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# Abstract

## Abstract

It is shown how in principle for non-abelian gauge theories it is possible in the finite volume hamiltonian framework to make sense of calculating the expectation value of $`A^2=d^3x\left(A_i^a(\stackrel{}{x})\right)^2`$. Gauge invariance requires one to replace $`A^2`$ by its minimum over the gauge orbit, which makes it a highly non-local quantity. We comment on the difficulty of finding an expression for $`A_{\mathrm{min}}^2`$ analogous to that found for the abelian case, and the relation of this question to Gribov copies. We deal with these issues by implementing the hamiltonian on the so-called fundamental domain, with appropriate boundary conditions in field space, essential to correctly represent the physics of the problem.

## 1 Introduction

The question of a dimension-two condensate in QCD or in pure gauge theories , is a fascinating one. Condensates are believed to be connected to the non-perturbative structure of the theory. In a theory without manifest dimensional parameters the only evident operator for such a condensate is in terms of the vector potential itself $`V^1A^2`$. This is certainly the simplest object one can imagine in a pure gauge theory, but it suffers from the obvious defect that it is not gauge invaraint and so cannot have any physical meaning. In perturbation theory this can be remedied when one replaces the vector potential by its transverse part, satisfying $`_\mu A^\mu (x)=0`$.

Irrespective of the question if one could separate off the perturbative contribution, it is not at all clear if one can even make sense of calculating $`A^2`$ non-perturbatively. It is only the latter point we address in this paper, by using the hamiltonian framework. An essential ingredient is to consider $`A_{\mathrm{min}}^2`$, which minimizes $`A^2`$ along the gauge orbit. In the abelian case this can be expressed in terms of the field strength , with some non-locality involved. In Sect. 2 we point out that the difficulty to find a similar formula for $`A_{\mathrm{min}}^2`$ in the non-abelian case is related to the Gribov copy problem .

We will then show in Sects. 3 and 4 how the hamiltonian formulation in a finite volume, using the Coulomb gauge , can deal with the Gribov issue by restricting the transverse gauge fields to the fundamental domain . On its boundary, $`A_{\mathrm{min}}^2`$ is degenerate , and it is this that allows one to consistently define $`A^2=0|V^1A_{\mathrm{min}}^2|0`$. Non-perturbative contributions typically arise when the wave functional starts to reach the boundary of the fundamental domain. This has been successfully implemented in the past to calculate the low-lying spectrum in a finite volume (for a review see Ref. ).

The finite volume cutoff allows us to define the contribution coming from the low-lying modes for which the wave functional is affected by the boundary of the fundamental domain, in terms of an effective hamiltonian for these modes. By excluding the perturbative contributions coming from the modes that are integrated out, in as far as they do not interact with the low-lying modes kept in the effective hamiltonian, this gives by construction a finite result. This is presented in Sect. 5, and illustrates that $`A^2`$ indeed receives a non-perturbative contribution due to the boundary conditions in field space, properly reflecting the non-trivial geometry of the configuration space .

We resist the temptation of subtracting the perturbative result obtained with the effective hamiltonian, to avoid the usual difficulties with defining a condensate unambiguously. The aim of this paper is to demonstrate that there is a way to define $`A^2`$ beyond perturbation theory.

## 2 Abelian gauge theories

An elegant expression for abelian gauge theories exists, that splits $`A^2`$ in transverse and longitudinal parts, which when expressed in momentum space (the Fourier components are denoted by a tilde)

$$A^2=d^np\frac{\stackrel{~}{F}^{\mu \nu }(p)\stackrel{~}{F}_{\mu \nu }^{}(p)}{p_\mu p^\mu }+d^np\frac{p^\mu \stackrel{~}{A}_\mu (p)p^\nu \stackrel{~}{A}_\nu ^{}(p)}{p_\mu p^\mu },$$
(1)
holds in any dimension . It relies on the well-known vector identity

