where we mean $`\sigma (i)=\sigma (g)(i)`$ and on $`T^1`$. Then $`G`$ acts on the loop space $`\mathrm{\Lambda }`$ by

$$g\gamma :tg\gamma (g^1t)$$

for every $`tT^1`$ and every $`\gamma \mathrm{\Lambda }`$. The space $`\mathrm{\Lambda }^G`$ consists of the equivariant loops. It is easy to see that $`\mathrm{\Lambda }^G`$ is homeomorphic to the space $`P`$ of all the paths $`\lambda :[0,1]𝒳`$ with the property that $`\lambda (0)𝒳^{h_1}`$ and $`\lambda (1)𝒳^{h_2}`$. The homeomorphism is given by the restriction function $`r:\mathrm{\Lambda }^GP`$. The action functional can be defined in exactly the same way on $`P`$, by integrating $`L`$ along $`\lambda `$ with a rescaled time. Let is denote it by $`𝒜_P`$. If $`L`$ is invariant with respect to the action of $`G`$, then $`2l𝒜_Pr(\gamma )=𝒜^G(\gamma )`$, for every $`\gamma \mathrm{\Lambda }^G`$. Hence $`\gamma `$ is a stationary point for $`𝒜^G`$ if and only if its restriction $`r(\gamma )`$ is stationary for $`𝒜_P`$. We can hence consider critical points and local minima of $`𝒜_P`$ in $`P`$. This is a sort of *generalized Bolza problem*.

###### (5.1) Lemma.

Any critical point of $`𝒜_P`$ in $`P`$ yields a critical point of $`𝒜^G`$ in $`\mathrm{\Lambda }^G\mathrm{\Lambda }`$, which is a critical point of $`\mathrm{\Lambda }`$.

## 6 Minimizing on constrained paths

More generally, assume that $`h_1`$ and $`h_2`$ are two elements of order $`2`$ acting isometrically on $`E^k`$ and $`\{1,2,\mathrm{},n\}`$. Let $`X_1`$ and $`X_2`$ be two the fixed subspaces $`𝒳^{h_1}`$ and $`𝒳^{h_2}`$ of $`𝒳`$ and let $`P`$ denote the Sobolev space of all the paths $`\gamma :[0,1]𝒳`$ such that $`\gamma (0)X_1`$ and $`\gamma (1)X_2`$. That is, $`P=H^1(([0,1],0,1),(𝒳,X_1,X_2))`$ is the Sobolev space of the $`L^2`$ paths $`[0,1]𝒳`$ with $`L^2`$ derivative with the constraints at the endpoints of the interval $`[0,1]`$. Let $`𝒜_P`$ be defined on $`P`$ as above.

###### (6.1) Lemma.

Any local minimum of $`𝒜_P`$ can be extended to a solution (in the weak sense) $`x:𝒳`$ which is periodic in a rotating frame.

Now we have to face the problem of the possible existence of collisions in (local) minima of the action functional.

###### (6.2) Collision Assumption.

If $`G`$ is a finite group and $`\mathrm{\Lambda }^G\mathrm{\Lambda }`$ is defined as in (3.1), then all local minima of the action $`𝒜^G`$ in $`\mathrm{\Lambda }^G`$ are collision-free.

We cannot term (6.2) a lemma, since it has not yet been proved in full generality. However, there is a certain evidence that it holds for general actions. In fact, if the group $`G`$ is cyclic and acts in the standard way on $`T^1`$ (that is, yielding choreographies), then it was proved recently by Marchall (in some unpublished notes). The proof can be extended without significant change to some other group actions, but will not work in full generality. On the other hand Majer–Terracini methods on collisions singularities  can be extended to the equivariant case, if $`n`$ is $`3`$ or $`4`$ and under some further assumptions. But there are still some gaps in the proofs, so that we hope to provide a complete proof in the future. For the purpose of this note, it suffices either to consider a strong–force perturbation $`U_{\mathrm{sf}}`$ or to consider the numerical hint that the algorithm stops at a non-collision loop and determines it as a global minimum.

## 7 Three bodies in the plane

Now we can start to investigate which symmetry constraints yield non-trivial periodic solutions. We start with the case of $`3`$-bodies. Recall that $`G`$ now is a dihedral group with standard generators $`h_1`$ and $`h_2`$.

### 7.1 Three equal masses

We can assume that $`m_i=1`$ for $`i=1,2,3`$. If $`G`$ acts on $`\{1,2,3\}`$ without fixed points, then it must be $`\sigma (h_1)=(12)`$ and $`\sigma (h_2)=(23)`$, up to an inner permutation of the indexes. So that the symmetric group $`\mathrm{\Sigma }_3`$ is a homomorphic image of $`G`$. To determine $`G`$ and its action on $`E^2`$ we consider now the cases for $`h_1`$ and $`h_2`$.

First case: both are rotations (of angle $`\pi `$) on $`E^2`$. Then the minimal $`G`$ with this property is the dihedral group $`D_3\mathrm{\Sigma }_3`$ of order $`6`$. The space $`𝒳^{h_1}`$ is the space of all the configurations with $`x_3=0`$ and $`x_1=x_2`$, while $`𝒳^{h_2}`$ is given by all the configurations with $`x_1=0`$ and $`x_2=x_3`$. It is clear that $`𝒳^{h_1}𝒳_{h_2}=0`$, hence by (4.1) the minimum $`x=x(t)`$ in $`\mathrm{\Lambda }^G`$ exists and is collision-free by (6.2). Since the product $`h_1h_2`$ is a rotation of $`T/3`$ in the time circle and acts trivially on $`E^2`$, we have that $`x`$ is a choreography. It cannot be an Euler or Lagrange solution, hence it is a non-trivial choreography. It is possible to show that it has an “eight” shape. There is the natural question, whether it is the same as the Montgomery-Chenciner orbit or not.

Second case: $`h_1`$ acts on $`E^2`$ by reflection along a line and $`h_2`$ by rotation of angle $`\pi `$. Since the product $`h_1h_2`$ acts as a reflection in $`E^2`$ and as the cyclic permutation $`(123)`$ in $`\mathrm{\Sigma }_n`$, $`G`$ needs to be the dihedral group $`D_6`$ of order $`12`$. The configurations in $`𝒳^{h_1}`$ are those such that $`(x_1,x_2,x_3)`$ is a triangle symmetric with respect to the line fixed by $`h_1`$ and the configurations in $`𝒳^{h_2}`$ are those such that again $`x_1=0`$ and $`x_2=x_3`$. This is the action described in , and the corresponding solution is the figure eight choreography.

Third case: both $`h_1`$ and $`h_2`$ act on $`E^2`$ by a reflection along a line ($`l_1`$ and $`l_2`$ respectively). If $`l_1=l_2`$, then the product $`h_1h_2`$ acts trivially on $`E^2`$, hence the minimal $`G`$ is the dihedral group $`D_6`$. The minimum exists and numerical experiments let one guess that it is the Lagrange orbit. Otherwise, $`l_1`$ and $`l_2`$ intersect with an angle $`\pi /q`$, with $`q>1`$ integer. The minimal $`G`$ is therefore $`D_q`$ if $`q`$ is $`0mod3`$ and $`D_{3q}`$ otherwise. Since the Lagrange orbit belongs to $`\mathrm{\Lambda }^G`$ it can be the minimum. We did not check whether it is a minimum for every $`q`$ or not.

### 7.2 Two equal masses

Now assume that the first two masses are equal ($`m_1=m_2`$). We again list the possible cases. Without loss of generality we can assume $`\sigma (h_2)=(12)`$, since at least one of $`h_1`$ and $`h_2`$ needs to act non-trivially on the indexes.

First case: $`\sigma (h_1)=(12)`$. If both $`h_1`$ and $`h_2`$ act rotating on $`E^2`$, then $`𝒳^{h_1}=𝒳^{h_2}=𝒳^G`$, and the functional is not coercive. If $`h_1`$ acts by reflection and $`h_2`$ by rotation, then again the functional is not coercive, and the same is true if they act by reflecting along the same line. So it is left to check the case in which they act on $`E^2`$ by reflection along two distinct lines. In this case the functional is coercive, and $`\mathrm{\Lambda }^G`$ contains the Lagrange solution so that it is of no interest.

Second case: $`\sigma (h_1)=()`$. Since $`h_1`$ does not move the indexes, to avoid collisions it is is necessary that $`h_1`$ does not act on $`E^2`$ with a rotation. It cannot have a trivial action, since otherwise $`𝒳^{h_1}=𝒳`$ and the orbit would not be dihedral, so that it will be a reflection. Now, it is left to determine the action of $`h_2`$. If $`h_2`$ is a rotation of angle $`\pi `$, then the action functional is not coercive.

