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# A Note on the Equality of Algebraic and Geometric D-Brane Charges in WZW Models

## 1. Introduction

We consider symmetry-preserving D-branes in a Wess-Zumino-Witten model on a compact, connected, simply-connected, simple Lie group $`𝖦`$. Let $`𝖳`$ be a maximal torus, and let $`𝔤`$ and $`𝔱`$ be the respective Lie algebras. Classically, the symmetry-preserving D-branes of the WZW model on $`𝖦`$ at level $`k`$ coincide, as submanifolds, with certain conjugacy classes. The quantised classes are in bijection with the integrable highest weight modules at level $`k`$ of the associated affine Lie algebra $`\widehat{𝔤}`$.

Every conjugacy class intersects any chosen maximal torus in a finite number of points. If $`h𝖳`$ is such a point for a conjugacy class corresponding to a (symmetry-preserving) D-brane, then we may identify the brane manifold with $`𝖦/𝖹`$, embedded in $`𝖦`$, where $`𝖹`$ is the centraliser of $`h`$ . When $`h`$ is a regular element, $`𝖹=𝖳`$, and we will call the brane regular. These are the symmetry-preserving branes of maximal dimension, and correspond to weights (via the exponential map) in the interior of the affine fundamental alcove111To be precise, we mean the simplex in $`𝔱^{}`$ corresponding to the affine fundamental alcove. (at level $`k`$). When $`h`$ is singular, $`𝖹𝖳`$, and we refer to these (lower dimensional) branes as singular. They correspond to weights on the boundary of the fundamental alcove.

There are at least two types of definition of D-brane charge in the literature. In , Fredenhagen and Schomerus introduced what we shall refer to as the algebraic definition, based on the conformal field theory approach “coupled” with renormalisation flow methods. If $`\widehat{\lambda }`$ is the highest weight of the integrable highest weight module labelling a D-brane, then their definition amounts to the charge

$$Q_{\text{alg}}\left(\lambda \right)=dimL\left(\lambda \right),$$
(1.1)
where $`L\left(\lambda \right)`$ is the irreducible highest weight module of $`𝔤`$ with (dominant integral) highest weight $`\lambda `$, the projection of $`\widehat{\lambda }`$ onto the weight space $`𝔱^{}`$ of the horizontal subalgebra. To be precise, their charge is this dimension modulo some integer which needs to be determined from the fusion rules. This integer was determined in  for symmetry-preserving branes in (supersymmetric) WZW models on $`\mathrm{𝖲𝖴}\left(n\right)`$, and for the other simple Lie groups in . For instance, such branes on $`\mathrm{𝖲𝖴}\left(2\right)`$ admit charges valued modulo $`k+2`$. This charge definition appears to fit in nicely with the notion that D-brane charges should be classified by twisted K-theory, in that the charge groups are in agreement with the relevant K-theoretic results which are presently known .

By contrast, the geometric definition is a little more involved, and we shall review its construction, and a little of its history, in Section 2. We take some care with this construction, in particular with the “$`𝖴\left(1\right)`$ flux”, so as to isolate the ambiguities involved in defining the geometric brane charge. In Section 3, we compute geometric charges for the regular branes in $`\mathrm{𝖲𝖴}\left(3\right)`$ in order to provide a non-trivial example (that is, not $`\mathrm{𝖲𝖴}\left(2\right)`$) showing that the geometric charge coincides with the algebraic charge. This obviously suggests that the algebraic and geometric charges might coincide for all (simple) groups. Section 4 is devoted to proving this. In Section 5, we return to the ambiguities in the geometric charge definition and investigate what this implies for D-brane charge groups.

## 2. Geometric Charges

WZW models come equipped with an integral $`3`$-form $`H𝖧^3(𝖦;)`$ of period $`k`$, and each D-brane (labelled by $`\lambda `$) comes with a $`2`$-form $`\omega _\lambda \mathrm{\Omega }^2\left(𝖦/𝖹\right)`$ whose derivative is $`H`$ restricted to the D-brane . Locally then $`H=\mathrm{d}B`$, so $`F_\lambda =B\omega _\lambda `$ represents a degree-two cohomology class wherever it is defined. $`F_\lambda `$ is sometimes referred to as the $`𝖴\left(1\right)`$ flux . The coupling of the Ramond-Ramond fields in string theory  then suggests a charge

$$Q_{\text{geo}}^{}\left(\lambda \right)=_{𝖦/𝖹}e^{F_\lambda },$$
(2.1)
where the integration is over the entire brane $`𝖦/𝖹`$. This definition has been known for some time to require modification, and a careful analysis of certain quantum anomalies suggests the correct modification . We will consider the modified charge shortly (Eqn. (2.3)), but first we would like to examine the $`2`$-form $`F_\lambda `$ in more detail.

For the case $`𝖦=\mathrm{𝖲𝖴}\left(2\right)`$ whose D-brane charges have been computed many times , explicit calculations are elementary. However, in general, there is an issue regarding how one defines an appropriate $`B`$ on the entire brane. $`H`$ is exact there, but in the absence of further constraints on $`B`$, adding a closed form to any candidate $`B`$ would allow us to produce any numerical value we like for the geometric charge.

Let us instead follow  and note in that the standard procedure leading to brane quantisation, integers associated with each (allowed) brane naturally arise. These are the possible ambiguities in the action, and take the form

$$Q_{\text{amb}}(\lambda ,S^2,M)=_MH_{S^2}\omega _\lambda ,$$
(2.2)
where $`S^2`$ is an arbitrary $`2`$-sphere in the brane and $`M`$ is an arbitrary $`3`$-chain whose boundary is $`S^2`$.

If one considers $`\mathrm{𝖲𝖴}\left(2\right)`$, whose group manifold is a $`3`$-sphere, $`S^2=\mathrm{𝖲𝖴}\left(2\right)/𝖴\left(1\right)`$ to be a regular brane222The argument extends trivially to singular branes by taking $`S^2`$ to be a degenerate $`2`$-sphere of zero radius., and $`M`$ to be a side of the $`3`$-sphere bounded by the brane, $`Q_{\text{amb}}`$ can be easily computed and is found to agree remarkably with the algebraic charge (to be precise, we find $`Q_{alg}Q_{\text{amb}}=1`$). Moreover, if we take $`M`$ to be the other side of the brane, then $`Q_{\text{amb}}`$ changes by $`k`$, the period of $`H`$ over the $`3`$-sphere. With the usual quantum shift, $`kk+\text{h}^{}`$ ($`\text{h}^{}`$ the dual Coxeter number of $`𝔤`$), we conclude that $`Q_{\text{amb}}`$ is therefore defined modulo $`k+2`$, again in remarkable agreement with the algebraic result. It appears then that for $`\mathrm{𝖲𝖴}\left(2\right)`$, $`Q_{\text{amb}}`$ defines a geometric charge for branes.

Eqn. (2.1) suggests that to generalise this to other groups, we need to trivialise $`H`$, and exponentiate. We shall do exactly this to define $`F_\lambda `$, and thus $`Q_{\text{geo}}^{}\left(\lambda \right)`$. Consider therefore the brane $`𝖦/𝖹`$. When $`𝖹`$ is the centraliser of a torus333This is almost always true, as follows from a theorem of Steinberg . In fact, at each level, there are at most $`n+1`$ exceptions, where $`n`$ is the rank of $`𝖦`$. We are chiefly concerned with regular branes, and so we shall not consider these exceptions any further., the homology of $`𝖦/𝖹`$ has no torsion and vanishes in odd degrees . Choose a set $`\left\{S_i^2\right\}`$ of generators of $`𝖧_2(𝖦/𝖹;)`$ (we may take $`2`$-spheres as generators by the Hurewicz isomorphism), and let $`M_i`$ be a $`3`$-chain whose boundary is $`S_i^2`$ (since $`𝖧_2(G;)=0`$, we may choose them to be $`3`$-cells). As the brane generally has non-vanishing second homology group, the $`M_i`$ are not usually contained within the brane. Let $`𝒞`$ be the complex obtained by attaching each $`3`$-cell $`M_i`$ to the brane along each corresponding $`S_i^2`$. Then $`𝖧_2(𝒞;)`$ clearly vanishes, and the Mayer-Vietoris sequence for attaching  shows that $`𝖧_3(𝒞;)`$ vanishes also. As attaching $`3`$-cells leaves the first homology group invariant, it follows from the universal coefficient theorem that $`𝒞`$ has vanishing cohomology in degrees $`2`$ and $`3`$. Thus $`B`$ may be defined on $`𝒞`$, so $`F_\lambda =B\omega _\lambda `$ is defined on the whole brane. Note we are free to add any closed $`2`$-form on $`𝒞`$ to $`B`$, but these are all exact on $`𝒞`$, hence exact on the brane. Thus $`F_\lambda `$ is well-defined in cohomology, so $`Q_{\text{geo}}^{}\left(\lambda \right)`$ is also well-defined444Given $`𝒞`$—see Section 5..

Note that $`Q_{\text{amb}}(\lambda ,S_i^2,M_i)`$ is just the period of $`F_\lambda `$ over $`S_i^2`$. A little Morse theory suggests  that for the $`S_i^2`$ we may take (translates of) certain conjugacy classes of $`\mathrm{𝖲𝖴}\left(2\right)_{\alpha _i}`$, the embedded $`\mathrm{𝖲𝖴}\left(2\right)`$-subgroups corresponding to the simple roots $`\alpha _i`$. The standard choice is now to take $`M_i`$ to be one side of (the translated) $`\mathrm{𝖲𝖴}\left(2\right)_{\alpha _i}`$, thus reducing the computation of $`Q_{\text{amb}}`$ for general simple groups to the $`\mathrm{𝖲𝖴}\left(2\right)`$ case. This is a standard computation and gives

$$Q_{\text{amb}}(\lambda ,S_i^2,M_i)=\lambda ,\alpha _i^{}.$$

That is, the period of $`F_\lambda `$ over the chosen homology generator $`S_i^2`$ is just the Dynkin label $`\lambda _i`$.

As noted above, the algebraic and geometric charges are in close agreement for $`\mathrm{𝖲𝖴}\left(2\right)`$. The computation for $`\mathrm{𝖲𝖴}\left(3\right)`$ does not seem to appear in the literature. It may be performed without fuss (for regular branes) using Schubert calculus, and we shall outline it in Section 3. We find that this time, the algebraic and (naïve) geometric charges differ by a non-constant amount, suggesting that the geometric charge needs modifying.

As noted above, such a modification was suggested in , based on the cancellation of quantum anomalies. There it was also shown that their modified charge has a natural K-theoretic interpretation. Their result, after specialising to the case we are interested in, amounts to

$$Q_{\text{geo}}\left(\lambda \right)=_{𝖦/𝖹}e^{F_\lambda }\mathrm{Td}\left(T\left(𝖦/𝖹\right)\right),$$
(2.3)
where $`T\left(M\right)`$ denotes the tangent bundle of the manifold $`M`$, and $`\mathrm{Td}\left(E\right)`$ denotes the Todd class of the vector bundle $`E`$.

In  this charge is computed for $`\mathrm{𝖲𝖴}\left(2\right)`$ and is found to exactly agree with the algebraic charge (no discrepancy of $`1`$). In Section 3 we will extend this to regular branes in $`\mathrm{𝖲𝖴}\left(3\right)`$, using Schubert calculus (although we need the Chern classes of the tangent bundle of the brane manifold), and find again exact agreement. We therefore adopt this definition as our geometric brane charge. In Section 4, we will prove that the algebraic and geometric charges coincide for all simple Lie groups (but without invoking any Schubert theory).

## 3. $`\mathrm{𝖲𝖴}\left(3\right)`$ Calculations

We now digress to perform a couple of computations regarding regular brane charges in $`\mathrm{𝖲𝖴}\left(3\right)`$ using the technology of Schubert calculus . This approach is convenient as the brane manifolds are examples of (complete) flag manifolds. The independent homology cycles of the regular branes $`\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2`$, called Schubert cells, are labelled by the elements of the Weyl group, $`𝖶=𝖲_3`$, of $`\mathrm{𝖲𝖴}\left(3\right)`$. The $`2`$-spheres $`S_i^2`$ associated with the simple roots $`\alpha _i`$ (considered in Section 2), in fact correspond to the simple reflections $`w_i`$.

The computational utility of Schubert calculus becomes apparent when we take Poincaré duals and consider the cohomology ring. The Schubert cell $`X_w𝖧_{\mathrm{}\left(w\right)}(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2;)`$ corresponding to $`w𝖲_3`$ ($`\mathrm{}\left(w\right)`$ is the length of $`w`$) has Poincaré dual denoted by $`p_{w_0w}𝖧^{\mathrm{}\left(w_0w\right)}(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2;)`$, where $`w_0=w_1w_2w_1=w_2w_1w_2`$ is the longest element of $`𝖲_3`$. In turn, the $`p_w`$ may be expressed as polynomials (called Schubert polynomials) in certain generators $`x_1,x_2𝖧^2(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2;)`$. These generators are chosen to be naturally permuted by $`𝖲_3`$. To be specific, we have in the usual representation,

$`p_e`$ $`=1`$ $`p_{w_1}`$ $`=x_1`$ $`p_{w_2}`$ $`=x_1+x_2`$
$`p_{w_1w_2}`$ $`=x_1x_2`$ $`p_{w_2w_1}`$ $`=x_1^2`$ $`p_{w_1w_2w_1}`$ $`=x_1^2x_2.`$
Finally, we also need the cohomology ring of $`\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2`$ which is a special case of a famous result of Borel:

$$𝖧^{}(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2;)\frac{[x_1,x_2]}{x_1^2+x_1x_2+x_2^2,x_1^3}_.$$

The general result (Theorem 1) will be important in Section 4. Note that the $`p_w`$ given above generate the integral cohomology of $`\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2`$.