$${\scriptscriptstyle \frac{1}{2}}\stackrel{~}{F}^{\mu \nu }(p)\stackrel{~}{F}_{\mu \nu }^{}(p)=p_\mu p^\mu \stackrel{~}{A}^\nu (p)\stackrel{~}{A}_\nu ^{}(p)p^\mu p^\nu \stackrel{~}{A}_\mu (p)\stackrel{~}{A}_\nu ^{}(p),$$
(2)
useful in setting up perturbation theory. Since minimizing $`A^2`$ along the gauge orbit implies the gauge field at this minimum satisfies the gauge condition $`^\mu A_\mu (x)=0`$, or $`p^\mu \stackrel{~}{A}_\mu (p)=0`$, this implies we have a gauge invariant expression for $`A_{\mathrm{min}}^2`$,

$$A_{\mathrm{min}}^2=d^np\frac{\stackrel{~}{F}_{\mu \nu }^{\mathrm{\hspace{0.17em}2}}(p)}{p_\mu p^\mu },$$
(3)
with only a limited amount of non-locality.

There is a small problem to address here because $`p^2`$ cannot be inverted for zero-momentum. In coordinate space this could give rise to boundary terms . The problem persists with periodic boundary conditions also. This is interesting in that it reveals a subtle issue related to Gribov copies , which are essential to the non-abelian problem.

With boundary conditions periodic in a length $`L`$, the integral over momenta is replaced by a sum. The zero-momentum components of $`F_{\mu \nu }`$ and $`_\mu A^\mu `$ vanish, but not those for $`A_\mu `$. This means that we have to replace $`A_{\mathrm{min}}^2`$ by $`A_{\mathrm{min}}^2\stackrel{~}{A}_\mu ^{}(0)\stackrel{~}{A}^\mu (0)=A_{\mathrm{min}}^2L^n(d^nxA_\mu (x))^2`$. This may seem an insignificant modification as $`L\mathrm{}`$, but it is exactly what is needed to deal with the problem of Gribov copies: different gauge fields related by a gauge transformation that satisfy the gauge condition $`_\mu A^\mu (x)=0`$, but for which the value of $`A^2`$ differ.

These Gribov copies can even be present in the abelian theory (for finite volume and periodic boundary conditions). However, the difference in $`A`$ between Gribov copies in this case has zero momentum. After all, with $`[h]A_\mu (x)`$ the gauge field obtained by a gauge transformation $`h(x)`$ from $`A_\mu (x)`$, requiring $`_\mu ([h]A^\mu (x))=_\mu A^\mu (x)=0`$ implies $`_\mu ^2\mathrm{log}h(x)=0`$. This fixes the allowed gauge transformations to be of the form $`h(x)=\mathrm{exp}(2\pi ix^\mu n_\mu /L)`$, with $`n_\mu `$ integer (as imposed by the periodic boundary conditions). It means that the difference in $`A^2`$ between different Gribov copies is only in the zero-momentum component and we have

$$A^2L^n(d^nxA_\mu (x))^2=\underset{p0}{}\frac{\stackrel{~}{F}^{\mu \nu }(p)\stackrel{~}{F}_{\mu \nu }^{}(p)}{p_\mu p^\mu }+\underset{p0}{}\frac{p^\mu \stackrel{~}{A}_\mu (p)p^\nu \stackrel{~}{A}_\nu ^{}(p)}{p_\mu p^\mu },$$
(4)
and

$$A_{\mathrm{min}}^2L^n(d^nxA_\mu (x))^2=\underset{p0}{}\frac{\stackrel{~}{F}^{\mu \nu }(p)\stackrel{~}{F}_{\mu \nu }^{}(p)}{p_\mu p^\mu }.$$
(5)
This formula is also correct when instead of taking the absolute minimum we have a stationary point. It is this that causes the Gribov problem: there are many stationary points of $`A^2`$ along a given gauge orbit, where at each of these stationary points the (Coulomb or Landau) gauge condition $`_\mu A^\mu (x)=0`$ holds. For abelian gauge theories, this problem only occurs in a finite volume with periodic boundary conditions and the Gribov copies can be fully classified in terms of the zero-momentum component of the gauge field.