###### (7.1) Remark.

We can restrict the space of paths considering only paths $`x`$ with a prescribed order of the configuration $`x(0)`$. If we look at the configurations such that $`x_3(0)`$ does not lie between $`x_1`$ and $`x_2`$, then $`𝒜`$ is coercive. In a strong-force settings a collision-free minimum need to exist. Numerical experiments show that such minima might exist even for a potential of type $`1/r^a`$, with $`a1.3`$ (see figure 1). 1.

This is the solution of braid $`b_1^2b_2^2`$ of Moore , pag. 3677.

Otherwise, $`h_2`$ is a reflection along a line. If this line coincides with the line fixed by $`h_1`$, then again the functional is not coercive, since there are orbits in which $`x_1`$ and $`x_2`$ rotate in a circle very far from $`x_3`$. So we can assume that the two lines intersect with an angle $`0<\alpha \pi /2`$. If the angle $`\alpha `$ is equal to $`\pi /2`$ then again $`𝒜`$ is not coercive, so we assume $`0<\alpha <\pi /2`$. Now the functional is coercive, and there is a minimum. If $`q`$ is an integer, then the minimal group $`G`$ is $`D_q`$ if $`q`$ is even and $`D_{2q}`$ if $`q`$ is odd. At $`t=2T/q`$ the configuration is the same as the configuration at $`t=0`$ with the two bodies interchanged and rotated by an angle of $`2\pi /q`$; at $`t=4T/q`$ it is exactly the configuration at $`t=0`$ rotated of an angle $`4\pi /q`$. If $`q>2`$ is not an integer, then one obtains an orbit periodic with respect to a rotating frame. Unfortunately the Euler orbits belong to this class, so that the minimum can be achieved on a Euler solution. Some numerical simulations give a hint that this is not the case: orbits like the one in figure 2 can be found with constrained optimization techniques, with an action less than the action of the corresponding Euler orbit.

To prove the existence of such orbits, provided that because of (6.2) there are no collisions in a minimizing orbit, it suffices to use the following level estimates. We are going to compare the levels of the action of suitable symmetric orbits with the action of the Euler orbit. Let $`m_1=m_2=1`$, $`m_3=m>0`$ be the masses. Let $`c`$, $`r_0`$ and $`l`$ be three positive constants (to be determined), and consider the path in $`P`$ determined by the equations

((7.2))
$$\begin{array}{cc}\hfill x_1(t)& =le^{i\theta t}+(r_0+ct)e^{i(\theta \frac{\pi }{2})t}\hfill \\ \hfill x_2(t)& =le^{i\theta t}(r_0+ct)e^{i(\theta \frac{\pi }{2})t}\hfill \\ \hfill x_3(t)& =\frac{2l}{m}e^{i\theta t}.\hfill \end{array}$$

The kinetic contribution of $`(1)`$ and $`(2)`$ to the action $`𝒜(x)`$ is

$$\begin{array}{c}\hfill K_1+K_2=1/12c^2\pi ^2+1/4r_{0}^{}{}_{}{}^{2}\pi ^2+r_0\theta ^2ccr_0\theta \pi +c^2+1/3c^2\theta ^2r_{0}^{}{}_{}{}^{2}\theta \pi +\\ \hfill +l^2\theta ^21/3c^2\theta \pi +r_{0}^{}{}_{}{}^{2}\theta ^2+1/4r_0\pi ^2c.\end{array}$$

The kinetic term coming from $`(3)`$ is simply

$$K_3=2\frac{l^2\theta }{m}.$$

Now consider the terms corresponding to the potential. The term corresponding to the interaction between $`(2)`$ and $`(3)`$ is equal to

$$U_3=\frac{1}{2c}\mathrm{log}(1+\frac{c}{r_0}).$$

Now, the term of the interaction between $`(1)`$ and $`(3)`$ is bounded by

$$U_2m\left((r_0+c)^2+l^2(1+2/m)^2\right)^{1/2},$$

and a similar inequality holds for the term $`(2)(3)`$:

$$U_1\frac{m^2}{m(lr_0)+2l}.$$

Let $`𝒜_D=K_1+K_2+K_3+U_1+U_2+U_3`$ denote the Lagrangian action of the path (7.2). The action of the Euler solution with the body $`x_3`$ in the center of mass is

$$𝒜_E=\frac{3}{2}\left[(1/2+2m)^2(\pi /2\theta )\right]^{1/3}.$$

With some computations it is possible to simplify the difference as

((7.3))
$$\begin{array}{c}\hfill 𝒜_D𝒜_E=l^2\theta ^2(1+2/m)+c^2+\frac{1}{12}(3r_0^2+c^2+3cr_0)(\pi 2\theta )^2+\frac{m^2}{m(lr_0)+2l}+\\ \hfill +\frac{m}{\sqrt{(r_0+c)^2+l^2(1+2/m)^2}}+\frac{1}{2c}\mathrm{log}(1+\frac{c}{r_0})\frac{3}{2}\left[(1/2+2m)^2(\pi /2\theta )\right]^{1/3}.\end{array}$$

Now, let $`D^2`$ the domain of all the pairs $`(m,\theta )`$ such that

((7.4))
$$\begin{array}{c}\hfill \mathrm{inf}\{𝒜_D𝒜_E:l>r_0>0,l>c>0\}<0.\end{array}$$

The following proposition is a trivial consequence of the definition of $`D`$.

###### (7.5) Proposition.

If $`(m,\theta )D`$ then there are $`l`$,$`r_0`$ and $`d`$ such that the action of the orbit (7.2) is less than the action of the Euler orbit. Therefore non-homographic dihedral orbits exists for every $`(m,\theta )D`$.

###### (7.6) Proposition.

The set $`D`$ is a non-empty open subset of $`^2`$.

###### Proof.

Since $`inf`$ is upper semi continuous, $`D`$ is open. We only need to show that it is not empty: let $`m=2`$, $`\theta =\pi /8`$, $`l=1`$, $`r_0=0.4`$, $`c=0.3`$. Evaluating for such values an approximation of (7.3) yields $`.124390105<0`$. A candidate for the corresponding minimum can be seen in figure 3.

###### (7.7) Remark.

Of course propositions (7.5) and (7.6) do not imply that the orbit in figure 2 exists. The minimization in that case has been done with a piecewise linear path, which at the moment cannot be reproduced symbolically, whose action is less than $`𝒜_E`$. The orbit in figure 2 is the same as the orbit with braid $`b_1^2b_2b_1^2b_2`$, found numerically by Moore in .

## 8 Four bodies in the plane

Now we analyze in the same way the situation of $`4`$ bodies in the plane. Let again $`h_1`$ and $`h_2`$ be the reflections in $`T^1`$ generating $`G`$.

### 8.1 Four equal masses

Assume that $`m_i=1`$, $`i=1,\mathrm{},4`$. We want that $`\sigma (h_1)`$ and $`\sigma (h_2)`$ generate a subgroup of $`\mathrm{\Sigma }_4`$ that acts transitively on the indexes $`\{1,2,3,4\}`$.

First case: $`\sigma (h_1)=(12)`$. Then the only transitive subgroup up to inner automorphism of $`\mathrm{\Sigma }_4`$ is given by the choice $`\sigma (h_2)=(13)(24)`$. The action of $`h_1`$ on the plane $`E^2`$ cannot be a rotation (since fixes the indexes $`3`$ and $`4`$). Since it cannot be trivial (otherwise at $`t=0`$ a collision is not avoidable) it needs to be a reflection along a line $`l_1`$. Now, if $`h_2`$ acts by reflection along a line $`l_2`$, there are the following sub-cases. If $`l_2=l_1`$, then the homographic solution of a rotating square can be a minimum (actually, apparently it is the minimum), so we do not consider this case. If $`l_2`$ and $`l_1`$ meet at an angle $`\pi /4`$, then the action is not coercive (there is a big square with stationary masses). On the other hand even if the angle is different from $`\pi /4`$ then the homographic solution of the rotating square can be a minimum, hence we do not consider this case too (even if it might be possible that the minimum is achieved by a non-homographic orbit).

So, it is only left the case in which $`h_2`$ acts by rotation of angle $`\pi `$ on $`E^2`$. Since $`𝒳^{h_1}𝒳^{h_2}0`$, by lemma (4.1) the action is not coercive.