We will compute both $`Q_{\text{geo}}^{}\left(\lambda \right)`$ and $`Q_{\text{geo}}\left(\lambda \right)`$ for regular branes in $`\mathrm{𝖲𝖴}\left(3\right)`$. First, we determine $`F_\lambda `$ in terms of the Schubert basis. We have

$$\lambda _1=_{X_{w_1}}F_\lambda =_{\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2}F_\lambda p_{w_1w_2}=_{\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2}F_\lambda x_1x_2$$

and similarly, $`\lambda _2=_{\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2}F_\lambda x_1^2`$. A little algebra now gives

$$F_\lambda =\left(\lambda _1+\lambda _2\right)x_1+\lambda _2x_2.$$

Hence, making much use of the form of the cohomology ring,

$$Q_{\text{geo}}^{}\left(\lambda \right)=\frac{1}{3!}_{\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2}F_\lambda ^3=\frac{1}{2}\left(\lambda _1^2\lambda _2+\lambda _1\lambda _2^2\right),$$
(3.1)
which is not equal to the dimension of the irreducible representation with highest weight $`\lambda `$.

We therefore turn to the computation of $`Q_{\text{geo}}\left(\lambda \right)`$. For $`E`$ a complex vector bundle, the homogeneous components, $`\mathrm{Td}_n\left(E\right)`$, of the Todd class $`\mathrm{Td}\left(E\right)`$ can be expressed as polynomials (the Todd polynomials) in the Chern classes, $`\mathrm{c}_i\left(E\right)`$, of $`E`$. The first few are :

$`\mathrm{Td}_0\left(E\right)`$ $`=1`$ $`\mathrm{Td}_1\left(E\right)`$ $`={\displaystyle \frac{1}{2}}\mathrm{c}_1\left(E\right)`$
$`\mathrm{Td}_2\left(E\right)`$ $`={\displaystyle \frac{1}{12}}\left[\mathrm{c}_1\left(E\right)^2+\mathrm{c}_2\left(E\right)\right]`$ $`\mathrm{Td}_3\left(E\right)`$ $`={\displaystyle \frac{1}{24}}\mathrm{c}_1\left(E\right)\mathrm{c}_2\left(E\right).`$
The contributing part of the integrand of $`Q_{\text{geo}}\left(\lambda \right)`$ is therefore

$$\begin{array}{c}\mathrm{Td}_3\left(E\right)+\mathrm{Td}_2\left(E\right)F_\lambda +\frac{1}{2}\mathrm{Td}_1\left(E\right)F_\lambda ^2+\frac{1}{3!}\mathrm{Td}_0\left(E\right)F_\lambda ^3\hfill \\ \hfill =\frac{1}{24}\mathrm{c}_1\left(E\right)\mathrm{c}_2\left(E\right)+\frac{1}{12}\left[\mathrm{c}_1\left(E\right)^2+\mathrm{c}_2\left(E\right)\right]F_\lambda +\frac{1}{4}\mathrm{c}_1\left(E\right)F_\lambda ^2+\frac{1}{6}F_\lambda ^3,\end{array}$$

where $`E=T\left(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2\right)`$, considered as a complex vector bundle.

Evidently we need the Chern classes of this tangent bundle. These may be computed using a result of Borel and Hirzebruch which we shall use in Section 4 (Theorem 2). We leave it as an easy exercise to show from this result that555Note that $`\mathrm{c}_3\left(T\left(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2\right)\right)=6x_1^2x_2`$ is elementary, but is not required for this calculation.

$`\mathrm{c}_1\left(T\left(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2\right)\right)`$ $`=4x_1+2x_2`$
$`\text{and}\mathrm{c}_2\left(T\left(\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2\right)\right)`$ $`=6x_1^2+6x_1x_2.`$
It immediately follows that

$`{\displaystyle \frac{1}{24}}\mathrm{c}_1\left(E\right)\mathrm{c}_2\left(E\right)`$ $`=x_1^2x_2,`$
$`{\displaystyle \frac{1}{12}}\left[\mathrm{c}_1\left(E\right)^2+\mathrm{c}_2\left(E\right)\right]F_\lambda `$ $`={\displaystyle \frac{3}{2}}\left(\lambda _1+\lambda _2\right)x_1^2x_2,`$
$`{\displaystyle \frac{1}{4}}\mathrm{c}_1\left(E\right)F_\lambda ^2`$ $`={\displaystyle \frac{1}{2}}\left(\lambda _1^2+4\lambda _1\lambda _2+\lambda _2^2\right)x_1^2x_2,`$
and from Eqn. (3.1) that
$`{\displaystyle \frac{1}{6}}F_\lambda ^3`$ $`={\displaystyle \frac{1}{2}}\left(\lambda _1^2\lambda _2+\lambda _1\lambda _2^2\right)x_1^2x_2.`$
Thus, the geometric charge is

$`Q_{\text{geo}}\left(\lambda \right)`$ $`={\displaystyle _{\mathrm{𝖲𝖴}\left(3\right)/𝖴\left(1\right)^2}}\left[1+{\displaystyle \frac{3}{2}}\left(\lambda _1+\lambda _2\right)+{\displaystyle \frac{1}{2}}\left(\lambda _1^2+4\lambda _1\lambda _2+\lambda _2^2\right)+{\displaystyle \frac{1}{2}}\left(\lambda _1^2\lambda _2+\lambda _1\lambda _2^2\right)\right]x_1^2x_2`$
$`={\displaystyle \frac{1}{2}}\left(\lambda _1+1\right)\left(\lambda _2+1\right)\left(\lambda _1+\lambda _2+2\right)=dimL\left(\lambda \right).`$
So the algebraic and geometric charges agree in this case.

## 4. Proof: The Charges Coincide Generally

We now prove that the charges $`Q_{\text{alg}}\left(\lambda \right)`$ and $`Q_{\text{geo}}\left(\lambda \right)`$ in fact coincide for symmetry-preserving WZW D-branes in compact, connected, simply-connected, simple Lie groups. Actually, for the purposes of clarity, we will only prove this for regular branes. The computation itself is also essentially contained in , though there the motivation is of course purely mathematical.. The extension to singular branes is left as an exercise for the interested reader.

The proof is based on two results which were alluded to in Section 3, one due to Borel , and the other to Borel and Hirzebruch . Before presenting these results, it is convenient to introduce a formalism in which brane cohomology is interpreted in terms of Lie-theoretic data. We have a natural sequence of isomorphisms,

$$𝖧_2(𝖦/𝖳;)\pi _1\left(𝖳\right)\mathrm{ker}\left\{\mathrm{exp}:𝔱𝖳\right\}=𝖰^{},$$

where the first is transgression composed with the isomorphism between $`𝖧_1(𝖳;)`$ and $`\pi _1\left(𝖳\right)`$, or alternatively, Hurewicz composed with the isomorphism from the homotopy long exact sequence, and $`𝖰^{}`$ is the coroot (integral) lattice of $`𝔤`$. It follows now that in a very natural sense,

$$𝖧^2(𝖦/𝖳;)=\mathrm{Hom}(𝖧_2(𝖦/𝖳;),)\left(𝖰^{}\right)^{}=𝖯,$$

where $`𝖯`$ is the weight lattice of $`𝔤`$.

Thus we may say that the fundamental weights generate the second cohomology group of the regular branes. With this formalism, Borel’s famous result on the cohomology of $`𝖦/𝖳`$ is:

###### Theorem 1 ().

Let $`\mathrm{\Lambda }_i`$ denote the fundamental weights of $`𝖦`$ (simple of rank $`r`$), and $`𝖶`$ denote the Weyl group of $`𝖦`$. Then the rational cohomology ring of $`𝖦/𝖳`$ is generated by the $`\mathrm{\Lambda }_i`$ (and the unit) modulo the $`𝖶`$-invariant polynomials of positive degree. Specifically,

$$𝖧^{}(𝖦/𝖳;)=\frac{[\mathrm{\Lambda }_1,\mathrm{},\mathrm{\Lambda }_r]}{_+}_,$$

where $`_+`$ is the ideal generated by the $`𝖶`$-invariants of positive degree.

When the cohomology of $`𝖦`$ has no torsion, that is $`𝖦=\mathrm{𝖲𝖴}\left(r+1\right)`$ or $`\mathrm{𝖲𝗉}\left(2r\right)`$, then the result also holds over the integers.

The other result concerns the characteristic classes of the tangent bundle to $`𝖦/𝖳`$. Via the splitting principle , this bundle (treated as a complex vector bundle) is cohomologically equivalent to a direct sum of line bundles. The Chern classes of the bundle are then the elementary symmetric polynomials in the first Chern classes of the associated line bundles.

###### Theorem 2 ().

With the above formalism, the first Chern classes of the line bundles associated to $`T\left(𝖦/𝖳\right)`$ under the splitting principle, are the positive roots of $`𝖦`$. Thus if $`\mathrm{\Delta }_+`$ denotes the set of positive roots, the total Chern class of $`T\left(𝖦/𝖳\right)`$ is given by

$$\mathrm{c}\left(T\left(𝖦/𝖳\right)\right)=\underset{\alpha \mathrm{\Delta }_+}{}\left(1+\alpha \right).$$

We can now show that the algebraic and geometric charges coincide. First however, note the beautiful interpretation of the cohomology class of our $`2`$-form $`F_\lambda `$ in this formalism. As the periods of this form are just the Dynkin labels and the fundamental weights are generators of $`𝖧^2(𝖦/𝖳;)`$, it follows that in this formalism, $`F_\lambda `$ is identified with $`\lambda `$.

Consider the integrand of the geometric charge. We have

$`e^\lambda \mathrm{Td}\left(T\left(𝖦/𝖳\right)\right)`$ $`=e^\lambda {\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}{\displaystyle \frac{\alpha }{1e^\alpha }}=e^\lambda {\displaystyle \frac{_{\alpha \mathrm{\Delta }_+}e^{\alpha /2}}{_{\alpha \mathrm{\Delta }_+}\left(e^{\alpha /2}e^{\alpha /2}\right)}}{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha `$
$`={\displaystyle \frac{e^{\lambda +\rho }}{_{\alpha \mathrm{\Delta }_+}\left(e^{\alpha /2}e^{\alpha /2}\right)}}{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha ,`$
where $`\rho =\frac{1}{2}_{\alpha \mathrm{\Delta }_+}\alpha `$ is the Weyl vector of $`𝖦`$.

Note that $`_{\alpha \mathrm{\Delta }_+}\alpha `$ is cohomologically non-trivial, for it is the top Chern class:

$`{\displaystyle _{𝖦/𝖳}}{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha `$ $`={\displaystyle _{𝖦/𝖳}}\mathrm{c}_m\left(T\left(𝖦/𝖳\right)\right)={\displaystyle _{𝖦/𝖳}}\mathrm{e}\left(T\left(𝖦/𝖳\right)\right)`$
$`=\chi \left(𝖦/𝖳\right)=\left|𝖶\right|,`$
the last equality from the fact that the odd Betti numbers vanish and the homology classes are in correspondence with $`𝖶`$ . Here $`m=\left|\mathrm{\Delta }_+\right|`$ (so $`dim𝖦=2m+r`$), $`\mathrm{e}\left(E\right)`$ is the Euler class of $`E`$ and $`\chi \left(M\right)`$ is the Euler characteristic of $`M`$.

Now the only component of the integrand which contributes is that in $`𝖧^{2m}(𝖦/𝖳;)`$. Since $`_{\alpha \mathrm{\Delta }_+}\alpha `$ generates this cohomology group, we should only have to consider the degree-zero term in the prefactor

$$\frac{e^\lambda }{_{\alpha \mathrm{\Delta }_+}\left(1e^\alpha \right)}_.$$

This prefactor, as a function on $`𝔱`$, has a pole of order $`m`$ at the origin, and so it is not straight-forward to extract its degree-zero term. However, we recognise this as the character of the Verma module for $`𝔤`$ of highest weight $`\lambda `$. This is an infinite-dimensional module, hence the non-analytic behaviour. Finite-dimensional modules, on the other hand, have characters which are analytic everywhere.