It is amusing to observe, since the vector identity is still true, that in the non-abelian theory (in a finite volume with periodic boundary conditions) we may again write

$$A^2L^n(d^nxA_\mu ^a(x))^2=\underset{p0}{}\frac{\stackrel{~}{f}^{a\mu \nu }(p)\stackrel{~}{f}_{\mu \nu }^a(p)}{p_\mu p^\mu }+\underset{p0}{}\frac{p^\mu \stackrel{~}{A}_\mu ^a(p)p^\nu \stackrel{~}{A}_\nu ^a(p)}{p_\mu p^\mu },$$
(6)
with $`f_{\mu \nu }^a=_\mu A_\nu ^a(x)_\nu A_\mu ^a(x)`$ and

$$A_{\mathrm{min}}^2L^n(d^nxA_\mu ^a(x))^2=\underset{p0}{}\frac{\stackrel{~}{f}^{a\mu \nu }(p)\stackrel{~}{f}_{\mu \nu }^a(p)}{p_\mu p^\mu }.$$
(7)
This reveals at once the problem for the non-abelian case: the right hand side involving only the “curl” part of the field tensor is not gauge invariant, and the problem of Gribov copies cannot be restricted to the zero-momentum component of the gauge field. Indeed explicit examples are known that illustrate this point . Minimizing along the gauge orbit has the complexity of a spin glass problem, with many local minima, which from the computational point of view makes it in practice impossible to identify the absolute minimum.

## 3 Non-abelian gauge theories

We have seen that there appears to be no simple gauge invariant expression for $`A_{\mathrm{min}}^2`$ in non-abelian gauge theories, even allowing for non-locality. Certainly a formula for $`A^2`$ similar to the abelian case, where we have a gauge invariant expression plus something vanishing at the stationary points of $`A^2`$ cannot apply. This would give the same value for $`A^2`$ at Gribov copies, while we know on the contrary that generically $`A^2`$ is different for such copies.

Therefore we would like to turn to the hamiltonian picture of non-abelian gauge theory to provide some insight into the question of $`A_{\mathrm{min}}^2`$. What we would like to find is that in a certain sense $`A_{\mathrm{min}}^2`$ viewed as a quantum-mechanical operator can have a non-trivial expectation value, as we shall now explain.

In the hamiltonian picture , where $`A_0=0`$, one considers wave functionals on field space. The “coordinates” are the spatial components of the vector potential at every point in ordinary space $`\stackrel{}{x}`$, $`A_i^a(\stackrel{}{x})`$. In a lattice formulation, for example, there can be a finite number of coordinates. Or in momentum space one may use $`\stackrel{~}{A}_i^a(\stackrel{}{k})`$ as the variables. In any event we imagine a wave function in these coordinates $`\mathrm{\Psi }(A)`$.

Now in the simplest case of a free abelian theory, one has a problem equivalent to the ordinary harmonic oscillator for the modes in momentum space. Evidently, there is a non-zero value of $`A^2`$ for each mode, since this is just the spread of the wave function in the ground state of the oscillator. This is what one expects for the ordinary vacuum and we shall call this the “perturbative contribution”, since when summed over all modes it represents the well known (infinite) zero-point motion of free fields.

When $`A`$ becomes large $`\mathrm{\Psi }`$ will be sensitive to the $`A^3`$ and $`A^4`$ terms in the potential energy $`{\scriptscriptstyle \frac{1}{2}}B_i^a(\stackrel{}{x})^2`$, with $`B_i^a(\stackrel{}{x})`$ the Yang-Mills magnetic field. These correspond to the non-linearities of the theory and determine the directions in which $`\mathrm{\Psi }(A)`$ can spread. When $`\mathrm{\Psi }(A)`$ can no longer be neglected near the boundary of the fundamental domain, it is sensitive to the boundary conditions required to make the problem well defined. It is this that can no longer be described in perturbation theory, leading to non-perturbative contributions.