Now consider the second case $`\sigma (h_1)=(12)(34)`$. Then the only choice of $`\sigma (h_2)`$ that has has not yet been considered for a transitive action is $`\sigma (h_2)=(13)(24)`$. This time $`h_1`$ can act on $`E^2`$ either as a reflection or as a rotation, and the same holds for $`h_2`$. If one is a reflection and one is a rotation, then the action is not coercive, since a sequence of increasing stationary squares can have as small as possible action. If both act as rotations, then the group $`G`$ is equal to the group generated by $`\sigma (h_1)`$ and $`\sigma (h_2)`$, i.e., the elementary abelian group $`_2^2`$ of order $`4`$. The resulting symmetric orbit can be two coupled Kepler orbits, hence there is no coercivity. So it is left the case in which both are reflections along lines $`l_1`$ and $`l_2`$ in $`E^2`$. If the lines $`l_1=l_2`$ coincide, then again it is possible to see that the functional not is coercive, by taking two symmetric Keplerian orbits that have increasing distance (i.e., by applying lemma (4.1)).

Otherwise, if they are orthogonal, then again it is easy to see that the functional is not coercive. If they are not orthogonal then the functional is coercive, but in the class of symmetric paths there are the homographic orbits of rotating squares. Of course the question arises whether the homographic orbits achieve the minimum or not. Numerical simulations lead to think that the minimum might be achieved by non-homographic orbits, like the one depicted in figure 4.

It could be of some interest to prove some estimates like those in the previous section, to actually prove or disprove their existence. This is true also for other examples listed below, and we will not rise the question again.

### 8.2 Three equal masses

Assume now that there are three equal masses $`m_1=m_2=m_3=1`$ and a fourth mass $`m_4=m`$. Then the subgroup of $`\mathrm{\Sigma }_4`$ generated by $`\sigma (h_1)`$ and $`\sigma (h_2)`$ needs to act transitively only on the set $`\{1,2,3\}`$. The only possibility, up to rearranging the indexes, is $`\sigma (h_1)=(12)`$ and $`\sigma (h_2)=(13)`$, like in the case of $`3`$ bodies. Since both fix two indexes, the actions of $`h_1`$ and $`h_2`$ on $`E^2`$ need to be reflections along the lines $`l_1`$ and $`l_2`$ respectively. If the lines coincide, then a rotating triangle with the mass $`(4)`$ in the center can be the minimum. If the angle is $`\pi /3`$, then the problem is no longer coercive, since any constant equilateral triangle with bodies $`(1)`$, $`(2)`$ and $`(3)`$ with $`(4)`$ in the center is symmetric with respect to this action. On the other hand, such a triangle when rotating at a suitable speed always belongs to the set of symmetric loops $`\mathrm{\Lambda }^G`$, however the two lines intersect. We do not know whether it is a minimum in $`\mathrm{\Lambda }^G`$.

### 8.3 Two pairs of equal masses

Assume that $`m_1=m_2=1`$ and $`m_3=m_4=m`$. Since at least one from $`\sigma (h_1)`$ and $`\sigma (h_2)`$ is non-trivial, we can assume that $`\sigma (h_1)=(12)`$ or $`\sigma (h_1)=(12)(34)`$.

In the first case, $`\sigma (h_1)=(12)`$, necessarily it must be $`\sigma (h_2)=(34)`$. The only possible action of $`h_1`$ and $`h_2`$ on $`E^2`$ is given by reflections along lines $`l_1`$ and $`l_2`$. If the lines coincide, then the functional is not coercive by (4.1). It is not coercive also if they are orthogonal: a square in increasing size can give a sequence going to infinity with bounded action. If the lines meet with an angle $`\pi /q`$, then it is coercive, but a rotating central configuration with the masses at the vertexes of a parallelogram belongs to $`\mathrm{\Lambda }^G`$, and hence it can be the homographic minimum. Again, as above, the question arises whether the minimum is homographic or not.

Consider now the second case, $`\sigma (h_1)=(12)(34)`$. There are three possibilities for $`\sigma (h_2)`$: up to rearranging indexes, the trivial $`()`$, or $`(12)`$ or $`(12)(34)`$. Consider $`\sigma (h_2)=()`$. Then $`h_2`$ must act on $`E^2`$ by reflection along a line $`l_2`$. However $`h_1`$ acts on $`E^2`$, as a rotation or as a reflection, it is possible to find a rotating collinear central configuration belonging to $`\mathrm{\Lambda }^G`$. So we consider the next case, $`\sigma (h_2)=(12)`$. Again $`h_2`$ needs to act as a reflection along a line $`l_2`$, and rotating collinear configurations now cannot belong to $`\mathrm{\Lambda }^G`$. If $`h_1`$ acts by rotation, then a rotating parallelogram belongs to $`\mathrm{\Lambda }^G`$, hence we consider only the case of $`h_1`$ acting by reflection along a line $`l_1`$. If the two lines coincide or are orthogonal, then the action functional is not coercive. Otherwise it is coercive, and hence there is a minimum, which is collisionless due to theorem (6.2). Can it be homographic? No: at the time $`t=0`$ (i.e., the time in $`T^1`$ fixed by $`h_1`$) the lines through $`(1)\text{}(2)`$ and $`(3)\text{}(4)`$ are parallel (both orthogonal to $`l_1`$), while at time $`1`$ (i.e., the time in $`T^1`$ fixed by $`h_2`$) they are orthogonal. Such orbits can be described as follows: two masses in a roughly Keplerian orbit outside, and two masses in a retrograde approximate Keplerian orbit inside, like in figure 5.

Now it is left the case $`\sigma (h_1)=\sigma (h_2)=(12)(34)`$. Since we are assuming the action of $`G`$ on $`T^1`$ to be faithfully dihedral, $`h_1`$ and $`h_2`$ must act on $`E^2`$ in different ways, so that at least one of them acts as a reflection. Let us assume that $`h_1`$ acts by reflecting along a line $`l_1`$. If $`h_2`$ acts by rotation, then the functional is not coercive; if it acts as a reflection along a line $`l_2l_1`$, then homographic orbits belong to $`\mathrm{\Lambda }^G`$, so that this case is of minor interest.

## 9 Orbits with an additional central symmetry

Consider the symmetries in the previous sections. If we can find an element $`\sigma _3`$ in $`\mathrm{\Sigma }_n`$ of order $`2`$ that fixes at most one index and commutes with $`\sigma (h_1)`$ and $`\sigma (h_2)`$, we can consider the following additional central symmetry: the symmetry group is $`G\times _2`$ (where $`G`$ is the group in the example under consideration), where the direct factor $`_2`$ is generated by $`h_3`$; this element acts trivially on $`T^1`$, acts as a rotation of angle $`\pi `$ in the plane $`E^2`$, and is sent to $`\sigma _3`$ by the homomorphism $`\sigma `$. This means that for every $`tT^1`$ the configuration at time $`t`$ is in $`𝒳^{h_3}`$, that is, bodies (with the same mass) in the same cycle in $`\sigma _3`$ are symmetric with respect $`0E^2`$, while the possible body with index fixed by $`\sigma _3`$ lies in $`0E^2`$. If $`n=3`$, then such orbits are trivial, since they need to be always collinear. So consider the case $`n=4`$. We can analyze the cases exploited in section 8 to see when these conditions are fulfilled, and if the additional central symmetry $`h_3`$ yields non-homographic orbits. We omit the details of this case-by-case analysis, and exhibit only a particular family of dihedral orbits.

### 9.1 Four equal masses

In section 8.1 consider the case of $`\sigma (h_1)=(12)(34)`$ and $`\sigma (h_2)=(13)(24)`$, where $`h_1`$ and $`h_2`$ act on $`E^2`$ by reflection along different lines $`l_1`$ and $`l_2`$. If $`l_1`$ and $`l_2`$ are orthogonal, then the functional is not coercive, even when we add the additional symmetry $`\sigma _3=(12)(34)`$.

In case $`l_1`$ and $`l_2`$ meet at an angle $`\pi /q`$, with $`q>2`$, we can avoid the homographic solution again by the same additional symmetry $`\sigma _3`$. The group $`G`$ acts faithfully on $`T^1`$ and is equal to the dihedral group of order $`2k`$, where $`k`$ is the least common multiple of $`2`$ and $`q`$. Thus we obtain an infinite family of periodic orbits in the $`4`$-body problem with equal masses. We can see the case $`q=4`$ in figure 6

and $`q=3`$ in figure 7.

The orbit of figure 6 is very likely the orbit found by Chen .

### 9.2 Two pairs of equal masses

The periodic solutions of section 8.3 can be endowed with the additional symmetry given by $`\sigma _3=(12)(34)`$. So we consider $`\sigma (h_1)=(12)(34)`$, $`\sigma (h_2)=(12)`$, the action of $`h_1`$ and $`h_2`$ on $`E^2`$ is by reflection along two lines $`l_1`$ and $`l_2`$ that intersect at an angle $`\pi /q`$ with $`q>2`$. We can see the case $`m_1=m_2=1`$, $`m_3=m_4=2`$ and $`q=4`$ in figure 8.