With this in mind, let us note that the product of the roots is anti-invariant under $`𝖶`$:

$$w\left(\underset{\alpha \mathrm{\Delta }_+}{}\alpha \right)=\left(1\right)^{\mathrm{}\left(w\right)}\underset{\alpha \mathrm{\Delta }_+}{}\alpha =detw\underset{\alpha \mathrm{\Delta }_+}{}\alpha .$$

As $`𝖦/𝖳`$ is $`𝖶`$-invariant (up to a change in orientation), we have

$`{\displaystyle _{𝖦/𝖳}}e^\lambda {\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}{\displaystyle \frac{\alpha }{1e^\alpha }}`$ $`=detw{\displaystyle _{𝖦/𝖳}}w\left(e^{\lambda +\rho }{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}{\displaystyle \frac{\alpha }{e^{\alpha /2}e^{\alpha /2}}}\right)`$
$`=detw{\displaystyle _{𝖦/𝖳}}e^{w\left(\lambda +\rho \right)\rho }{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}{\displaystyle \frac{\alpha }{1e^\alpha }}_.`$
We may therefore write

$`{\displaystyle _{𝖦/𝖳}}e^\lambda \mathrm{Td}\left(T\left(𝖦/𝖳\right)\right)`$ $`={\displaystyle \frac{1}{\left|𝖶\right|}}{\displaystyle _{𝖦/𝖳}}{\displaystyle \underset{w𝖶}{}}detwe^{w\left(\lambda +\rho \right)\rho }{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}{\displaystyle \frac{\alpha }{1e^\alpha }}`$
$`={\displaystyle \frac{1}{\left|𝖶\right|}}{\displaystyle _{𝖦/𝖳}}\chi _\lambda {\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha ,`$
where we recognise Weyl’s character formula for the character, $`\chi _\lambda `$, of the irreducible module $`L\left(\lambda \right)`$ with highest weight $`\lambda `$. As we now have a finite-dimensional module, extracting the degree-zero term is trivial. Obviously,

$`Q_{\text{geo}}\left(\lambda \right)`$ $`={\displaystyle \frac{1}{\left|𝖶\right|}}{\displaystyle _{𝖦/𝖳}}\chi _\lambda {\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha ={\displaystyle \frac{dimL\left(\lambda \right)}{\left|𝖶\right|}}{\displaystyle _{𝖦/𝖳}}{\displaystyle \underset{\alpha \mathrm{\Delta }_+}{}}\alpha `$
$`=dimL\left(\lambda \right)=Q_{\text{alg}}\left(\lambda \right),`$
which completes the proof.

It is interesting to observe that in the integrand,

$$e^{\lambda +\rho }\underset{\alpha \mathrm{\Delta }_+}{}\frac{\alpha }{e^{\alpha /2}e^{\alpha /2}}_,$$

the product is $`𝖶`$-invariant, and so by Theorem 1, it is cohomologically equivalent to its zero-degree term. Therefore, we may replace the product by a constant, which is easily seen to be in fact $`1`$. It follows that for our regular branes, the geometric charge in fact reduces to

$$Q_{\text{geo}}\left(\lambda \right)=_{𝖦/𝖳}e^{\lambda +\rho }.$$

That is, the naïve geometric charge is only altered by the quantum shift $`\lambda \lambda +\rho `$. Therefore, we have the satisfying conclusion that the modified geometric charge of , in this special case, reduces to the “naïve” charge of  *after quantisation is taken into account*. One can of course check that the computation in Section 3 is consistent with this observation.

## 5. Charge Group Constraints

Let us briefly review the constraints on the charge group derived from the algebraic theory. These charges were considered with regard to brane condensation processes in . There, a formal analogy with the Kondo model of condensed matter physics was exploited to suggest charge conservation conditions of the form

$$Q_{\text{alg}}\left(\lambda \right)Q_{\text{alg}}\left(\mu \right)=\underset{\nu }{}𝒩_{\lambda \mu }^\nu Q_{\text{alg}}\left(\nu \right),$$
(5.1)
where $`𝒩_{\lambda \mu }^\nu `$ denotes the fusion coefficients of the WZW theory (we assume symmetry-preserving branes for simplicity). These conditions are not usually satisfied over the integers, and instead are interpreted as holding in the charge group of the symmetry-preserving branes, which is of the form $`_x`$. Under the assumption that these constraints are exhaustive, the integer $`x`$ was thereby determined for $`\mathrm{𝖲𝖴}\left(n\right)`$ in , and general simple Lie groups $`𝖦`$ in  as

$$x=\frac{k+\text{h}^{}}{\mathrm{gcd}\{k+\text{h}^{},y\}}_,$$
(5.2)
where $`y`$ depends only on $`𝖦`$ and is explicitly given in Table 1 of  (recall $`k`$ is the level and $`\text{h}^{}`$ the dual Coxeter number of $`𝔤`$). Subsequently , the computation of the relevant K-theories was reduced to a point where it could be directly compared with the formalism of , showing why the two approaches should agree. This relied heavily on the theorem of Freed, Hopkins and Teleman  which says that twisted equivariant K-theory is in fact the fusion algebra.

Consider now the geometric definition of brane charge. We have labelled our brane by a weight $`\lambda `$ which lies in the affine fundamental Weyl alcove, and shown that the charge is given by $`dimL\left(\lambda \right)`$. This labelling arises  from the fact that symmetry-preserving branes correspond to conjugacy classes through some $`h𝖳`$, where (after quantisation) $`h=\mathrm{exp}\left\{2\pi iy\right\}`$, and $`y𝔱`$ is given as the image of $`(\lambda +\rho )/(k+\text{h}^{})`$ under the canonical isomorphism $`𝔱𝔱^{}`$. Insisting that $`\lambda `$ belong to the affine fundamental alcove fixes it uniquely, which is why we use it to label our brane, but it is clear that there are choices being made here. Indeed, a cursory examination of Sections 2 and 4 should convince the reader that there is no reason why $`\lambda `$ must be taken in the affine fundamental alcove.

First, $`h𝖳`$, and therefore $`y𝔱`$, is only determined up to the action of $`𝖶`$. Hence $`\lambda 𝔱^{}`$ is ambiguous up to the shifted action of $`𝖶`$, $`w\lambda =w\left(\lambda +\rho \right)\rho `$. It follows that for the geometric charge to be well-defined, we must have666Of course we must extend $`dim`$, in the obvious way, as a polynomial form on $`𝔱^{}`$. The expression $`L\left(\lambda \right)`$ is not to be taken literally if $`\lambda `$ is outside the fundamental chamber.

$$dimL\left(\lambda \right)=detwdimL\left(w\lambda \right)$$
(5.3)
for each integral $`\lambda `$ in the fundamental alcove, and each $`w𝖶`$. The $`detw`$ factor arises as $`w`$ may reverse the orientation of the brane manifold. It is an easy exercise to prove that Eqn. (5.3) is always satisfied (over $``$).

Next, $`\mathrm{exp}:𝔱𝖳`$ is not injective, hence $`h𝖳`$ only determines $`y𝔱`$ up to the integral lattice, which is the coroot lattice $`𝖰^{}`$ (since $`𝖦`$ is simply-connected). Thus $`\lambda `$ is also ambiguous up to translations by $`(k+\text{h}^{})`$ times the coroot lattice. Together with the first ambiguity, we therefore find that $`\lambda `$ is only determined up to the shifted action of the *affine* Weyl group (at level $`k`$), $`\widehat{𝖶}_k`$. Hence for the geometric charge to be well-defined,

$$dimL\left(\lambda \right)=det\widehat{w}dimL\left(\widehat{w}\lambda \right),$$
(5.4)
for all integral $`\lambda `$ in the fundamental alcove (and hence all integral $`\lambda `$), and each $`\widehat{w}\widehat{𝖶}_k`$. These relations do not hold in general over $``$ and should be interpreted as constraints on the charge group $`_x`$.

Recall that the affine Weyl group is used to compute the fusion coefficients via the Kac-Walton formula

$$𝒩_{\lambda \mu }^\nu =\underset{\begin{array}{c}\widehat{w}\widehat{𝖶}_k\\ \widehat{w}\nu 𝖯_+\end{array}}{}det\widehat{w}N_{\lambda \mu }^{\widehat{w}\nu },$$

where $`N_{\lambda \mu }^\nu `$ are the tensor-product multiplicities ($`L\left(\lambda \right)L\left(\mu \right)_\nu N_{\lambda \mu }^\nu L\left(\nu \right)`$) and $`𝖯_+`$ is the set of dominant integral weights. It therefore seems reasonable to compare the charge groups obtained from the constraints (5.4) with those of (5.1).

For $`𝖦=\mathrm{𝖲𝖴}\left(2\right)`$ at level $`k`$, (5.4) admits the charge group777We have again accounted for the quantum shift. $`_{2(k+2)}`$, whereas (5.1) gives $`_{k+2}`$. Numerical computations for the other groups (low ranks and levels) suggest that in fact the constraints (5.4) reproduce exactly the charge groups computed in , except for $`\mathrm{𝖲𝗉}\left(2n\right)`$, $`n`$ a power of $`2`$ (note that $`\mathrm{𝖲𝖴}\left(2\right)=\mathrm{𝖲𝗉}\left(2\right)`$). As one would expect, the exceptions noted there are not reproduced888In light of comments in , we would like to point out that at low level, the constraints (5.1), by themselves, give rise to parameters $`x`$ which may differ from (5.2), and that these exceptions were *explicitly* noted in  to imply charge groups that are absurd from a K-theoretic viewpoint. Implicitly then, the constraints (5.1), as interpreted there, are not completely exhaustive at sufficiently low levels.. When these charge groups disagree, (5.4) gives $`_x`$ where $`x`$ is twice what Eqn. (5.2) predicts. This appears to be due to fixed points of the $`\widehat{𝖶}_k`$-action. For instance, a weight $`\lambda `$ on the boundary of the (shifted) affine alcove is fixed by some reflection $`\widehat{w}\widehat{𝖶}_k`$. This leads to a constraint

$$2dimL\left(\lambda \right)=0modx,$$

allowing this dimension to be non-zero in $`_x`$ if $`x`$ is even, whereas in the fusion ring, boundary weights vanish.

There is still another ambiguity we have not accounted for yet. Recall in Section 2 that we constructed a complex $`𝒞`$ by attaching $`3`$-cells to $`𝖦/𝖳`$ (for regular branes) along a basis of homology $`2`$-spheres. The $`3`$-cells correspond to “halves” of translated $`\mathrm{𝖲𝖴}\left(2\right)`$-subgroups of $`𝖦`$, and are essentially chosen so that the periods of $`F_\lambda `$ could be easily computed. However, we may attach any $`3`$-chains, with the correct boundaries, that we like (in particular we could choose either half of the $`\mathrm{𝖲𝖴}\left(2\right)`$-subgroups). Whilst this will change $`𝒞`$, the periods of $`F_\lambda `$ can only change by a multiple of $`(k+\text{h}^{})`$. As $`F_\lambda `$ is identified with $`\lambda `$ in the formalism of section 4, we conclude that for the purposes of $`Q_{\text{geo}}\left(\lambda \right)`$, $`\lambda `$ is ambiguous up to translations by $`(k+\text{h}^{})`$ times the *weight* lattice $`𝖯`$ (for $`𝖹=𝖳`$; generally, only translations by a sublattice). That is, for the geometric charge to be well-defined, we must have

$$dimL\left(\lambda \right)=dimL\left(\lambda +(k+\text{h}^{})\mu \right),$$
(5.5)
for all $`\lambda ,\mu P`$. Note that as $`𝖰^{}P`$, the constraints (5.5) are stronger than (5.4).

For $`\mathrm{𝖲𝖴}\left(2\right)`$, we recover from these stronger constraints the correct charge group $`_{k+2}`$. In fact, this ambiguity is what was used in  to compute this charge group. Numerical computations for the other groups indicate that these constraints (5.5) also reproduce exactly the charge groups of , except for $`\mathrm{𝖲𝗉}\left(2n\right)`$, this time for $`n`$ *not* a power of $`2`$ (now $`x`$ may be half of what (5.2) predicts). These weight lattice charge groups were also investigated in  in the context of symmetries of the charges obtained from (5.1). Specifically, it was observed there that these charges displayed symmetries corresponding to weight lattice translations for all groups except $`\mathrm{𝖲𝗉}\left(2n\right)`$, $`n`$ not a power of $`2`$, and moreover, by imposing such symmetries on $`\mathrm{𝖲𝗉}\left(2n\right)`$, one finds an aesthetically pleasing universal formula for the integer $`y`$ of Eqn. (5.2), namely

$$y=\mathrm{lcm}\{1,2,\mathrm{},\text{h}1\},$$

where h is the Coxeter number of $`𝔤`$. The constraints (5.5) thus provide a theoretical justification for this observation.

After this note was prepared, another independent K-theory computation appeared  which gives explicit results for the (universal covers of the) classical groups and $`𝖦_2`$. The torsion parts of these results appear to agree with the results, (5.2), obtained from the dynamical constraints.