The implementation of the hamiltonian approach depends very much on whether and how the gauge condition $`_iA^i(\stackrel{}{x})=0`$ is handled. In principle, one may not apply any condition of this type at all and simply assume that the $`\mathrm{\Psi }`$ is constant in gauge directions, that is, constant over a gauge orbit. Although this is conceptually simple and is usually the approach in lattice simulations, it is remote from standard perturbation theory and difficult to apply for concrete hamiltonian calculations. In particular for our present question this would necessitate an explicit gauge invariant expression for an $`A_{\mathrm{min}}^2`$ operator, which as explained in the previous section, we do not have.

The more common approach in the hamiltonian method is thus to formulate the problem in terms of one representative $`A`$ field configuration on a gauge orbit in order to reduce the number of variables. This configuration is found by imposing $`_iA^i(\stackrel{}{x})=0`$ and one then uses the Faddeev-Popov method to find the volume of the gauge orbit when integrating over $`A`$ configurations . However, this leads to the problem of Gribov copies, since in the non-abelian case there is more than one $`A`$ configuration with $`_iA^i(\stackrel{}{x})=0`$ on a given gauge orbit. For the question of $`A_{\mathrm{min}}^2`$ the existence of Gribov copies means that $`_iA^i(\stackrel{}{x})=0`$ no longer determines that configuration where $`A^2`$ is an absolute minimum.

A way of dealing with these complications is to define a fundamental domain  where there is only one $`A`$ configuration with $`_iA^i(\stackrel{}{x})=0`$ on each gauge orbit. Restricting the variables to this domain leads to a well-defined quantum-mechanical problem, where we may calculate the expectation value of $`A^2`$. The price of this simplification, however, is a complicated topology in $`A`$ space on the boundary of this domain, as we shall now explain. To keep things well defined, we introduce a finite volume in ordinary space as an infrared cutoff, like the torus $`T^3`$ or the sphere $`S^3`$. For the torus, zero-momentum modes have to be treated carefully, but one has learned how to deal with this, see a recent review in Ref. .

The hamiltonian formalism provides more intuition on how to deal with non-perturbative contributions in situations where semi-classical techniques can no longer be used. The high energy modes can be well-approximated by harmonic oscillator contributions to the wave functional. In the direction of these field modes the potential energy rises steeply. Their contributions, which include regulating the ultraviolet behavior, can presumably be treated perturbatively, in particular giving rise to the running of the coupling constant.

The finite volume allows us to have a well-defined mode expansion in momentum space. Due to the classical scale invariance, the hamiltonian can be formulated in terms of dimensionless fields. This can be extended to the quantum theory, as Ward identities allow for a field definition without anomalous scaling. Thus we absorb the bare coupling constant in the gauge field. In these conventions the field strength is given, in terms $`A_i(\stackrel{}{x})=A_i^a(\stackrel{}{x})T^a`$ ($`T^a`$ the anti-hermitian generators, normalized according to $`\text{ tr }(T^aT^b)={\scriptscriptstyle \frac{1}{2}}\delta _{ab}`$), by

$$F_{ij}(\stackrel{}{x})=F_{ij}^a(\stackrel{}{x})T^a=_iA_j(\stackrel{}{x})_jA_i(\stackrel{}{x})+[A_i(\stackrel{}{x}),A_j(\stackrel{}{x})]$$
(8)
and the hamiltonian density reads

$$(\stackrel{}{x})={\scriptscriptstyle \frac{1}{2}}g^2\left(\frac{}{A_j^a(\stackrel{}{x})}\right)^2+\frac{1}{2g^2}\left(B_j^a(\stackrel{}{x})\right)^2,$$
(9)
where $`B_k^a(\stackrel{}{x})={\scriptscriptstyle \frac{1}{2}}\epsilon _{ijk}F_{ij}^a(\stackrel{}{x})`$. When all fields and coordinates are expressed in units of $`L`$ (with $`Q_i^a(\stackrel{}{x})`$ the usual expression for the gauge field, $`A_i^a(\stackrel{}{x})=gLQ_i^a(L\stackrel{}{x})`$), apart from the overall scaling dimension of the hamiltonian ($`1/L`$), only the running coupling introduces a non-trivial volume dependence .