## 10 Some plane choreographies for $`n>3`$ bodies

As shown in , it is not difficult to generalize the eight-shaped choreography of Montgomery-Chenciner to the case of $`n>3`$ odd bodies with equal masses. Consider the following permutations on $`\{1,2,\mathrm{},n\}`$:

((10.1))
$$\begin{array}{c}\hfill \sigma _1:inimodn\\ \hfill \sigma _2:ini+1modn,\end{array}$$

where we understand that $`0nmodn`$. That is, for $`n=3`$ we have $`\sigma _1=(12)`$, $`\sigma _2=(13)`$; for $`n=5`$ we have $`\sigma _1=(14)(23)`$ and $`\sigma _2=(15)(24)`$; for $`n=7`$ it is $`\sigma _1=(16)(25)(34)`$ and $`\sigma _2=(17)(26)(35)`$. The product $`\sigma _1\sigma _2`$ ($`\sigma _2\sigma _1`$ in functional notation) sends $`i`$ to $`i+1modn`$, i.e., $`\sigma _1\sigma _2`$ is the cyclic permutation $`(12\mathrm{}n)`$. Thus the subgroup generated by $`\sigma _1`$ and $`\sigma _2`$ is a dihedral group of order $`2n`$. We can define $`\sigma _1`$ and $`\sigma _2`$ in a geometrical way: consider a regular $`n`$-gon with consecutive vertices $`(1),(2),\mathrm{},(n)`$. Then $`\sigma _1`$ is the reflection with axis through the vertex $`(n)`$ and $`\sigma _2`$ the reflection fixing the vertex $`(i)`$ with $`i=(n+1)/2`$. We will of course choose $`\sigma (h_i)=\sigma _i`$, with $`i=1,2`$, where $`h_i`$ are the generators of the symmetry group $`G`$ as above (it is not assumed that the homomorphism $`\sigma `$ is a monomorphism; it will depend on the choice of the action of $`h_1`$ add $`h_2`$ on $`E^2`$).

Hence, it is only left to choose the action of $`h_1`$ and $`h_2`$ on the plane $`E^2`$. Again, $`h_1`$ and $`h_2`$ need to be of order two, hence they can be either rotations of angle $`\pi `$ or reflections along lines $`l_1`$ or $`l_2`$. Let us consider first the case in which $`h_1`$ and $`h_2`$ are both the rotation of angle $`\pi `$. The group $`G`$ is therefore the dihedral group of order $`2n`$. By lemma (4.1) the functional is coercive, hence it attains the minimum; by (6.2), the minimum is collision-free. It is only left to show that this minimum is not homographic. This is easy, since at time $`t=0`$ the body $`(n)`$ is in the origin $`0E^2`$, while at time $`T/(2n)`$ the body in the origin is the body $`(i)`$ with $`i=(n+1)/2`$ (figure 9).

If $`h_1`$ acts by rotating and $`h_2`$ by a reflection, then the same results hold, only this time the group $`G`$ is the dihedral group of order $`4n`$. Again, we have a choreography with $`n`$ equal masses. It might be interesting to see whether it is the same as the choreography with $`h_i`$ rotations or not (we have tried some simulations, obtaining something like figure 10, which is very similar to figure 9).

In case $`h_1`$ and $`h_2`$ both act by reflections, then clearly a rotating regular $`n`$-gon belongs to $`\mathrm{\Lambda }^G`$ (if the functional is coercive), so that the minimum can be homographic and we cannot apply the previous results.

## 11 Remarks

###### (11.1) Remark.

The methods used in the paper for proving the existence of non-homographic periodic orbits are quite simple, once the collision assumption is proved, and can be extended in a straightforward way to the case of $`n>4`$ bodies and non–dihedral groups. A full classification of non-degenerate actions of dihedral groups or abelian extensions of dihedral groups is not difficult, and will be the content of a forthcoming paper.

###### (11.2) Remark.

So far, in this note we have considered explicitly only planar periodic orbits. This is not a serious restriction, since the only change needed to deal with the case $`E^3`$ of non-planar periodic orbit is to add a one-dimensional irreducible representation of $`G`$ to the representation $`\rho `$ (there are no $`3`$-dimensional irreducible representation of the dihedral group). The known periodic orbits in the space (such as the Chenciner–Venturelli “hip–hop” orbit ) obtained by symmetry constraints use a $`3`$-dimensional representation which can be decomposed into an irreducible $`2`$-dimensional representation and a $`1`$-dimensional representation.

In fact, the method is quite simple. Consider a periodic orbit arising from the method given above, with generators $`h_1`$ and $`h_2`$ of $`G`$. Then $`h_1`$ and $`h_2`$ can act on $`E^2E^3`$ by this action, and on the third orthonormal coordinate of $`E^3`$ as $`\pm 1`$. If they act both trivially, then the problem will not be coercive. Otherwise, we can have three choices ($`(+,)`$,$`(,+)`$ and $`(,)`$) that will yield non-degenerate coercive actions on $`𝒳`$. In some cases $`(+,)`$ and $`(,+)`$ will yield the same periodic orbit, up to a time shift, but in general we will get three periodic orbits in the space. Numerical simulations can be done exactly as in the planar case: we obtained some interesting analogues of the “hip–hop” orbit.

###### (11.3) Remark.

The program used for the simulations is rather simple. We consider a PL discretization of the loops, and so we obtain a finite dimensional space $`\mathrm{\Lambda }`$. Then by relaxation dynamics on $`\mathrm{\Lambda }^G`$ (that is, a very simple gradient method) and a random method for avoiding poor progress (that is, we restart the relaxation process after a random small variation within $`\mathrm{\Lambda }^G`$ if the progress is not good, until it is apparent that the program is in a local minimum) we obtain an approximation of the minimum. Now we can compare the action functional on such a path (that can be computed with a reasonable precision), and compare with other known values (like homographic solutions). The language used was FORTRAN 95 with double precision arithmetic, and the NETLIB SLATEC library for the ODE solver and error-handling routines. The figures are produced with GNUPLOT run on the raw data files.

###### (11.4) Remark.

This is a very preliminary report. Not only the collision assumption (6.2) is still present, but also the program used is quite bad designed and has a very poor performance. While writing the program I was more concerned about flexibility, robustness and simplicity, than performance or very good approximation of the solutions. Thus the algorithm is very slow and does not give a very good approximation of the orbits. Moreover, I did not compute the linear stability of the orbits, nor I used the more efficient approaches of variational optimization techniques in symmetric periodic problems, available in the literature.


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# Calculations on Electronic States in QDs with Saturated Shapes

## I Introduction

Semiconductor quantum dots (QDs) have attracted much research attention in recent years because of their importance in the fundamental understanding of physics and potential applications . One of the most important properties of semiconductor QDs is the change of the electronic band structure of QDs when the size of the QDs changes. The blue shifts of the bandgap of semiconductor QDs has been demonstrated by numerous experimental observations , and there exist many successful theoretical investigations on this and other related important physical properties. Among theoretical models, the effective mass approach (EMA) which predicted the increase of the band gap as the size of the QDs decreases, which is simple to understand and provides qualitatively correct description of the increase of the band gaps. The electronic structures of semiconductor QDs has also been investigated by microscopic models , including an empirical tight-binding approach combined with the irreducible representations of the group theory that has obtained many interesting results. One of the most important results is the existence of a critical size in spherical semiconductor QDs. In above models, the shape of the QDs treated is taken as spherical. More shapes and structure of Si and Ge QDs are proposed, i.e., a complicated structure for Si10, and between Si20 and Si30 alters from being elongated to spherical. In this work, we have calculated the electronic states of QDs with saturated shapes at different sizes. Our results are compared with those of the spherical shape, and the effects of the shapes of QDs on electronic states in QDs are discussed.

This paper is organized as the following: first, we will describe the saturated shape of the QDs and briefly describe our theoretical approach, then we will show our results and have discussions.