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# Momentum distribution of itinerant electrons in the one-dimensional Falicov-Kimball model

## 1 Introduction

Since its introduction in 1969 the Falicov-Kimball model  has become an important standard model for a description of correlated fermions on the lattice. The model describes a two-band system of localized $`f`$ electrons and itinerant $`d`$ electrons with the short-ranged $`f`$-$`d`$ Coulomb interaction $`U`$. The Hamiltonian is

$$H=\underset{ij}{}t_{ij}d_i^+d_j+U\underset{i}{}f_i^+f_id_i^+d_i+E_f\underset{i}{}f_i^+f_i,$$
(1)
where $`f_i^+`$, $`f_i`$ are the creation and annihilation operators for an electron in the localized state at lattice site $`i`$ with binding energy $`E_f`$ and $`d_i^+`$, $`d_i`$ are the creation and annihilation operators for an electron in the conduction band. The conduction band is generated by the hopping matrix elements $`t_{ij}`$, which describe intersite transitions between the sites $`i`$ and $`j`$ (as usually, we assume that $`t_{ij}=t`$ if $`i`$ and $`j`$ are nearest neighbors and $`t_{ij}=0`$ otherwise, and all energies are measured in units of $`t`$).

The model has been used in the literature to study a great variety of many-body effects in metals, of which valence and metal-insulator transitions, charge-density waves and electronic ferroelectricity are the most common examples . It has been applied to a variety of lattices, one , two , three , and infinite dimensional , and occasionally to small clusters . Exact results are available in very few instances  and general theorems have been proved for special cases . In spite of the existence of an analytic solution in $`d=\mathrm{}`$ dimension  and an impressive research activity in the past, the properties of this seemingly simple model are far from being understood. Indeed, while the ground-state properties of the $`f`$-electron subsystem has been satisfactory explained, only a few exact results are known concerning the ground-state correlations of the itinerant electrons . Even, some important quantities such as a momentum distribution of itinerant electrons has not been explored yet. The first attempt to describe ground-state correlations of itinerant electrons has been performed recently by Jedrzejewski et al. . They calculated a number of one and two-point correlation functions in order to describe short and long-range correlations between itinerant electrons, as well as between itinerant and localized electrons for various ground states. Calculations have been done analytically and by means of well-controlled numerical procedures. In this paper we use the same method to calculate a momentum distribution of itinerant electrons for physically the most interesting cases. In particular, we examine the periodic phases with period two, three and four as well as the phase separated states that are ground states for small (large) $`f`$-electron concentrations.

## 2 The method

Before showing results for the momentum distribution of itinerant electrons in the one-dimensional Falicov-Kimball model let us briefly summarize the main steps of the calculational method . Since in the spinless version of the Falicov-Kimball model without hybridization the $`f`$-electron occupation number $`f_i^+f_i`$ of each site $`i`$ commutes with the Hamiltonian (1), the $`f`$-electron occupation number is a good quantum number, taking only two values: $`w_i=1`$ or 0, according to whether or not the site $`i`$ is occupied by the localized $`f`$ electron and the Hamiltonian (1) can be written as

$$H=\underset{ij}{}t_{ij}d_i^+d_j+U\underset{i}{}w_id_i^+d_i+E_fN_f,$$
(2)
where $`N_f=_iw_i`$ denotes the number of $`f`$ electrons.

Thus for a given $`f`$-electron configuration $`w=\{w_1,w_2\mathrm{}w_L\}`$ defined on a one-dimensional lattice (of $`L`$ sites) with periodic boundary conditions, the Hamiltonian (2) is the second-quantized version of the single-particle Hamiltonian $`h(w)`$. If we denote by $`\{|i\}_{i=1,\mathrm{},L}`$ the orthogonal basis of one-electron states, such that $`d_i^+`$ creates an electron in the state $`|i`$, then the matrix elements of $`h(w)`$ in the basis $`\{|i\}_{i=1,\mathrm{},L}`$ are defined by

$$H(w)=\underset{i,j=1}{\overset{L}{}}i|h(w)|jd_i^+d_j+E_fN_f,$$
(3)
where the non-vanishing matrix elements are given by

$`i|h(w)|i=Uw_i,i|h(w)|j=1\text{if}j=i\pm 1.`$ (4)
Let $`\{|\nu \}_{\nu =\nu _1,\mathrm{},\nu _L}`$ be the orthonormal basis built out of the eigenstates of $`h(w)`$ to the eigenvalues $`\lambda _\nu `$, such that $`\lambda _\nu \lambda _\nu ^{}`$ if $`\nu <\nu ^{}`$. Then, the unitary matrix $`𝒰`$, with the following matrix elements $`𝒰_{i\nu }`$:

$`𝒰_{i\nu }=i|\nu ,`$ (5)
diagonalizes the matrix of $`h(w)`$,

$`{\displaystyle \underset{i,j}{}}𝒰_{\nu j}^+j|h(w)|i𝒰_{i\nu ^{}}=\lambda _\nu \delta _{\nu \nu ^{}}.`$ (6)
Moreover, the set of operators $`\{b_\nu ^+,b_\nu \},\nu =\nu _1,\mathrm{},\nu _L`$, defined by

$`b_\nu ={\displaystyle \underset{i=1}{\overset{L}{}}}\nu |id_i,`$ (7)
satisfies the canonical anticommutation relations, and

$`H(w)={\displaystyle \underset{i,j=1}{\overset{L}{}}}i|h(w)|jd_i^+d_j+E_fN_f={\displaystyle \underset{\nu }{}}\lambda _\nu b_\nu ^+b_\nu +E_fN_f.`$ (8)
Since,

$`d_i={\displaystyle \underset{\nu }{}}i|\nu b_\nu ,`$ (9)
we can express the momentum distribution function of itinerant electrons

$$n_k=\frac{1}{L}\underset{j,l}{}e^{ik(jl)}d_j^+d_l$$
(10)
in terms of the site-components $`i|\nu `$ of the eigenvectors $`|\nu `$:

$$n_k=\frac{1}{L}\underset{j,l}{}e^{ik(jl)}\underset{\nu \nu _F}{}\nu |jl|\nu ,$$
(11)
where $`\nu _F`$ stands for the label of eigenvectors $`|\nu `$, such that there is exactly $`N_d`$ eigenvectors with $`\nu \nu _F`$. For some low-period ion configurations the eigenproblem can be solved exactly, while for any other ground-state configurations of interest the numerical exact-diagonalization procedure can be used. In the next section we calculate the momentum distribution of itinerant electrons for three periodic phases with the smallest periods as well as for the phase separated ground states. Such a selection of phases is not accidental. In our previous papers  we have shown that just these phases occupy the largest regions in the ($`E_fU`$) ground-state phase diagram of the Falicov-Kimball model. Indeed, for large $`U`$ there is only one nontrivial ground-state phase (besides the empty or fully occupied phase), and namely the two-period phase $`w^{(1)}=\{10\mathrm{}10\}`$, and for intermediate values of $`U`$ there are only two other relevant phases and namely the three-period phase $`w^{(2)}=\{110\mathrm{}110\}`$ and the four-period phase $`w^{(3)}=\{1110\mathrm{}1110\}`$. These phases are ground states also for small values of $`U`$, but in this region also the phase separated configurations, as well as the periodic phases with larger periods can be the ground states of the Falicov-Kimball model. The periodic phases are insulating, and the phase separated configurations are metallic and thus one can expect fully different behavior of the momentum distribution in these ground states.

## 3 Results and discussion

As was described above one has to know the site-components $`i|\nu `$ of the eigenvectors $`|\nu `$ to calculate the momentum distribution of itinerant electrons. In order to calculate $`i|\nu `$ for $`w^{(1)}`$, $`w^{(2)}`$ and $`w^{(3)}`$ we have generalized the procedure used by Jedrzejewski et al.  for analytical calculations of correlation functions in the two-period phase.

For $`w^{(n)}`$, $`n=1,2,3`$ the nonvanishing matrix elements of $`h(w^{(n)})`$ are given by

$`i|h(w^{(n)})|i+1=1,i|h(w^{(n)})|i=Uw_i^{(n)}.`$ (12)
One can easily verify that the matrix of $`h(w^{(n)})`$ can be rewritten to a block-diagonal form by reordering the original basis $`\left\{|k\right\}`$, $`k=2\pi l/L`$, $`l=0,1,\mathrm{},L1`$. The new basis for $`w^{(n)}`$, $`n=1,2,3`$ that reduces $`h(w^{(n)})`$ to a block-diagonal form is given by:

$$\begin{array}{cc}\{|k,|k+\pi \},\hfill & n=1,\hfill \\ \{|k,|k+2\pi /3,|k+4\pi /3\},\hfill & n=2,\hfill \\ \{|k,|k+\pi /2,|k+\pi ,|k+3\pi /2\},\hfill & n=3,\hfill \end{array}$$

where $`k=2\pi l/L`$, $`l=0,1,\mathrm{},L/(n+1)1`$.

The diagonal blocks are $`n+1\times n+1`$ matrices $`\left[h(w^{(n)})\right]_k`$ that in the corresponding basis given by preceding equation have the form

$$\left[h(w^{(1)})\right]_k=\left[\begin{array}{cc}\epsilon _k+\alpha & \alpha \\ \alpha & \epsilon _{k+\pi }+\alpha \end{array}\right],\alpha =\frac{U}{2}.$$
(13)
$$\left[h(w^{(2)})\right]_k=\left[\begin{array}{ccc}\epsilon _k+2\alpha & \alpha & \alpha \\ \alpha & \epsilon _{k+2\pi /3}+2\alpha & \alpha \\ \alpha & \alpha & \epsilon _{k+4\pi /3}+2\alpha \end{array}\right],\alpha =\frac{U}{3}.$$
(14)
$$\left[h(w^{(3)})\right]_k=\left[\begin{array}{cccc}\epsilon _k+3\alpha & \alpha & \alpha & \alpha \\ \alpha & \epsilon _{k+\pi /2}+3\alpha & \alpha & \alpha \\ \alpha & \alpha & \epsilon _{k+\pi }+3\alpha & \alpha \\ \alpha & \alpha & \alpha & \epsilon _{k+3\pi /2}+3\alpha \end{array}\right],\alpha =\frac{U}{4},$$
(15)
where $`\epsilon _k=2\mathrm{cos}k`$.

Let, $`\lambda _\mu ^{(n)}(k)`$ be eigenvalues of $`h(w^{(n)})`$, i.e.,

$`\left[h(w^{(n)})\right]_k|k_\mu ^{(n)}=\lambda _\mu ^{(n)}(k)|k_\mu ^{(n)},\mu =1,2,\mathrm{}n+1.`$ (16)
Then the corresponding eigenvectors $`|k_\mu ^{(n)}`$ can be written as:

$$\begin{array}{c}|k_\mu ^{(1)}=x_\mu ^{(1)}|k+y_\mu ^{(1)}|k+\pi ,\hfill \\ |k_\mu ^{(2)}=x_\mu ^{(2)}|k+y_\mu ^{(2)}|k+2\pi /3+z_\mu ^{(2)}|k+4\pi /3,\hfill \\ |k_\mu ^{(3)}=x_\mu ^{(3)}|k+y_\mu ^{(3)}|k+\pi /2+z_\mu ^{(3)}|k+\pi +v_\mu ^{(3)}|k+3\pi /2,\hfill \end{array}$$

where explicit expressions for coefficients $`x_\mu ^{(n)},y_\mu ^{(n)},z_\mu ^{(n)},v_\mu ^{(n)}`$, $`n=1,2,3`$ are given in Appendix.

Since we are interested in the half-filled band case $`N_d+N_f=L`$ (which is the point of the special interest for valence and metal-insulator transitions caused by promotion of electrons from localized $`f`$ orbitals to the conduction band states) we can restrict our considerations to the lowest $`N_d`$ eigenvalues $`\lambda _1^{(n)}(k)`$ and the corresponding eigenvectors $`|k_1^{(n)}`$, and set

$`|k^{(n)}|k_1^{(n)},x^{(n)}x_1^{(n)},y^{(n)}y_1^{(n)},z^{(n)}z_1^{(n)},v^{(n)}v_1^{(n)}.`$ (17)
Then, the site-components $`m|k`$ for considered phases $`w^{(n)},n=1,2,3`$ read

$$\begin{array}{c}m|k^{(1)}=\frac{1}{\sqrt{L}}\left(x^{(1)}\text{e}^{ikm}+y^{(1)}\text{e}^{i(k+\pi )m}\right),\hfill \\ m|k^{(2)}=\frac{1}{\sqrt{L}}\left(x^{(2)}\text{e}^{ikm}+y^{(2)}\text{e}^{i(k+2\pi /3)m}+z^{(2)}\text{e}^{i(k+4\pi /3)m}\right),\hfill \\ m|k^{(3)}=\frac{1}{\sqrt{L}}\left(x^{(3)}\text{e}^{ikm}+y^{(3)}\text{e}^{i(k+\pi /2)m}+z^{(3)}\text{e}^{i(k+\pi )m}+v^{(3)}\text{e}^{i(k+3\pi /2)m}\right).\hfill \end{array}$$

Substituting these expressions into (11) and doing some tedious algebra one obtains the final expression for the momentum distribution of itinerant electrons

$$n_k^{(i)}=|x^{(i)}|^2,i=1,2,3.$$
(18)
Using this expression (and corresponding expressions from Appendix) one can plot the momentum distribution of itinerant electrons in the particular phase as a function of $`k`$ for different values of the Coulomb interaction $`U`$. For the two-period phase $`w^{(1)}`$ the results obtained are displayed in Fig. 1. It is seen that for all examined $`U`$ the momentum distribution is a smooth function of $`k`$. There is no sign of any discontinuity at the Fermi surface $`k=k_F=\pi /2`$ (the non-Fermi liquid behavior) as well as no sign of singular behavior at $`k=k_F`$ (the non-Luttinger liquid behavior). This can be verified analytically since the expression (18) (for $`i=1`$) can be rewritten as

$$n_k^{(1)}=\frac{1}{2}\left(1\frac{\epsilon _k}{\sqrt{\epsilon _k^2+(\frac{U}{2})^2}}\right).$$
(19)
Obviously, there is no discontinuity as well as singular behavior at $`k_F`$ for finite $`U`$. Near $`k_F`$, $`n_k^{(1)}`$ behaves like

$$n_k^{(1)}=\frac{1}{2}\left(1\frac{k\pi /2}{\sqrt{(k\pi /2)^2+U^2}}\right),$$
(20)
what corresponds exactly to the behavior of the Tomonoga-Luttinger fermions coupled by $`2k_F`$ potential . This potential gives rise to a gap in the energy band spectrum of the Tomonoga-Luttinger fermions, and the appearance of this gap results in the smooth behavior of the momentum distribution. We believe that the same mechanism (the existence of a gap in the charge excitation spectrum at half-filling) is responsible for a smooth behavior of the momentum distribution of the Falicov-Kimball model. The same behavior at half-filling exhibits also the Hubbard model that has a gap in the charge excitation spectrum at $`n_{}=n_{}=\frac{1}{2}`$, but not for any other density. Since the Falicov-Kimball model can be considered as an approximation to the full Hubbard model in which one part of electrons (say with spin down is immobile), it could be interesting to compare our solution (19) with known results for the momentum distribution of the Hubbard model.