## II Saturated QDs and theoretical approach

The semiconductor materials we discuss in the work, Si and Ge, have diamond structures. In QDs, this structure remains. The saturated shapes of semiconductor QDs discussed in this work are built up in the following way: first we start from a center atom with its four nearest neighboring atoms. This is a saturated QDs with the minimum size. Then we add all the next neighbors to the four surface atoms to form the next saturated QD, which has 17 atoms in total. Then we add all the next neighbors to the twelve surface atoms to form the next saturated QD again, which now has 41 atoms. The larger saturated QDs are built up by repeating this procedure. The number of Si (Ge) atoms we calculated here are 5, 17, 41, 83, 147, 239, 363, 525, 729, 981, 1285, 1647, 2071, 2563, and 3127. In Fig. 1, we show the shapes of the saturated QDs with 363, 1647, and 3127 atoms. The shape is a truncated cube. For large QD the four small and four large triangles will have nearly the same size, and six rectangles will be six squares. There are a few features of the saturated shape of QDs that we want to mention. First, when the number of atoms in QDs is equal or less than 17, the structure of the saturated QDs is exactly the same as the spherical QDs. So our calculated results should agree with the existing results of spherical QDs. At the beginning of this work, we did check it, and they agree exactly. Second, the saturated shape is not spherical, so the distances from surface atoms to the center of the QDs are not the same. We have defined the radius $`r`$ of the QDs in the following way: $`Nm=\rho (\frac{4}{3}\pi r^3)`$, when $`N`$ is the total number of atoms in the QD, $`m`$ is the mass of a 70Ge atom, $`\rho `$ is the density of the bulk material, and $`r`$ is an equivalent radius of the spherical QDs with the same number of atoms. Third, one important feature of the saturated shape is that even though it looks like more complicated, it keeps the same $`T_d`$ symmetry of the bulk material. Because of this, the irreducible representations of the group theory applied in the spherical QDs can also be applied in QDs with saturated shape. This makes the comparison with the results more convenient.

We employed the same empirical tight-binding approach and parameters as the calculations on spherical QDs . This empirical tight-binding model reproduces the correct bandgap of bulk Si and Ge in the limit of infinite clusters by construction, and its simplicity makes the calculation for very large QDs feasible. We also made the following assumptions following the calculations of spherical QDs: first, we take the hydrogen saturated approximation, i.e., the dangling bonds of Si and Ge atoms at the surface of the QDs are terminated with hydrogen atoms; second, atoms in QDs take the diamond lattice sites. The hydrogen saturated dangling bonds at the surface of the QDs are assumed to have the same length as the nature H-Si or H-Ge bond length ($`d_{HSi}=0.148nm`$, and $`d_{HGe}=0.153nm`$). Then the electronic structures are evaluated by using the empirical Hamiltonian, that produces the accurate valence bands and good conduction bands near the fundamental band gap for bulk Si and Ge. We have considered five basis orbitals per Si or Ge atom for the Hamiltonian: $`s`$, $`p_x`$, $`p_y`$, $`p_z`$, and an excited $`s^{}`$ state. In this Hamiltonian, only on-site and nearest neighbor interaction matrix elements are considered as non-zero. Each hydrogen atom has only one single $`s`$ orbital. Since the hydrogen free atom energy level (-13.6 eV) is close to the $`s`$-state energy level of Si ($``$13.55 eV), the on-site $`s`$ energy level of hydrogen is taken to be the same as that of Si. The nearest neighbor matrix elements $`V_{HSi}`$ ($`V_{HGe}`$ between H and Si (Ge) are taken to be the same as Si-Si (Ge-Ge), but scaled inversely as the square of the bond length $`d`$ according to Harrison’s rule . The QDs we have calculated ranging from five Si (Ge) atoms with twelve surface hydrogens to 3127 Si (Ge) atoms with 1188 hydrogens. Without group theory the dimension of the largest Hamiltonian matrix for the saturated QD of 3127 atoms is 16823=3127$`\times `$5+1188. Such large matrices are difficult to be diagonalized directly, so the projection operators of the irreducible representations of the group theory  are employed to reduce the computational intensity. By employing the group theory, for example, the above matrix of size of 16823 can be reduced to five matrices in five different representations of A1, A2, E, T1, and T2, with the sizes of 849, 568, 1397, 1962, and 2242 respectively. Therefore, the original problem is reduced to a problem that can be easily handled by most reasonable computers. Furthermore, the employment of the group theory proves to have played a much more important role than expected. Not only it allows the investigation of electronic states in QDs with a much larger size, but also it allows the investigation of electronic states in QDs with different symmetries. This group theory formalism has been also used in calculations of phonon modes in semiconductor QDs. These investigations lead to many interesting physics that otherwise can not be revealed.

## III Results and Discussion

With this model, we have calculated the electronic states in saturated Si and Ge semiconductor QDs. Our results for Si saturated QDs are plotted in Fig. 2 (a) and (b) for Si. Fig. 2 (a) shows the calculated lowest unoccupied energy levels for saturated Si QDs ranging from 5 to 3127 Si atoms. Two levels are shown for each of the five different irreducible representations. Fig. 2 (b) shows the calculated highest occupied energy levels for the same sets of Si QDs, and also two levels are shown for each of the five different irreducible representations.

Our results show that when the QDs have only 5 or 17 Si (Ge) atoms, the results are exactly the same as those of spherical QDs (the corresponding results for Si spherical QDs are in Fig. 2 of reference , and those of Ge spherical QDs are in Fig. 2 of reference ). This is in this size range the saturated QDs and the spherical QDs have exactly the same structures. When the size of QDs increases, the shape of saturated QDs are different from the spherical QDs, so the electronic structures of the saturated QDs have obvious differences from those of spherical QDs.

### A Lowest unoccupied states of Si saturated QDs

From Fig. 2 (a) we see that all of the lowest unoccupied levels go up monotonically as the QDs decreases, while the very lowest three are always one from A1 E, and T2 each for QDs larger than 2.0 nm in diameter. These levels are well separated from all other energy levels above them but very close to each other. This is the same as the spherical QDs , and can be explained as that these three states are directly developed from the conduction minimum in the bulk. When the QDs size is big, the coupling between different conduction minimum can be neglected, and all these three lowest unoccupied states have almost the same energy. As the size of QDs decrease, the coupling between different states increases, the originally almost indistinguishable energy levels of A1, E, and T2 develop to three separated ones. The other character similar to spherical QDs is as the QD size greater than 2.0 nm the two lowest T1 modes have nearly the same energy.

### B Highest occupied states of Si saturated QDs

Fig. 2 (b) shows the highest occupied levels of above Si saturated QDs. We see that all the occupied levels go down monotonically as the size of the QDs decreases. On this figure, the highest occupied level is always a T2 level, and the next one is always a T1 level. Different from those of spherical Si QDs (Fig. 2 (b) of Reference ) where there are two crossovers of the T1 and T2 states, the first is the highest occupied state changes from a T2 state to a T1 state in the size range between 1.08 and 1.41nm, then the highest occupied state changes from a T1 state to a T2 state in the size range of 2.03 to 4.91nm. In our figure, the highest occupied state is always a T2 state, and there is no crossover of T2 and T1 states in the size range we calculated here. This is because in the saturated QDs there are more hydrogen atoms, the interaction of hydrogen can increase the T2 energy levels.

### C Lowest unoccupied states of Ge saturated QDs

Fig. 3 (a) shows the lowest unoccupied levels of Ge saturated QDs that go up monotonically as the QDs decreases. The very lowest two are always from A1 and T2 each for QDs larger than 1.5 nm in diameter. These levels are well separated from all other energy levels above them but very close to each other. This is the same as the spherical QDs (Fig. 2 (a) of Reference ), and can be explained as that these two states are directly developed from the conduction minimum in the bulk, which is at L point in the Brillouin Zone. When the QDs size is big, the coupling between different conduction minimum can be neglected, and these two lowest unoccupied states have almost the same energy. As the size of QDs decrease, the coupling between different states increases, the originally almost indistinguishable energy levels of A1 and T2 develop to two separated ones. The other character similar to spherical QDs is as the QD size greater than 3.5 nm the two lowest T1 modes have nearly the same energy.

### D Highest occupied states of Ge saturated QDs

Fig. 3 (b) shows the lowest unoccupied levels of above Ge saturated QDs. All the occupied levels go down monotonically as the QDs decreases. On this figure, the highest occupied level is a T1 level when the size of QDs is large, and the next one is a T2 level. On the other hand, when the size of QDs is small, the highest unoccupied level is a T2 level, and the next one is a T1 level. We see obviously that there is a crossover of the T1 and T2 states at the size of 3 nm in diameter. This is different from those of spherical Ge QDs (Fig. 3 (b) of Reference ), where the crossover is at 2 nm and the T1 level is always a highest one in the same size range. Since we know that in bulk material, the highest unoccupied level is a T2 level, we can image that there is another crossover of T1 and T2 at a larger QD size.

### E More about the Crossover of Highest Occupied T2 and T1 States

We see from above that the highest occupied levels for both Si and Ge saturated QDs are different from those of corresponding spherical QDs. The symmetry of the highest occupied levels is important, because there could exist a critical size in these semiconductor QDs that when the size of QDs decreases pass the size, the originally direct semiconductor becomes indirect and the originally indirect semiconductor becomes less indirect . Our results show that when the shape of QDs is different, the crossover of the T2 and T1, if they exist, will happen at different size range. Therefore, if the crossover of the T2 and T1 states is desired, the selection of the shapes might help.

## IV Summary

In summary, we have calculated electronic states in Si and Ge QDs of 5 to 3127 atoms with saturated shape in a size range of 0.6nm to 51.33nm in diameter. The calculated results are compared with those of corresponding QDs in spherical shape, and similarities and differences are discussed in detail. Our results show that the influence of the shape of QDs on the electronic states is important, and it may play an important role in the band gap property of semiconductor QDs.

###### Acknowledgements.

This research is supported by the National Science Foundation (INT0001313), and WC is also supported by the National Natural Science Foundation of China under Grant No. 10075008, Visiting Scholar Foundation of Key Lab in University, Research Fund for the Doctoral Program of Higher Education under Grant No. 20010027005, and Excellent Young Teacher Foundation of the Education Ministry of China. We thank Professor Shang-Yuan Ren for helpful discussions.


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# Finite-Bandwidth Calculations for Charge Carrier Mobility in Organic Crystals

## 1 Introduction

In studying charge carrier (electron or hole) transport in organic crystals, one avoids the use of standard band theoretic approaches  since the carrier bandwidth is not an overwhelmingly large energy in organic, in contrast to inorganic, materials . Mean free paths calculated on the basis of bare band-theoretic descriptions have been explicitly found to be smaller than a lattice constant . Such findings have necessitated polaronic or hopping theories of transport in organic materials . The question arises whether this trend  away from bare-band theory, which has continued in the literature on organic materials in recent times , needs to be revised or at least modified in light of recent observations  and calculations  on pentacene. The large low-temperature mobility in these materials (orders of magnitude larger than values reported earlier  at other temperatures and in other organics), sharp power-law dependence of the mobility on temperature in a wide range , and nonlinear saturation phenomena  which have been interpreted  in terms of large bandwidths, all could point to the need for bare-band theory to be considered seriously in organic materials. On the other hand, the bandwidths are believed  not to be of the order of several eV’s as in inorganic materials but smaller. One concludes, therefore, that required is a description valid for *intermediate* bandwidths ($`B`$). To begin the construction of such a description is the main purpose of the present Note.

Temperature-dependent (Huang-Rhys) $`B`$’s arise in polaronic transport . In the past, effective bare $`B`$’s, which undergo reduction by polaronic effects in the presence of strong interactions with vibrations, were themselves believed (or shown) to be rather small. With naphthalene as an example, $`B`$ $`10`$ eV, the polaronically reduced $`B`$ is about a tenth of this value in light of the magnitude of the coupling constants and is thus well surpassed by the thermal energy $`k_BT`$ . The latter exceeds $`2.5`$ meV corresponding to $`30`$ K, the lowest temperature in the naphthalene observations . Therefore, although past explanations of mobility observations have certainly made use of the temperature dependence of polaronic bandwidths  to address decreasing mobility with increasing temperature , polaronic calculations have served as the investigational procedure. Band considerations have either not been used at all  or assigned a less important role . Estimates in pentacene raise the possibility that $`k_BT`$ is smaller than $`B`$ for a part of the observations. To show the results of a simple combination capable of blending finite-band theory and polaronic concepts, is a secondary purpose of the present Note.

## 2 Constant Scattering Rates and Truncated Parabolic Bands

Band-theoretic descriptions in inorganic materials effectively take the bandwidth $`B`$ to be infinite. The well-known textbook formula for the mobility

$$\mu =\left(\frac{q}{k_BT}\right)\frac{_0^{\mathrm{}}𝑑\epsilon v^2\left(\epsilon \right)\tau \left(\epsilon \right)\rho \left(\epsilon \right)e^{\epsilon /k_BT}}{_0^{\mathrm{}}𝑑\epsilon \rho \left(\epsilon \right)e^{\epsilon /k_BT}}$$
(1)
where $`k_B`$ is the Boltzmann constant, and $`q`$, $`\epsilon `$, $`T`$, $`v`$, $`\rho `$, $`\tau `$ are the carrier charge, energy, temperature, velocity, density of states, and relaxation time, respectively, has $`\mathrm{}`$ as the upper limit of the energy integrations. We will explore, instead, the consequences of replacing it by the finite value of $`B`$, suitably modifying the density of states. We consider a one-band model, which means merely that the band gap is taken to be large enough to make interband transitions unimportant, and assume a simple $`\rho \left(\epsilon \right)`$ having the free-electronic form within the band and to vanish outside:

$$\rho \left(\epsilon \right)=N\left(\frac{3\sqrt{\epsilon }}{2B\sqrt{B}}\right)\left[\theta \left(\epsilon \right)\theta \left(\epsilon B\right)\right]$$
(2)
where $`\theta `$ is the Heaviside step function and $`N`$ is the number of sites. It is easy to show that the carrier velocity $`v\left(\epsilon \right)`$ is

$$v=\frac{1}{\mathrm{}}\frac{d\epsilon }{dk}=C\sqrt{B\epsilon }$$
(3)
The constant $`C`$ equals $`\left(2/\sqrt{3}\right)\left(a/\mathrm{}\right)\left(3\pi ^2\right)^{1/3}`$ if the system is isotropic in three dimensions, $`a`$ being the lattice constant, given that the charge carriers are Fermionic ($`2`$ spin values per orbital state). The thermal distribution in (1) is classical for the standard reasons that the carriers being injected are so small in number, e.g., in time-of-flight observations, that the Fermi distribution is well approximated by a Maxwell distribution. Although space-charge limited conditions of measurement are common now for some experimental setups such as in field-effect-transistor geometry, we will assume here that this assumption is valid. If the need arises, it can always be relaxed in subsequent calculations.

Our present purpose being to get at the simplest consequences of finite $`B`$ as economically as possible, for most of the calculations here, we will first take the relaxation time $`\tau `$ to have no energy dependence. Such a case appears in an early analysis of Erginsoy . Whether the entire set of assumptions behind Erginsoy’s analysis applies to organic crystals is of no importance in the present context. Our interest lies only in exploring, in the first instance, the consequences of a constant $`\tau `$ in a finite band system. The finite-band generalization of (1) is then

$$\mu ^{}=\frac{\mu }{\mathrm{}qC^2}=\left(\frac{B}{S}\right)\frac{_0^{B/k_BT}𝑑xx\sqrt{x}e^x}{_0^{B/k_BT}𝑑x\sqrt{x}e^x}=\left(\frac{B}{S}\right)\left(\frac{B}{k_BT}\right)\frac{_0^1𝑑xx\sqrt{x}e^{xB/k_BT}}{_0^1𝑑x\sqrt{x}e^{xB/k_BT}}.$$
(4)
Displayed in (4), is the dimensionless ratio $`\mu ^{}`$ of the mobility to $`\mathrm{}qC^2=\left(4a^2q/3\mathrm{}\right)\left(3\pi ^2\right)^{2/3}`$ , and $`S`$ is the ‘scattering energy’ $`\mathrm{}/\tau `$. The dimensionless mobility $`\mu ^{}`$ has been expressed in terms of the dimensionless ratios of the bandwidth to the scattering energy and to the thermal energy: $`B/S`$ and $`B/k_BT`$. While both expressions in (4) are exact, they can be used respectively in opposite limits most conveniently:

$`\mu ^{}`$ $`=`$ $`\left(3/2\right)\left(B/S\right)\text{ for }B/k_BT\mathrm{}`$
$`\mu ^{}`$ $`=`$ $`\left(3/5\right)\left(B/S\right)\left(B/k_BT\right)\text{ for }B/k_BT0.`$ (5)
This $`B`$ to $`B^2`$ transition as one goes from large bands to small bands arises from the occupation of states in the band. The mobility, which involves the thermal average of the square of the velocity, is proportional to $`Bk_BT`$, the product of $`B`$ and the thermal energy in the large bandwidth case, but to $`B^2`$ in the small bandwidth case, because the temperature is so large with respect to $`B/k_B`$ that it makes no contribution: all states in the band are occupied equally. The transition takes on different character if the relaxation time $`\tau `$ is energy-dependent, the limiting exponents of $`B`$ being different from $`1`$ and $`2`$ respectively.