The analytical results for the momentum distribution $`n_k^H`$ in the Hubbard model are known in the strong coupling limit where the first two terms of the perturbation expansion read

$$n_k^H=\frac{1}{2}\left(1\frac{4\mathrm{ln}2}{U}\epsilon _k\right).$$
(21)
Comparing this result with the strong coupling expansion of (19)

$$n_k^H=\frac{1}{2}\left(1\frac{2}{U}\epsilon _k\right),$$
(22)
one finds that the Falicov-Kimball model (in spite of the above mentioned simplification) contains still much of physics of the full Hubbard model at half-filling. This result is not surprising since for both models there is the antiferromagnetic long-range order in the ground state for $`n_d=n_f=n_{}=n_{}=\frac{1}{2}`$. Since this ground state persists for all Coulomb interactions $`U>0`$ (for both the Hubbard and Falicov-Kimball model) one could expect a good accordance of results also for intermediate and weak interactions. For arbitrary $`U`$ there is only an approximate (an antiferromagnetic Hartree-Fock) solution for $`n_k^H`$ in the full Hubbard model , that has precisely the some form as our solution for the Falicov-Kimball model.

Outside the half-filling, the momentum distribution behaves, however fully differently in the Falicov-Kimball and Hubbard model. While $`n_k`$ in the Hubbard model  exhibits the power-low singularity at $`k=k_F`$ for $`n_{}=n_{}\frac{1}{2}`$ (even for $`U\mathrm{}`$), $`n_k`$ in the Falicov-Kimball model remains still a continuous function of $`k`$ for all finite Coulomb interactions. The situation for $`n_d=\frac{1}{3}`$ (the phase $`w^{(2)}`$) is displayed in Fig. 2. A continuous character of $`n_k^{(2)}`$ is obvious for all finite Coulomb interactions $`U`$, and increasing $`U`$ only smears $`n_k^{(2)}`$. In accordance with the Hubbard model an unusual behavior of the momentum distribution is observed near $`n_k=3k_F`$ and $`U`$ small. However, while the momentum distribution has a weak singularity at $`k=3k_F`$ in the Hubbard model , it has a local maximum in the Falicov-Kimball model at this point. The similar behavior is observed also for $`n_d=\frac{1}{4}`$ (see Fig. 3). Again there is a continuous change of $`n_k^{(3)}`$ at $`k=k_F`$, with no sign of any discontinuity or singular behavior for finite $`U`$. Also an unusual behavior of $`n_k^{(3)}`$ (a local maximum) is observed at $`k=3k_F`$.

To reveal the origin of this unusual behavior we have performed the lowest order perturbation calculations of $`n_k^{(i)}`$, i=1,2,3 in terms of $`U`$. A straightforward application of the perturbation procedure  yields the following expression for the momentum distribution of itinerant electrons in the Falicov-Kimball model (up to the second order):

$$n_k^{(l)}=U^2\underset{k^{}}{}\frac{|V_{k,k^{}}^{(l)}|^2}{\left(\epsilon _k\epsilon _k^{}\right)^2}n_k^{}^{(0)},\text{for}|k|>k_F,(l=1,2,3),$$
(23)
where

$$V_{k,k^{}}^{(l)}=\frac{1}{L}\underset{j}{}\text{e}^{i(kk^{})R_j}w_j^{(l)}$$
(24)
and $`n_k^{(0)}`$ is the Fermi distribution function of noninteracting electrons.

For the periodic phases $`w^{(l)}`$ (l=1,2,3) the matrix elements $`V_{k,k^{}}^{(l)}`$ can be directly calculated and the off-diagonal elements, that enter to Eq. (23), are given by

$$V_{k,k^{}}^{(l)}=\{\begin{array}{cc}\frac{1}{l+1},\hfill & \text{for}k^{}=k\pm 2nk_F,n=1,2\mathrm{}l,\hfill \\ 0,\hfill & \text{otherwise.}\hfill \end{array}$$
(25)
Substituting this expression into Eq. (23) one obtains the final expression for $`n_k^{(l)}`$

$$n_k^{(l)}=\frac{1}{(l+1)^2}\frac{U^2}{(\epsilon _k\epsilon _{k2nk_F})^2},$$
(26)
for $`k_F(1+2(n1))<k<k_F(1+2n)`$.

Analysing this expression one can find that $`n_k^{(l)}`$ changes its behavior at points $`k=3k_F,5k_F,7k_F,\mathrm{}`$ and this change can produce the local maxima at some points. Indeed, we have found that the second order perturbation theory can describe the local maximum at $`k=3k_F`$ for $`n_d=\frac{1}{3}`$. This is illustrated in Fig. 4 where the momentum distribution (exact as well as perturbation results) is displayed for the periodic phases with the period three, four and six. It is clear that this unusual behavior of the momentum distribution at $`k=3k_F,5k_F,7k_F\mathrm{}`$ is caused by the periodic arrangement of the localized $`f`$ electrons, which results in a very simple form of off-diagonal matrix elements $`V_{k,k^{}}^{(l)}`$. It is interesting that a similar unusual behavior of the momentum distribution at $`k=3k_F,5k_F,7k_F\mathrm{}`$ has been observed (predicted) also in the Hubbard model, however in this case it was assigned to a pair (multipairs) of electron-hole excitations .

Finally, let us briefly discuss the case of phase separation. It is well-known  that the ground states of the Falicov-Kimball model for sufficiently small Coulomb interactions ($`U<1`$) and sufficiently small ($`n_d<1/4`$) or large ($`3/4<n_d<1`$) $`d`$-electron concentrations are the phase separated configurations, i.e., configurations in which one-half of lattice is fully empty or fully occupied by $`f`$-electrons. Such configurations are metallic and we expect fully different behavior of the momentum distribution of itinerant electrons in this phase. Unfortunately, the phase separated configurations are not periodic and thus we cannot proceed in the analytic calculations as in the preceding cases, however, the numerical procedure is still possible. To calculate $`n_k`$ numerically in the phase separated region ($`U`$ and $`n_d`$ small) we need to know exactly the ground-state configuration $`w^{ps}`$ for selected $`U`$ and $`n_d`$. In general, it is very difficult to find the ground-state configuration for arbitrary $`U`$ and $`n_d`$ from the phase separated region, however, it is possible to solve this task for some special values of $`U`$ and $`n_d`$. For example, exhaustive small-cluster exact-diagonalization studies that we have performed in our previous paper  for the Falicov-Kimball model in the weak-coupling limit showed that the ground-state configuration of the model for $`U=0.6`$ and $`n_d=1/8`$ is of the type $`w^{ps}=\{111100\mathrm{}111100111\mathrm{}111\}`$. The momentum distribution $`n_k^{ps}`$ for this configuration (calculated numerically using the procedure described in the preceding section) is displayed in Fig. 5a. As we conjectured the momentum distribution of itinerant electrons behaves fully differently in the metallic phase. It seems that there is a discontinuity (or a singular behavior) in $`n_k^{ps}`$ at some critical value of $`k=k_0<k_F`$. To determine exactly which type of behavior realizes near $`k_0`$ we have calculated the finite-size discontinuity $`\mathrm{\Delta }=n_{k_0+\frac{2\pi }{L}}^{ps}n_{k_0\frac{2\pi }{L}}^{ps}`$ as a function of $`1/L`$. The results obtained are plotted in Fig. 5b and they clearly show that there is a discontinuity at $`k=k_0`$. This shows on the Fermi liquid behaviour of itinerant electrons (or some part of them) in the phase separated (metallic) state. To verify this conjecture we have calculated separately contributions to $`n_k^{ps}`$ from different parts of a lattice. Since the configuration $`w^{ps}`$ can be formally considered as a mixture of two phases $`w^a=\{111100\mathrm{}111100\}`$ and $`w^b=\{111\mathrm{}111\}`$ it is natural to divide the lattice into two parts $`a`$ and $`b`$ and to rewrite the summations in Eq. (11) as follows

$`n_k^{ps}`$ $`=`$ $`{\displaystyle \frac{1}{L}}{\displaystyle \underset{j,l}{}}e^{ik(jl)}{\displaystyle \underset{\nu \nu _F}{}}\nu |jl|\nu ={\displaystyle \underset{j,l}{}}\mathrm{\Omega }_{j,l}=n_k^a+n_k^{ab}+n_k^{ba}+n_k^b`$ (27)
$`=`$ $`{\displaystyle \underset{ja,la}{}}\mathrm{\Omega }_{j,l}+{\displaystyle \underset{ja,lb}{}}\mathrm{\Omega }_{j,l}+{\displaystyle \underset{jb,la}{}}\mathrm{\Omega }_{j,l}+{\displaystyle \underset{jb,lb}{}}\mathrm{\Omega }_{j,l}.`$
The momentum dependence of single contributions $`n_k^a,n_k^{ab},n_k^{ba}`$ and $`n_k^b`$ is plotted in Fig. 6a for two values of $`L`$. It is seen that with increasing $`L`$ the contribution $`n_k^{ab}`$ \+ $`n_k^{ba}`$ goes to zero and thus in the thermodynamic limit $`L\mathrm{}`$ only $`n_k^a`$ and $`n_k^b`$ remain finite. The first contribution $`n_k^a`$ exhibits the same behavior as the momentum distribution in the periodic (insulating) phases $`w^{(1)}`$, $`w^{(2)}`$ and $`w^{(3)}`$. There is no sign of any discontinuity or singular behavior at $`k=k_F`$. This result is expected since also the phase $`w^a`$ is periodic. In contrary to this case the second contribution $`n_k^b`$ exhibits an unexpected behavior of the Fermi liquid type with discontinuity at some critical momentum $`k=k_0=0.1\pi `$ that does not coincides however with the Fermi surface momentum $`k_F=\frac{N_d}{L}\pi =0.125\pi `$. Such a behavior as well as the meaning of $`k_0`$ can be easily explained within the formalism described above (a mixture of two phases). Let $`N_d^b`$ be the number of itinerant electrons in the phase $`w^b`$. It can be calculated directly from the expression for $`n_k`$ (Eq. (11)) putting $`j=l`$ and taking the sum only over the lattice sites from $`w^b`$, i.e,

$$N_d^b=\underset{jb}{}\underset{\nu \nu _F}{}\nu |jj|\nu .$$
(28)
In Fig. 6b we plotted the quantity $`k_F^b=\frac{N_d^b}{L^b}\pi `$, that represents the Fermi surface of itinerant electrons in $`w^b`$, as a function of $`1/L`$ ($`L^b=5L/8`$ denotes the size of $`w^b`$ phase). It is seen that $`k_F^b`$ goes to $`k_0`$ for $`L\mathrm{}`$ what provides a clear physical interpretation for $`k_0`$. According these results the itinerant electrons in the phase $`w^b`$ behaves like the Fermi liquid with a discontinuity at $`k_F^b=\frac{N_d^b}{L^b}\pi =k_0`$.

In summary, the momentum distribution $`n_k`$ of itinerant electrons in the one-dimensional Falicov-Kimball model has been calculated for various ground-state phases. In particular, we have examined the periodic phases with period two, three and four (that are ground-states for all Coulomb interactions) as well as the phase separated states (that are ground states for small Coulomb interactions). We have found that for all periodic phases examined the momentum distribution is a smooth function of $`k`$ with no sign of any discontinuity or singular behavior at the Fermi surface $`k=k_F`$. An unusual behavior of $`n_k`$ (a local maximum) is found at $`k=3k_F`$ for electron concentrations outside half-filling. For the phase separated ground states the momentum distribution $`n_k`$ exhibits discontinuity at $`k=k_0<k_F`$. This behavior has been interpreted in terms of a Fermi liquid.