The two different ways of scaling the energy apparent in (4) are particular cases $`Q=k_BT`$ and $`Q=B`$ of scaling with an arbitrary quantity $`Q`$ having the dimensions of energy:

$$\mu ^{}=\left(\frac{B}{S}\right)\left(\frac{Q}{k_BT}\right)\frac{_0^{B/Q}𝑑xx\sqrt{x}e^{xQ/k_BT}}{_0^{B/Q}𝑑x\sqrt{x}e^{xQ/k_BT}}$$
(6)
This general expression can be used in additional ways such as by taking $`Q=S:`$

$$\mu ^{}=\left(\frac{B}{k_BT}\right)\frac{_0^{B/S}𝑑xx\sqrt{x}e^{xS/k_BT}}{_0^{B/S}𝑑x\sqrt{x}e^{xS/k_BT}}.$$
(7)
In that case, extreme limits of $`B/S`$ can be studied—if it is very large, which represents the large mean free path case, $`\mu ^{}`$ is proportional to a ratio of Laplace transforms of powers, with $`S/k_BT`$ as the Laplace variable.

The three representations of the mobility given above are useful in understanding limiting behavior of carrier transport in extremes of the three respective ratios of $`B,`$ $`k_BT`$, and $`S`$. Generally, one can identify the integrals in (4) with incomplete gamma functions $`\gamma `$ defined via $`\gamma (b,x)=_0^xe^tt^{b1}𝑑t,`$ and write, exactly, i.e., for arbitrary relative values of $`B,`$ $`k_BT,`$ and $`S`$,

$$\mu ^{}=\left(\frac{B}{S}\right)\frac{\gamma (5/2,B/k_BT)}{\gamma (3/2,B/k_BT)}$$
(8)
which can easily be shown to lead to the various respective limits, or rewritten in other ways such as in terms only of error functions and exponentials through the use of the chain condition $`\gamma (b+1,x)=b\gamma (b,x)x^be^x`$ and the relation $`\gamma (1/2,x)=\sqrt{\pi }\text{erf}\left(\sqrt{x}\right).`$

## 3 Power Laws

The sharpness of the power laws in the temperature dependence of the observed $`\mu `$ in organic crystals, whether in the recent experiments on pentacene  or in experiments on other crystals such as naphthalene reported a couple of decades back , is impressive. Although Giuggioli et al.  have shown recently that visually acceptable fits to the data can be produced by a band theory addressing the partial range of pentacene data from 20-400 K by combining acoustic and phonon scattering, it is interesting to ask if a true power law form can be obtained as an *analytic limit* from the expressions. The following simplified approach produces such as a limit. Assume that the mechanism of scattering is such that the relaxation time $`\tau `$ depends both on the carrier energy $`\epsilon `$ and the temperature $`T`$ as $`\tau =\tau _0\left(\epsilon /\epsilon _0\right)^p\left(T/T_0\right)^r`$ where $`\epsilon _0`$, $`\tau _0`$, and $`T_0`$ are a characteristic energy, time, and temperature respectively. Such expressions arise naturally in many contexts. Thus, $`p=1/2`$ in many semiconductors , and $`r=1`$ for acoustic phonon scattering at high temperatures. Equation (1) then yields

$$\mu ^{}=\left(\frac{B\tau _0}{\mathrm{}}\right)\left(\frac{\epsilon _0}{k_BT_0}\right)^p\frac{\gamma (5/2p,B/k_BT)}{\gamma (3/2,B/k_BT)}\left(\frac{T}{T_0}\right)^{\left(p+r\right)}$$
(9)
Whether or not this appears as a power form depends on the particular $`T`$ dependence of the ratio of the $`\gamma `$-functions. For $`p=0`$, one recovers (8) except for the explicit $`T^r`$ factor. For $`p=1`$, the $`\gamma `$-functions cancel and the mobility is seen to display a clear temperature law $`T^{\left(1+r\right)}.`$ In such a case the value $`r=1.7`$could conceivably correspond to the observed $`T^{2.7}`$ dependence in pentacene . It is easy to see that, even if the value of $`p`$ is not $`1`$, a sharp power law may indeed be the direct apparent consequence of the assumed $`\tau `$ in an appropriate (although limited) range of temperature, provided the ratio of the $`\gamma `$-functions in (9) is largely $`T`$-independent in that range.

## 4 Huang-Rhys Bandwidths and Polaronic Expressions

If polaronic effects are present in carrier transport, it could be argued  that some of the physics might be captured by invoking the well-known Huang-Rhys dependence

$$B=\stackrel{~}{B}=B_0e^{G^2\mathrm{coth}\left(\mathrm{}\mathrm{\Omega }/2k_BT\right)}$$
(10)
where $`B_0`$ is the bare bandwidth, and its exponential reduction occurs as a result of strong interaction via the coupling constant $`G`$ with vibrations of frequency $`\mathrm{\Omega }`$ . For instance, the substitution of (10) in the simple constant-$`\tau `$ version (8) would yield the normalized mobility

$$\frac{\mu \left(T\right)}{\mu (0)}=\frac{e^{G^2\left[\mathrm{coth}\left(\frac{\mathrm{}\mathrm{\Omega }}{2k_BT}\right)1\right]}}{3/2}\left[\frac{\gamma (\frac{5}{2},\frac{\stackrel{~}{B}}{k_BT})}{\gamma (\frac{3}{2},\frac{\stackrel{~}{B}}{k_BT})}\right].$$
(11)
Equation (11) displays the qualitative trend of the low temperature data, but not of the high temperature data, in the acenes. Furthermore, there is always a large enough temperature at which the Huang-Rhys factors reduce the polaron bandwidth enough to make the mean free path smaller than a lattice constant. This forces the band calculation to lose its accuracy and, indeed, its applicability. Crystal momentum becomes an inadequate quantum number in such a case, and a hopping description becomes necessary. In particular, a bridging of the present finite-band calculations and of polaronic theories developed earlier  is required. How would one carry out such a combination? This important and difficult question, along with application to pentacene observations, is being addressed in our ongoing work. Here we sketch a simplified answer to the question.

Polaronic mobility theory for narrow bands has been successfully applied  more than a decade ago to naphthalene observations  on the basis of an expression, which, in one of its most simplified forms, may be written as

$$\mu =\frac{cq}{k_BT}\left(\frac{\stackrel{~}{B}a}{\mathrm{}}\right)^2\left(\frac{1}{\alpha }\right)I_0\left(\frac{2G^2}{\mathrm{sinh}\left(\frac{\mathrm{}\mathrm{\Omega }}{2k_BT}\right)}\right)$$
(12)
where $`c`$ is a numerical constant and $`I_0`$ is a modified Bessel function. The scattering rate $`\alpha `$ is essentially the constant $`1/\tau `$ appearing in band expressions shown earlier in this Note. The expression comes about from the time integration of the velocity autocorrelation function. The velocity autocorrelation function is a product of a polaron part which arises from the interaction of the charge carrier with vibrations and a part $`e^{\alpha t}`$ which arises from interaction with static defects . Equation (12) is appropriate to a narrow band. An extension of the narrow-band expression to an intermediate-band situation may be made by using the calculation given earlier in this Note to obtain the static part $`e^{\alpha t}`$ . It leads to the replacement of $`\alpha `$ in (12) by an effective $`\alpha `$ which is dependent on $`T`$ and $`B`$ in addition to being proportional to the constant $`1/\tau `$. The result is (with $`c^{}`$ a numerical constant)

$$\mu =c^{}q\tau \left(\frac{a}{\mathrm{}}\right)^2\stackrel{~}{B}\left[\frac{\gamma (\frac{5}{2},\frac{\stackrel{~}{B}}{k_BT})}{\gamma (\frac{3}{2},\frac{\stackrel{~}{B}}{k_BT})}\right]I_0\left(\frac{2G^2}{\mathrm{sinh}\left(\frac{\mathrm{}\mathrm{\Omega }}{2k_BT}\right)}\right)$$
(13)
The general result (13) combines the polaronic and band-theoretic character in a simple way. It reduces to the polaronic form (12) for large $`T`$, i.e., for $`k_BT>>\stackrel{~}{B}`$ where $`\stackrel{~}{B}`$ is the reduced bandwidth given by (10). In this limit, the reduced band is fully occupied and the ratio of the two $`\gamma `$-functions simplifies to $`\left(3/5\right)(\stackrel{~}{B}/k_BT).`$ In the opposite limit of small temperatures, $`k_BT<<\stackrel{~}{B}`$, the occupation of the band is controlled by the temperature, the zero-$`T`$ limit of the ratio of the $`\gamma `$-functions is simply $`3/2,`$ and (13) simplifies to the band result. Indeed, if also $`k_BT<<`$ $`\mathrm{}\mathrm{\Omega }/2`$, the argument of the $`I`$-Bessel function is negligible and the Bessel function is simply $`1.`$ The mobility then reduces to (5) with the zero-$`T`$ reduced bandwidth $`B_0e^{G^2}`$ in place of $`B`$ in (5). Generally, the mobility, normalized to its $`T=0`$ value, is

$$\frac{\mu \left(T\right)}{\mu (0)}=\mu _{ah}\left(T\right)I_0\left(\frac{2G^2}{\mathrm{sinh}\left(\frac{\mathrm{}\mathrm{\Omega }}{2k_BT}\right)}\right)$$
(14)
where $`\mu _{ah}\left(T\right)`$ is the right hand side of (11).