Acknowledgements
This work was supported by the Science and Technology Assistance Agency under Grant APVT-51-021602. Numerical results were obtained using the PC-Farm of the Slovak Academy of Sciences.

## 4 Appendix

Here we give the explicit expressions for coefficients $`x_\mu ^{(n)},y_\mu ^{(n)},z_\mu ^{(n)},v_\mu ^{(n)}`$ from (3) and the explicit expressions for eigenvalues $`\lambda _\mu ^{(n)}(k)`$ of $`h(w^{(n)})`$, ($`n=1,2,3`$):

$$\begin{array}{c}x_\mu ^{(1)}=\frac{1b_\mu ^{(1)}}{1a_\mu ^{(1)}}g_\mu ^{(1)},y_\mu ^{(1)}=g_\mu ^{(1)},\hfill \\ g_\mu ^{(1)}=\left\{1+\left(\frac{1b_\mu ^{(1)}}{1a_\mu ^{(1)}}\right)^2\right\}^{\frac{1}{2}},\hfill \end{array}$$

$$\begin{array}{c}x_\mu ^{(2)}=\frac{1c_\mu ^{(2)}}{1a_\mu ^{(2)}}g_\mu ^{(2)},y_\mu ^{(2)}=\frac{1c_\mu ^{(2)}}{1b_\mu ^{(2)}}g_\mu ^{(2)},z_\mu ^{(2)}=g_\mu ^{(2)},\hfill \\ g_\mu ^{(2)}=\left\{1+\left(\frac{1c_\mu ^{(2)}}{1a_\mu ^{(2)}}\right)^2+\left(\frac{1c_\mu ^{(2)}}{1b_\mu ^{(2)}}\right)^2\right\}^{\frac{1}{2}},\hfill \end{array}$$

$$\begin{array}{c}x_\mu ^{(3)}=\frac{1d_\mu ^{(3)}}{1a_\mu ^{(3)}}g_\mu ^{(3)},y_\mu ^{(3)}=\frac{1d_\mu ^{(3)}}{1b_\mu ^{(3)}}g_\mu ^{(3)},z_\mu ^{(3)}=\frac{1d_\mu ^{(3)}}{1c_\mu ^{(3)}}g_\mu ^{(3)},v_\mu ^{(3)}=g_\mu ^{(3)},\hfill \\ g_\mu ^{(3)}=\left\{1+\left(\frac{1d_\mu ^{(3)}}{1a_\mu ^{(3)}}\right)^2+\left(\frac{1d_\mu ^{(3)}}{1b_\mu ^{(3)}}\right)^2+\left(\frac{1d_\mu ^{(3)}}{1c_\mu ^{(3)}}\right)^2\right\}^{\frac{1}{2}},\hfill \end{array}$$

where

$$\begin{array}{c}a_\mu ^{(1)}(k)=\frac{2}{U}\epsilon _k1+\frac{2}{U}\lambda _\mu ^{(1)}(k),\hfill \\ b_\mu ^{(1)}(k)=a_\mu ^{(1)}(k+\pi ),\hfill \end{array}$$

$$\begin{array}{c}a_\mu ^{(2)}(k)=\frac{3}{U}\epsilon _k2+\frac{3}{U}\lambda _\mu ^{(2)}(k),\hfill \\ b_\mu ^{(2)}(k)=a_\mu ^{(2)}(k+2\pi /3),c_\mu ^{(2)}(k)=a_\mu ^{(2)}(k+4\pi /3),\hfill \end{array}$$

$$\begin{array}{c}a_\mu ^{(3)}(k)=\frac{4}{U}\epsilon _k3+\frac{4}{U}\lambda _\mu ^{(3)}(k),\hfill \\ b_\mu ^{(3)}(k)=a_\mu ^{(3)}(k+\pi /2),c_\mu ^{(3)}(k)=a_\mu ^{(3)}(k+\pi ),d_\mu ^{(3)}(k)=a_\mu ^{(3)}(k+3\pi /2),\hfill \end{array}$$

and

$$\begin{array}{c}\lambda _1^{(1)}(k)=\frac{U}{2}\sqrt{(\frac{U}{2})^2+\epsilon _k^2},\hfill \\ \lambda _2^{(1)}(k)=\frac{U}{2}+\sqrt{(\frac{U}{2})^2+\epsilon _k^2},\hfill \end{array}$$

$$\begin{array}{c}\lambda _1^{(2)}(k)=2r\mathrm{cos}(\frac{\varphi }{3})+\frac{2U}{3}\hfill \\ \lambda _2^{(2)}(k)=2r\mathrm{cos}(\frac{\pi }{3}+\frac{\varphi }{3})+\frac{2U}{3}\hfill \\ \lambda _3^{(2)}(k)=2r\mathrm{cos}(\frac{\pi }{3}\frac{\varphi }{3})+\frac{2U}{3}\hfill \\ q=cos(3k)+(\frac{U}{3})^3,r=\sqrt{(\frac{U}{3})^2+1},\varphi =\mathrm{arccos}\left(\frac{q}{r^3}\right),\hfill \end{array}$$

$$\begin{array}{c}\lambda _1^{(3)}(k)=\frac{\sqrt{6}}{12}p\frac{1}{12}(48a6q288cq^124a^2q^1+72\sqrt{6}bp^1)^{1/2}+\frac{3}{4}U,\hfill \\ \lambda _2^{(3)}(k)=\frac{\sqrt{6}}{12}p+\frac{1}{12}(48a6q288cq^124a^2q^1+72\sqrt{6}bp^1)^{1/2}+\frac{3}{4}U,\hfill \\ \lambda _3^{(3)}(k)=\frac{\sqrt{6}}{12}p\frac{1}{12}(48a6q288cq^124a^2q^172\sqrt{6}bp^1)^{1/2}+\frac{3}{4}U,\hfill \\ \lambda _4^{(3)}(k)=\frac{\sqrt{6}}{12}p+\frac{1}{12}(48a6q288cq^124a^2q^172\sqrt{6}bp^1)^{1/2}+\frac{3}{4}U,\hfill \end{array}$$

$$\begin{array}{c}a=3U^2/8+4,b=U^3/8,c=U^2/43U^4/2562\mathrm{cos}(4k)+2,\hfill \\ p=(4a+q+48cq^1+4a^2q^1)^{1/2},\hfill \\ q=(288ac+108b^28a^3+12s)^{1/3},\hfill \\ s=(768c^3+384c^2a^248ca^4+432acb^2+81b^412b^2a^3)^{1/2}.\hfill \end{array}$$

Figure Captions

Fig. 1. The momentum distribution of the one dimensional Falicov-Kimball model calculated for $`n_d=\frac{1}{2}`$ and several different values of $`U`$.

Fig. 2. (a) The momentum distribution of the one dimensional Falicov-Kimball model calculated for $`n_d=\frac{1}{3}`$ and several different values of $`U`$. (b) The weak-coupling results for the momentum distribution on the enlarged scale.

Fig. 3. (a) The momentum distribution $`n_k`$ of the one dimensional Falicov-Kimball model calculated for $`n_d=\frac{1}{4}`$ and several different values of $`U`$. (b) The weak-coupling results for the momentum distribution on the enlarged scale.

Fig. 4. (a) The lowest-order perturbation results for the momentum distribution of the Falicov-Kimball model calculated for three different $`d`$-electron concentrations. (b) A comparison of exact and perturbation results obtained for $`U=0.1`$ and two different $`d`$-electron concentrations.

Fig. 5. (a) The momentum distribution $`n_k^{ps}`$ of the one dimensional Falicov-Kimball model calculated numerically for $`n_d=\frac{1}{8}`$, $`U=0.6`$ and $`L=3200`$ sites. (b) The finite-size discontinuity $`\mathrm{\Delta }=n_{k_0+\frac{2\pi }{L}}^{ps}n_{k_0\frac{2\pi }{L}}^{ps}`$ as a function of $`1/L`$.

Fig. 6. (a) Contributions to the momentum distribution $`n_k^{ps}`$ of the one dimensional Falicov-Kimball model at $`n_d=\frac{1}{8}`$ from different parts of lattice ($`U=0.6`$ and $`L=3200`$). (b) $`k_F^b=\frac{N_d^b}{L^b}\pi `$ as a function of $`1/L`$.


text:
# Melting and Equilibrium Shape of Icosahedral Gold Nanoparticles

## Abstract

We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that the surface of the cluster does not pre-melt, but rather remains ordered up to the melting $`T_\mathrm{m}`$. However the increasing mobility of vertex and edge atoms significantly soften the surface structure, leading to inter- and intra-layer diffusion, and shrinking of the average facet size, so that the average shape of the cluster is nearly spherical at melting.

, ,

Gold particles consisting of tens to thousands of atoms have unique optical and mechanical properties and hold great promise as building blocks for nano-bioelectronic devices , catalysts , and sensors . It is therefore natural that the physics and chemistry of these materials are a current research subject of great interest . For future applications knowledge of the structure and stability of gold nanoparticles of different size and morphology is particularly important.

While bulk gold has an fcc crystal structure, the competition between bulk and surface energies in nanometer sized gold crystallites can result in several different competing structures . Depending on cluster size and external conditions transitions between these structures have been observed . One such structure which has been observed both in simulations  and in experiments , is the “Mackay icosahedron”, consisting of 20 slightly distorted fcc tetrahedra, with four $`\{111\}`$ faces each, meeting at the center to form an icosahedral shaped cluster. The internal faces of the tetrahedra meet at strain inducing twin grain boundaries with hcp structure, leaving the cluster with 20 external $`\{111\}`$ facets. Theoretical models  have predicted different limits for the stability of such icosahedral clusters, and it is unclear whether their formation is an equilibrium or rather a kinetic process . Nevertheless, it is natural to suppose that formation of this structure is related to the very high stability of the $`\{111\}`$ external surfaces. Simulations  and experiments  on bulk slab-like geometries with exposed $`\{111\}`$ surfaces have shown that, unlike the $`\{100\}`$ and $`\{110\}`$ surfaces which melt below the bulk melting temperature $`T_\mathrm{m}`$, the $`\{111\}`$ surface neither melts nor roughens but remains ordered up to and above $`T_\mathrm{m}`$, and can in fact lead to superheating of the solid . In light of this observation it is interesting to consider how the high stability of the $`\{111\}`$ facets effects the melting and equilibrium shape of such icosahedral nanoclusters.

In order to address this issue, we have performed detailed numerical simulations of icosahedral gold nanoclusters of a few thousand atoms, obtained by cooling from the melt. We pay particular attention to the behavior of the surface atoms and to the equilibrium shape. We find a sharp first order melting transition $`T_\mathrm{m}`$. Unlike earlier results on smaller cuboctahedral clusters , which include non $`\{111\}`$ facets that pre-melt below $`T_\mathrm{m}`$, we find no surface pre-melting of the $`\{111\}`$ facets of our icosahedral cluster. Nevertheless, we find that there is a considerable softening of the cluster surface roughly $`200`$ K below $`T_\mathrm{m}`$ due to the motion of atoms along the vertices and edges of the cluster. In this region we find both intra-layer and inter-layer diffusion of atoms, which increases considerably as $`T_\mathrm{m}`$ is approached. The equilibrium shape progresses from fully faceted, to faceted with rounded edges, to nearly spherical just below $`T_\mathrm{m}`$. Throughout this region, the interior atoms of the cluster remain essentially perfectly ordered, until $`T_\mathrm{m}`$ is reached.

Using the many-body “glue” potential  to model interactions among gold atoms, we carry out molecular dynamics simulations, integrating the classical equations of motion with the velocity Verlet algorithm  with a time step of $`4.3`$ fs. The results presented here are for a $`2624`$ atom cluster, with a diameter of $`20`$ Å, but we have also considered other sizes. We start our simulations at a high $`T=1500`$ K $`>T_\mathrm{m}`$, and cool using the Andersen thermostat method  to $`1000`$ K. We then cool, in intervals of $`100`$ K, down to $`200`$ K, using $`5\times 10^6`$ steps ($`21`$ ns) at each temperature. Even though our $`N=2624`$ atoms is not a “magic number” for a perfect icosahedral structure (the nearest such number being $`2868`$), the cluster structure we find with this method is nevertheless clearly a Mackay icosahedron consisting of slightly distorted tetrahedra with different number of atoms, but with a missing central atom. Similar icosahedral structures were obtained in runs with different particle numbers. Such a central vacancy, postulated for copper and aluminum but not for gold , has been considered previously  as a means of partially relieving the strain caused by the hcp twin grain boundaries between the fcc tetrahedra.

To study melting and the equilibrium shape, we next heat the cluster up using constant temperature molecular dynamics. To compute equilibrium properties, we take at each temperature $`10^6`$ steps ($`4.3`$ ns) for equilibration, followed by $`10^7`$ steps ($`43`$ ns) to compute averages. We take fine temperature increments in the vicinity of the cluster melting transition. In Fig. 1 we show our results for the average potential energy vs. temperature. We found the cluster to melt at $`T_\mathrm{m}=1075`$ K, with a discontinuous jump in potential energy. Over the whole temperature range from 200 K to 1200 K gold atoms were never observed to evaporate from the cluster.

To characterize the structure of the cluster, we measure the standard bond orientational order parameters $`Q_6`$, $`\widehat{W}_6`$, $`Q_4`$ and $`\widehat{W}_4`$  which are often used to distinguish between different phases of condensed materials . These bond order parameters, designed to probe the degree and type of crystallinity, are sensitive to the orientational correlations of “bonds”, i.e. the vectors joning pairs of neighboring atoms. In the liquid phase, such correlations decay quickly with growing distance and the bond order parameters vanish. In crystalline solids, on the other hand, orientational bond correlations persist over large distances leading to order parameters with finite values. We refer the reader to the work of Ref.  for the definition of these quantities, and their values in common crystal structures. To distinguish between bulk and surface behavior, we first identify all atoms on the surface of the cluster, then the atoms in the first sub layer below the surface, and so on; the cluster has $`9`$ such layers. We label as “interior” atoms those lying below the fourth sub layer (our results are essentially unchanged if we define the “interior” as all atoms below the first sub layer). In Fig. 2$`a`$ we plot the bond order parameters averaged over only bonds between the interior atoms. We see $`Q_4,\widehat{W}_40`$ at all $`T`$, while $`Q_6`$ and $`\widehat{W}_6`$ take finite values for $`T<T_\mathrm{m}`$ appropriate to the Mackay icosahedron. $`Q_6`$ and $`\widehat{W}_6`$ remain essentially constant, decreasing only slightly just below $`T_\mathrm{m}`$, indicating that the bulk ordering remain stable up until melting. In contrast, Fig. 2$`b`$ shows the bond order parameters averaged over only bonds between the surface atoms. Again $`Q_4,\widehat{W}_40`$ at all $`T`$, while $`Q_6`$ and $`\widehat{W}_6`$ take finite values for $`T<T_\mathrm{m}`$. However here we see a much more pronounced decrease, particularly in $`Q_6`$ starting well below $`T_\mathrm{m}`$, until both vanish at melting (the finite value of $`Q_6`$ above melting is a finite size effect that decreases as the cluster size increases). Thus, while the surface remains ordered below $`T_\mathrm{m}`$, i.e. $`|Q_6|,|\widehat{W}_6|>0`$, the surface order softens to a much greater extent than does the bulk as $`T_\mathrm{m}`$ is approached.

Next we consider the diffusion of the surface atoms. In Fig. 3$`a`$ we plot, for several different temperatures, the average mean square displacement $`|\mathrm{\Delta }𝐫(t)|^2|𝐫(t)𝐫(0)|^2`$ vs. time $`t`$, where the average is over all the atoms which were initially on the surface of the cluster. At $`T=600`$ K, diffusion is very slow, with displacements after $`20`$ ns remaining less than one atomic separation. At $`T=900`$ K, almost $`200`$ K below $`T_\mathrm{m}`$, diffusion is significant. At $`T=1060`$ K, $`15`$ K below $`T_\mathrm{m}`$, the mean square displacement saturates at large $`t`$, indicating that atoms now diffuse the entire length of the cluster. Fitting the early time linear part of these curves, $`|\mathrm{\Delta }𝐫(t)|^26Dt`$, we plot the diffusion constant in Fig. 3$`b`$.

The question thus arises how to reconcile this observed surface diffusion below $`T_\mathrm{m}`$ with the absence of surface melting that is indicated by the finite bond orientation order parameters of Fig. 2$`b`$. One possibility is that, as the temperature approaches $`T_\mathrm{m}`$, all surface atoms become more mobile but translational order is maintained due to the presence of a periodic substrate formed by the ordered sub-layers below the surface. Our simulations, however, point to a different picture (see last row of figures shown in Fig. 4). For each atom initially on the surface of the cluster, we compute its average position $`\overline{𝐫}𝐫`$, and its average displacement correlation matrix $`d_{\alpha \beta }(r\overline{r})_\alpha (r\overline{r})_\beta `$, where $`\alpha ,\beta =x,y,z`$ and the $`\mathrm{}`$ stand for averages over $`25`$ configurations, sampled every $`43`$ ps of simulation time. Taking the eigenvectors of $`d_{\alpha \beta }`$ and the square root of their corresponding eigenvalues to define the axes and principal radii of an ellipsoid, gives a convenient representation for the root mean square displacement of the atom. In the last row of Fig. 4 we plot these ellipsoids for each atom initially on the surface, centering the ellipsoid at the average position of the atom $`\overline{𝐫}`$. We show such plots for the same temperatures as in Fig. 3$`a`$. We clearly see that for $`T=600`$ K and $`900`$ K, the biggest ellipsoids are at the vertices and edges, while those for atoms in the facets are in general smaller. If we let the time that we average over increase, we find that the ellipsoids at the vertices and edges grow in size, corresponding to diffusion, while those in the middle of the facets stay approximately the same, corresponding to thermal vibrations without diffusion. A more detailed analysis shows that significant interlayer exchange takes place between the two topmost layers as much as $`200`$ K below $`T_\mathrm{m}`$. In Fig. 4 one can see ellipsoids oriented normal to the cluster surface, corresponding to this interlayer diffusion. For the higher temperatures, $`T=1060`$ K just below melting, and $`T=1100`$ K just above melting, diffusion is pronounced throughout the entire surface.

Finally, we consider the effects of the vertex and edge atom diffusion on the equilibrium shape of the cluster. Because of the small cluster size, the instantaneous shapes fluctuate significantly at high temperatures. But since our simulation algorithm conserves angular momentum, and the angular momentum is zero, our sample does not rotate as a whole. Hence we can compute a well defined average equilibrium shape at each temperature. We measure this equilibrium shape by averaging over the instantaneous shapes as follows. We divide space up into $`842`$ approximately equal solid angles , corresponding roughly to the number of surface atoms. We then average the position of the surface atoms found in each solid angle over $`1000`$ configurations sampled at equal times throughout the simulation of total time $`43`$ ns. This defines the average radial position of the cluster within each solid angle, and hence the average cluster shape. In the top row of Fig. 4 we show the resulting equilibrium shapes for several temperatures. We see that the shape is rounding out as the temperature increases, assuming a nearly perfect spherical shape above $`T_\mathrm{m}`$.

To quantify this, we compute the curvature distribution of the surface as follows. Using the average position of the surface in a given solid angle and its nearest neighbors, we fit to determine the best tangent plane to these points. Defining the normal to this plane as the $`z`$ axis, we then find the best paraboloid that fits through the points. The principal curvatures of this paraboloid then give our approximation for the two principal curvatures of the surface at the given solid angle. We define $`\kappa `$ to be the maximum of these two principal curvatures. In the middle row of Fig. 4 we plot histograms of $`\kappa `$ as one varies over all the solid angles defining the average surface. At $`T=600`$ K and $`900`$ K we see a sharp peak at $`\kappa =0`$ corresponding to the points on flat facets, and a high $`\kappa `$ tail corresponding to higher curvatures on the edges and vertices. At $`T=1060`$ K, just below $`T_\mathrm{m}=1075`$ K, the peak at $`\kappa =0`$ has essentially vanished, and one has a broad distribution centered about $`\kappa 1/R`$ with $`R=21.5`$ Å, the radius of the spherical liquid drop above $`T_\mathrm{m}`$. At $`T=1100`$ K, just above $`T_\mathrm{m}`$, the distribution becomes very sharply peaked about $`\kappa =1/R`$.

To conclude, we have found that gold nanoparticles of a few thousand atoms form a Mackay icosahedral structure, with missing central atom, when cooled from a liquid. Upon slow heating, we find that this bulk structure remains stable up to a sharp first order melting. The surface remains ordered with no pre-melting below $`T_\mathrm{m}`$, however it softens considerably with increasing diffusion due to mobile vertex and edge atoms. As $`T_\mathrm{m}`$ is approached, this diffusion of edge atoms leads to significant shrinkage of the $`\{111\}`$ facet sizes in the average cluster shape, leading to an almost spherical shape just below $`T_\mathrm{m}`$. In addition to the cluster of $`2624`$ atoms reported upon here, we have also considered clusters of different sizes with $`603`$ and $`1409`$ particles. While the melting temperature $`T_\mathrm{m}`$ was observed to increase with increasing cluster size, we continued to find the same general features, with the surface softening tracking the increase in $`T_\mathrm{m}`$. It would be interesting to know how this surface softening is related to morphological transitions observed in gold nanorods at temperatures below the melting temperature .

This work was funded in part by DOE grant DE-FG02-89ER14017.


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# The Gauge Dependence of Imaginary Part of physical amplitude 𝑊⁺→𝑢_𝑖𝑑̄_𝑗 in Quark Mixing Matrix Renormalization

## Abstract

We investigate the current renormalization prescriptions of quark mixing matrix and found that there is gauge dependence in the imaginary part of physical amplitude $`W^+u_i\overline{d}_j`$ in two main renormalization prescriptions. Our conclusion may affect the renormalization of the quark mixing matrix and indicates that it needs more investigation about the gauge independence in quark mixing matrix renormalization.

preprint: BIHEP-TH-2003-33

The contents has been moved to hep-ph/0312134.


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# Twist-bend instability for toroidal DNA condensates

## Abstract

We propose that semiflexible polymers in poor solvent collapse in two stages. The first stage is the well known formation of a dense toroidal aggregate. However, if the solvent is sufficiently poor, the condensate will undergo a second structural transition to a twisted entangled state, in which individual filaments lower their bending energy by additionally orbiting around the mean path along which they wind. This “topological ripening” is consistent with known simulations and experimental results. It connects and rationalizes various experimental observations ranging from strong DNA entanglement in viral capsids to the unusually short pitch of the cholesteric phase of DNA in sperm-heads. We propose that topological ripening of DNA toroids could improve the efficiency and stability of gene delivery.

Single polymers collapse from a random coil conformation to a dense state once the solvent gets sufficiently poor GrosbergKhokh . For a flexible chain the condition of minimal surface energy yields an approximately spherical globule, but for semiflexible polymers the situation is more complex ToroidFormation : The local structure of the dense phase then consists of essentially straight chains with a basically parallel alignment, in order to minimize bending energy and maximize density, respectively. Such a state can be characterized by a smooth field of tangent vectors, but in the spherical case this field must have at least two energetically unfavorable defects on the surface (you can’t comb a sphere). However, for a *torus* many defect-free fields are possible. Indeed, DNA, the probably best studied semiflexible polymer, readily forms beautiful nanotori after adding any one of a variety of possible condensing agents (like polyethylenglycol (PEG), multivalent counterions, or bundling proteins) to a dilute solution of DNA chains Bloomfield . These tori are surprisingly monodisperse, having a radius comparable to the persistence length of DNA ($`\mathrm{\hspace{0.17em}50}\mathrm{nm}`$) basically independent of the condensation method Bloomfield .

Consider such a condensate, in which the chain is wound up like a garden hose to form a torus with axial and tubular radii $`r_1`$ and $`r_2`$, respectively. Since $`r_1`$ is the average radius of curvature of the chain, a simple scaling analysis balancing a bending energy $`A/r_1^2`$ per unit length of polymer and a surface energy $`\sigma `$ per unit area of the torus yields ToroidFormation  $`r_1(\sigma /A)^{2/5}V^{1/5}`$ and $`r_2(\sigma /A)^{1/5}V^{2/5}`$, where the chain volume $`Vr_1r_2^2`$ as well as the packing density are assumed constant. Hence, the aspect ratio $`\xi =r_1/r_2(\sigma /A)^{3/5}V^{1/5}`$ shrinks if $`\sigma `$ or $`V`$ increase (*i.**e.*, if the solvent gets poorer or the chain longer), and thus the torus “fattens”. In this case it is no longer justified to calculate the bending energy with some average radius of curvature $`\rho =r_1`$. In fact, since $`\rho ^2\rho ^2`$ (by virtue of Jensen’s inequality), the actual curvature energy should be larger. However, the same argument indicates that the condensate can *lower* its bending energy by redistributing curvature more evenly. In this letter we demonstrate that indeed below a critical aspect ratio $`\xi _\mathrm{c}`$ (or above a critical surface tension $`\sigma _\mathrm{c}`$) the system spontaneously relaxes bending energy by *twisting* the bundle of polymer strands.

Indirect indications of such a twisted state can be found in computer simulations Simulations . Analyzing Cryo-EM experiments on DNA toroids Cryo  Hud et al. proposed non-local DNA winding and equidistribution of bending in toroids Hud95 . Besides indications for the non-trivial *local* organization of DNA in toroids there are several lines of evidence for a global, *topological*, non-triviality coming from *in vivo* studies: Certain bacteriophages, whose DNA is (due to a genetic modification) no longer attached to their nucleocapsid, display unusually strong knotting of the genome PhageKnotting . And the chirality of the highly confined sperm-chromatin is surprisingly pronounced, with a pitch 10 times shorter than in vitro Livolant . These findings make us wonder whether there is a connection to the topological ripening we will now discuss.