The *ad hoc* expression (11) obtained by straightforward substitution of the bare bandwidth $`B`$ by the polaronic reduced bandwidth $`\stackrel{~}{B}`$ in (8) differs precisely by the introduction in (14) of the Bessel function factor. This agrees with the well known fact  that the excess of that factor over $`1`$ represents the hopping contribution of the mobility. We plot (14) in Fig. 1. Parameters chosen are arbitrary but illustrate the respective behaviors reported in the literature for naphthalene where a flat temperature dependence is observed , and for pentacene where a turn-over with increasing mobility in the higher temperature region dependence has been reported .

## 5 Remarks

Through simplified calculations, we have presented here arguments towards an intermediate finite-bandwidth theory which extends previous narrow-band treatments. The new results obtained are: finite-band effects stemming from full occupation of the band at temperatures large enough so that the thermal energy exceeds the bandwidth, $`B`$ to $`B^2`$ transition of the mobility dependence on the bandwidth with variation of temperature, an indication of how power laws might arise as analytical limits of appropriate scattering mechanisms, the specific form of the mobility under the *ad hoc* Huang-Rhys temperature dependence of the bandwidths and the relation of such an expression to polaronic expressions, and a usable interpolation formula which combines polaronic and bare-band characters.

These calculations should by no means be treated as a complete theory of polaronic and band effects. More realistic analyses of the band transport are being carried out by Giuggioli et al. , taking into account acoustic and optical phonon interactions which lead to striking new finite-band effects. While not totally accurate, the simple truncated free-carrier density of states used here has the correct broad (bare) band limit in contrast to Gaussian forms  and should, therefore, be able to capture the essential physics at that end. It is hoped that the present simple calculations will contribute towards the construction of a general picture of quasiparticle transport in pure organic crystals which treats both the temperature dependence of the mobility, and high field effects such as velocity saturation that have been treated recently .

It is a pleasure to acknowledge conversations with John Andersen, Luca Giuggioli and Paul Parris. This research was supported in part by the NSF under grant DMR-0097204 and by the Los Alamos National Laboratory under a contract to the Consortium of the Americas for Interdisciplinary Science of the University of New Mexico.


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# On the Isomorphic Embedding of Rectangular Grids in n-cubes

(Dept. of Elec. & Computer Engineering, Portland State University, Portland, OR 97207)

## Abstract

All previously published work on isomorphic grid embeddings into $`n`$-cubes has been restricted to binary $`n`$-cubes. This paper describes a straightforward method for embedding a $`A\times B`$ grid isomorphically into a $`k`$-ary $`n`$-cube with $`k>2`$.

Suppose you have meticulously assigned the tasks of an algorithm to these processors taking particular care to ensure the task assignments will require information to travel minimal distances over the network. Now, now you are asked to run this algorithm on a different parallel processing system that has a different network architecture. How can you achieve the previous performance with minimal reprogramming effort?

The answer depends on whether or not an *isomorphic embedding* exists between the two network architectures. Consider a graph $`G=(V,E)`$ with a set of vertices or nodes $`V`$ and a set of nondirectional edges $`E`$ which connect pairs of vertices. With respect to the problem above, the parallel processing system can be depicted as a graph where each processor is a vertex and the edges are interconnection links that form the communications network. The embedding of one graph (called the target graph) into another graph (called the host graph) assigns each vertex in the target graph to a vertex in the host graph. Similarly, edges in the target graph will overlay edges in the host graph.

Isomorphic embeddings do not always exist between a target and host graph, and even if they do, finding them is NP-hard. Nevertheless, isomorphic embeddings are of particular interest to the computer science field because of their strong implications for parallel processing: given two parallel machines $`M_1`$ and $`M_2`$ with network topologies $`T_1`$ and $`T_2`$ respectively, if $`T_2T_1`$, then any algorithm that runs in $`N`$ steps on $`M_1`$ will likewise run in $`N`$ steps on $`M_2`$111$``$” denotes an isomorphic embedding.. In other words, if an isomorphic embedding exists between the graphs depicting the two parallel processing systems, then little or no reprogramming effort is required. In fact, the previously attained performance on the old system will be duplicated in the new system.

One particularly versatile network topology is the $`n`$-cube. $`k`$-ary $`n`$-cubes are graphs with $`n`$ dimensions and $`k`$ nodes in each direction. (An example of a 4-ary 3-cube is shown in Figure 1.) It is well known that binary hypercubes (i.e., 2-ary $`n`$-cubes) are efficient architectures for executing parallel algorithms. Their reasonable tradeoff between number of processors and interconnectivity makes them ideally suited for solving linear algebra and graph-theoretical problems . The performance of the more general *k*-ary *n*-cube has been analyzed by Dally .

All known previous work involving rectangular grid embeddings into $`n`$-cubes has been restricted to 2-ary $`n`$-cube host graphs. In certain restricted cases it is possible to isomorphically embed a rectangular grid into a 2-ary $`n`$-cube —universally applicable techniques require dilation costs greater than unity .

This paper describes a straightforward method for embedding a $`A\times B`$ grid isomorphically into a $`k`$-ary $`n`$-cube with $`k>2`$. The isomorphic embedding described shortly can always be accomplished with the mild restriction of $`Ak`$. Neither $`A`$ nor $`B`$ are required to be an integer power of 2. Moreover, the technique does not require embedding into an intermediate graph (e.g., a binary hypercube or butterfly network).

Let $`b_1b_2\mathrm{}b_n`$ be a $`n`$-bit binary string where $`b_i\{0,1\}`$. There are 2n unique binary patterns that can be formed with $`n`$-bit binary strings. A sequence of length $`L`$ contains $`L`$ $`n`$-bit binary strings no two of which are identical.

Let $`A`$ and $`B`$ be integers. The objective is isomorphically embed a $`A\times B`$ grid into a $`k`$-ary $`n`$-cube, where $`Ak`$ and $`Bk^{(n1)}`$. For the moment, assume $`A=k`$ and $`k`$ is an integer power of two—restrictions that will be shortly removed. Each node in the $`k`$-ary $`n`$-cube is labeled with a $`n\mathrm{log}_2k`$ bit binary label. The labeling is done in a Gray code manner such that any two nodes connected by an edge differ in only one bit position.

The binary label associated with each node in the $`k`$-ary $`n`$-cube can be partitioned into two parts

$$\{\underset{\mathrm{log}_2A}{\underset{}{b_1\mathrm{}b_r}}\underset{\mathrm{log}_2B}{\underset{}{b_{r+1}\mathrm{}b_{n\mathrm{log}_2k}}}\}$$

Thus any point $`(x,y)`$ in the 2-dimensional grid is given by using the $`\mathrm{log}_2A`$ most significant bits to define the $`x`$ coordinate, and the $`\mathrm{log}_2B`$ least significant bits to define the $`y`$ coordinate. Any two adjacent nodes in the cube will be adjacent in the grid—a property enforced by the Gray code labeling.

In practice, it is not necessary to have $`A`$ and $`B`$ as integer powers of 2; the use of integer ceilings in the label partitioning insures there are a sufficient number of bits. For example, consider a case where $`A=3`$, $`B=9`$, and the grid is to be embedded into a 4-ary 3-cube. Note that $`A4`$ and $`B4^2=16`$, which means the cube is large enough to contain the grid. Each node in the $`n`$-cube has a 3$`\mathrm{log}_24=6`$-bit binary label. Then $`\mathrm{log}_2A=2`$ bit positions in each binary label are reserved for grid row assignments, and $`\mathrm{log}_2B=4`$ bit positions are used for grid column assignments. Incrementing the respective sets of bits in a Gray code manner will identify the ultimate assignments. Figure 2 shows a $`3\times 9`$ grid embedding in a 4-ary 3-cube.

In effect, this grid embedding technique “unrolls” a high dimensional cube into a 2-dimensional grid. This unrolling does break edges in the $`n`$-cube and so some neighbor relationships are lost. Nevertheless, the grid embedding is isomorphic. If $`k`$ is not an integer power of 2, set $`\stackrel{~}{k}=2^{\mathrm{log}_2k}`$, and then isomorphically embed the grid into a $`\stackrel{~}{k}`$-ary $`n`$-cube.