Let us begin our quantitative analysis of the situation by neglecting the connectivity of the chain. More specifically, we will first formulate a *local* theory which is based on the above mentioned nematic field $`𝒏`$ of unit tangent vectors deGennesMayer . The path of the actual polymer will later be recovered as an integral curve of this flow field, and its global topological properties can then be studied. The elastic energy $`e`$ per unit volume, describing the deviation from perfectly parallel alignment, is the Frank-Oseen free energy of a uniaxial nematic liquid crystal deGPro95

$$e=\frac{K_1}{2}\left(𝒏\right)^2+\frac{K_2}{2}\left(𝒏(\times 𝒏)\right)^2+\frac{K_3}{2}\left(𝒏\times (\times 𝒏)\right)^2,$$
(1)
where the three terms correspond to splay, twist, and bend deformations, respectively. Assuming the condensate to behave like an incompressible liquid the first term (splay) must vanish identically in order to maintain a constant polymer density throughout the condensate foot0 , while the other two terms divide the elastic energy between themselves. The total energy is of course the integral of Eqn. (1) over the torus volume.

It is convenient to discuss this situation in suitable toroidal coordinates $`\{r,\vartheta ,\phi \}`$, defined by

$`x`$ $`=`$ $`(r_1r\mathrm{cos}\vartheta )\mathrm{cos}\phi ,`$ (2a)
$`y`$ $`=`$ $`(r_1r\mathrm{cos}\vartheta )\mathrm{sin}\phi ,`$ (2b)
$`z`$ $`=`$ $`r\mathrm{sin}\vartheta .`$ (2c)
The nematic field is now represented as $`𝒏=n_r𝒆_r+n_\vartheta 𝒆_\vartheta +n_\phi 𝒆_\phi `$ (where the $`𝒆_i=_i𝒓/|_i𝒓|`$ are the toroidal unit tangent vectors). When inserting this into Eqn. (1) and integrating over the volume, we obtain the elastic energy as a functional of $`n_r(r,\vartheta ,\phi )`$, $`n_\vartheta (r,\vartheta ,\phi )`$, and $`n_\phi (r,\vartheta ,\phi )`$. At the surface of the torus the boundary condition $`n_r(r=r_2)=0`$ must hold, and owing to rotational symmetry we will henceforth make the (nontrivial but very reasonable) assumption that none of the coordinate functions depends on $`\phi `$. These steps reduce the task of finding the optimal polymer winding to a two-dimensional variational problem.

Now that the mathematical problem is formulated, let us first have a look at the full solution, which we obtained numerically via a conjugate gradient minimization PreFla92 . The results confirm the suspicions made above: For large enough aspect ratio $`\xi =r_1/r_2`$ the equilibrium nematic field is $`𝒏=𝒆_\phi `$, corresponding to simple circumferential winding of the polymer. But as the torus grows sufficiently fat, a continuous transition occurs to a state in which (simultaneously throughout the entire torus) $`𝒏`$ acquires components in $`𝒆_\vartheta `$\- and $`𝒆_r`$-direction, *i.**e.*, the polymer additionally winds around the tubular circle, see Fig. 1. This winding relaxes bending energy, but only at the expense of the additional twist, which is zero when $`𝒏=𝒆_\phi `$. Consequently, this twist instability occurs more readily if the ratio $`\eta =K_2/K_3`$ of twist and bend modulus is small. All this is confirmed in Fig. 2, where we show the maximum twist angle, which is a suitable order parameter, as a function of the aspect ratio $`\xi `$ of the torus. Note that the calculation is reliable down to the value $`\xi =1`$, where the hole in the torus degenerates to a point, the only possible tangent vector is $`𝒆_\vartheta `$ and thus $`\varphi =\pi /2`$.

The mathematical task of functional minimization can often be accurately approximated by devising a variational ansatz which is analytically tractable. The following choice turns out to be remarkably good: We will first assume that the nematic field does not have a component in $`𝒆_r`$-direction. The tangential boundary condition $`n_r(r=r_2)=0`$ is then automatically taken care of. The remaining two components must satisfy the normalization condition $`n_\vartheta ^2+n_\phi ^2=1`$, and it thus suffices to specify one of them, say $`n_\vartheta `$. It is easy to check that any ansatz of the form $`n_\vartheta =f(r)/[1(r/r_1)\mathrm{cos}\vartheta ]`$ with an arbitrary function $`f(r)`$ yields a divergence free nematic field. We choose a linear $`f(r)=\omega r/r_2`$, *i.**e.*

$$n_\vartheta (r,\vartheta ;\omega )=\omega \frac{r/r_2}{1(r/r_1)\mathrm{cos}\vartheta },$$
(3)
where $`\omega `$, which we may call the “twisting strength”, is the only free parameter of the ansatz. With this choice we go back into the Frank-Oseen free energy (1), calculate the derivatives, and integrate over the volume of the torus. Since the sign of $`\omega `$ only determines the *handedness* of the twisted structure, it cannot influence the free energy $`E`$, which thus must be an even function of $`\omega `$ foot1 . An expansion in powers of $`\omega ^2`$ then yields

$$\frac{E}{K_3r_2}=g_0(\xi )+g_2(\xi ,\eta )\omega ^2+g_4(\xi ,\eta )\omega ^4+𝒪(\omega ^6),$$
(4)
where the expansion coefficients $`g_i`$ are functions of the system parameters foot2 . In particular, $`g_0`$ has the simple form

$$g_0(\xi )=\mathrm{\hspace{0.33em}2}\pi ^2\left(\xi \sqrt{\xi ^21}\right)\stackrel{\xi \mathrm{}}{}\pi ^2/\xi .$$
(5)
This term contributes even if the twist $`\omega `$ vanishes. In fact, it coincides with the bending energy of a chain of length $`L`$ which has a curvature energy $`A/\rho ^2`$ per unit length ($`\rho `$ being the local radius of curvature), and which is wound without additional looping within a torus of volume $`V`$—provided the (intuitively clear) relation $`K_3V=AL`$ holds. This relates the nematic bending modulus $`K_3`$ to the more usual polymer stiffness $`A`$.

While $`g_0`$ helped us to map our parameters, $`g_2`$ will localize the phase transition. The reason is that Eqn. (4) has the form of a Landau free energy as it occurs for phase transitions with a scalar order parameter, $`\omega `$, and it predicts a continuous transition at the point where the coefficient of the quadratic term vanishes, *i.**e.*, $`g_2(\xi ,\eta )=0`$. This results in the phase boundary

$$\eta =\frac{1}{2}+\frac{\xi ^21}{4\xi ^2}\left[1+6\xi \left(\sqrt{\xi ^21}\xi \right)\right].$$
(6)
This boundary is shown in Fig. 3, together with exact points originating from the full functional minimization. It quantifies the conclusion that toroidal condensates will spontaneously twist if the aspect ratio $`\xi =r_1/r_2`$ is small (and the torus thus fat), and if the ratio of elastic moduli $`\eta =K_2/K_3`$ is small, *i.**e.* if twisting a bundle is easy compared to bending it. For large $`\xi `$ Eqn. (6) asymptotically behaves like $`\eta \frac{5}{16}\xi ^2`$, thereby explaining the exponent $`2`$, which is also indicated in Fig. 3 and which actually describes the whole phase boundary quite well. The agreement between the simple one-parameter variational ansatz and the full calculation is remarkably good. It can even be improved by including an additional prefactor $`1\frac{r}{r_1}`$ into Eqn. (3). Particularly for small $`\xi `$ this improved ansatz agrees better with the exact answer, basically since the new prefactor cancels the unphysical divergence of the denominator for $`rr_1`$ at $`\vartheta =0`$. The analytical expression for the phase boundary is quite involved and will not be shown here, but it has the same large $`\xi `$ asymptotics (see Fig. 3).

Both the ansatz as well as the full numerical solution point to an upper critical ratio of elastic moduli, $`\eta _\mathrm{c}`$, beyond which the system will no longer spontaneously twist. Even at the lowest possible aspect ratio $`\xi =1`$ the energetic cost for twisting has become so large that it no longer admits a bending relaxation. The ansatz (3) gives $`\eta _\mathrm{c}=\frac{1}{2}`$, the improved ansatz gives $`\eta _\mathrm{c}0.829`$, while the full numerical solution suggests the deceptively simple result $`\eta _\mathrm{c}=1`$. We have no analytical support for the latter, but we also want to remind that the limit $`\xi 1`$ is somewhat academic, because our tacit assumption that the condensate shape is strictly toroidal will most likely break down in this case Odijk .

We have thus seen that the ratio $`\eta `$ and the torus geometry $`\xi `$ uniquely specify the twist-state of the condensate. However, while one can easily measure $`\xi `$ in an experiment (just by visual inspection), it is hard to specify in advance. In contrast to that, the surface tension $`\sigma `$ can be readily changed (for instance via the concentration of condensing agents), but its actual value is hard to measure. In our simple model it is of course not difficult to add a tension term $`\sigma `$ times the torus surface $`S`$ to the condensate energy. Using $`S\xi ^{1/3}V^{2/3}`$, one can re-express the twisting transition as being driven by increasing $`\sigma `$, and it remains continuous. However, practical considerations would advise to tune $`\sigma `$ only for the purpose of modifying $`\xi `$, but subsequently use $`\xi `$ as the independent variable. This way one needs no longer (neither theoretically nor practically) worry about how a particular concentration of condensing agents gives rise to a particular torus geometry.

After these local considerations it is time to study global aspects of the polymer structure. Let us start with the flow itself. It can be shown that incompressibility, $`𝒏=0`$, together with axial symmetry causes the flow to be Hamiltonian—hence one more conservation law exists foot4 . In our case it forces the flow lines to stay on two-dimensional slightly deformed toroidal surfaces, such that the total flow consists of a nested structure of invariant tori. In fact, our ansatz (3) follows readily from the quadratic Hamiltonian $`H=\frac{1}{2}\xi \omega r^2`$, which is constant on circular tubular layers. Of course, the actual polymer has to switch between these layers, reminding us that irrespective of twist none of the above structures can be realized without localized defects Park98 .

There is one global aspect of the polymer structure in which it differs fundamentally from a plainly wound torus: As is visible in Fig. 1, the path of the polymer threads it repeatedly through the middle hole. Moreover, the amount of this looping (as measured *e.**g.* by the average change in $`\vartheta `$ per turn) depends on the layer. This effect implies that the entire polymeric strand is heavily entangled with itself. A rough estimate for $`\xi =1.5`$ and polymer length $`L=15\mu \mathrm{m}`$ gives about 30 threadings through the hole. In fact, were it not for the two free ends, these knotted states were topologically inaccessible. In other words, unlike the initial collapse, the second stage, the structural ripening, relies on the motion of the free chain ends and is thus a much slower process.

On the other hand this structural ripening meets no kinetic barriers during the relaxation to its twisted ground state, downhill the free energy landscape. The motion of the two free ends is then energetically directed and their local rearrangement does not involve the highly improbable threading through the toroid hole in 3D space. In addition, the weak chiral interaction of DNA molecules Livolant  neglected above, gives rise to a (small) chiral term in the elastic free energy, which might contribute to the symmetry breaking and “guide” the twisting in a preferred direction.

It is also tempting to explain the unusually short DNA cholesteric pitch (10 times shorter than *in vitro*) in sperm chromatin assuming that the weak DNA chirality merely determines the handedness of twist whereas its pitch is given by the twisted state of polymer strands after the topological ripening took place. Moreover, the severe knotting in highly dense phage heads, where the $`2\mathrm{n}\mathrm{m}`$ thick DNA has little space left for usual entropic entanglement effects, suggests the same explanation—in particular since it is far more pronounced for genetically modified phages in which the DNA is no longer attached to the capsid and can thus undergo structural ripening.

Finally, is the predicted effect strong enough to be of some relevance for DNA condensation and gene delivery? For typical experimental parameters of DNA length $`L=1530\mu \mathrm{m}`$, $`\xi 1.52.5`$, bending stiffness $`A50k_\mathrm{B}T\mathrm{nm}`$, and inter-helical distance $`d3\mathrm{n}\mathrm{m}`$ we obtain first the elastic constant $`K_3A/d^220\mathrm{p}\mathrm{N}`$, which is dominated by the bending stiffness deGennesMayer . The twist constant $`K_2`$ can be estimated by the decondensation force $`2\mathrm{p}\mathrm{N}`$ obtained in single molecule experiments with condenser spermidine condenser\_spermidine . The difference in elastic energy between the twisted and untwisted states, as bounded below by the the variational ansatz, lies in the range $`1530k_\mathrm{B}T`$. This indicates that topological ripening stabilizes the condensate. In addition, if the solvent quality abruptly improves, the twisted DNA will unfold more inertly than its untwisted counterpart, due to heavy entanglement with itself. If this stabilization occurs on the typical time scales relevant for gene therapeutical applications, it might prevent a premature digestion of the genetic material by the host organism and influence (positively) the efficiency of the gene delivery process.

We thank H. Schiessel, K. Kremer, I. Pasichnyk, and A. Ryskin for helpful discussions.