Therefore, the only sensitivity to the length scale $`L`$ is through an increasing coupling as we increase $`L`$. An increasing coupling will cause spreading of the wave functional, simply because the overall strength of the potential (proportional to $`1/g^2`$) is reduced. The essential additional ingredient required to address non-perturbative effects is the boundary conditions in field space, at the boundary of the fundamental domain. Only in this way can gauge invariance be implemented properly at all stages. On the other hand, asymptotic freedom guarantees that in small volumes the running coupling is small and it thus keeps the wave functional localized near the classical vacuum manifold. What has become clear  is that the transition from finite to infinite volume is driven by field fluctuations that cross the barrier which is associated with tunneling between different classical vacua. This is natural, since this barrier (the finite volume sphaleron, which will typically lie on the boundary of the fundamental domain), will be the direction beyond which the wave functional can first spread most significantly, as it provides the lowest mountain pass in the energy landscape.

## 4 The fundamental Domain

We will summarize how to completely fix the gauge and show that the boundary of the fundamental domain, unlike its interior, has gauge copies that implement the non-trivial topology of field space. The essential observation that allows one to define $`A_{\mathrm{min}}^2`$ as a proper gauge invariant quantity is that this minimum along the gauge orbit is degenerate when the associated gauge fields (by definition related by a gauge transformation) represent points on the boundary of the fundamental domain that are to be identified.

Restricting to three space dimensions, we will now be a bit more precise about how to minimize the $`L^2`$ norm of the vector potential along the gauge orbit  (recall that the vector potential $`A_i(\stackrel{}{x})`$ is anti-hermitian).

$$[h]A^2=_M\text{ tr }\left(\left(h^1(\stackrel{}{x})A_i(\stackrel{}{x})h(\stackrel{}{x})+h^1(\stackrel{}{x})_ih(\stackrel{}{x})\right)^2\right).$$
(10)
The integral over the finite spatial volume $`M`$ is with the appropriate canonical volume form. We introduce the short-hand notation $`[h]A`$ for a gauge transformation $`h(\stackrel{}{x})`$. Expanding around the minimum of Eq. (10), writing $`h(\stackrel{}{x})=\mathrm{exp}(X(\stackrel{}{x}))`$ ($`X(\stackrel{}{x})`$ is, like the gauge field $`A_i(\stackrel{}{x})`$, an element of the Lie-algebra) one easily finds

$`[h]A^2`$ $`=`$ $`A^2+2{\displaystyle _M}\text{ tr }(X_iA_i)+{\displaystyle _M}\text{ tr }(X^{}FP(A)X)`$
$`+{\displaystyle \frac{1}{3}}{\displaystyle _M}\text{ tr }\left(X[[A_i,X],_iX]\right)+{\displaystyle \frac{1}{12}}{\displaystyle _M}\text{ tr }\left([𝒟_iX,X][_iX,X]\right)+𝒪\left(X^5\right),`$
where $`FP(A)`$ is the Faddeev-Popov operator $`(\mathrm{ad}(A)X[A,X])`$

$$FP(A)=_i𝒟_i(A)_i(_i+\mathrm{ad}(A_i)).$$
(12)
At a local minimum the vector potential is therefore transverse, $`_iA_i=0`$, and $`FP(A)`$ must be a positive operator. The set of all these vector potentials is by definition the Gribov region $`\mathrm{\Omega }`$. Using the fact that $`FP(A)`$ is linear in $`A`$, $`\mathrm{\Omega }`$ is seen to be a convex subspace of the set of transverse gauge fields $`\mathrm{\Gamma }`$. Its boundary $`\mathrm{\Omega }`$ is called the Gribov horizon. At the Gribov horizon, the lowest non-trivial eigenvalue of the Faddeev-Popov operator vanishes, and points on $`\mathrm{\Omega }`$ are associated with coordinate singularities. Any point on $`\mathrm{\Omega }`$ can be seen to have a finite distance to the origin of field space and in some cases even uniform bounds can be derived .

The Gribov region is the set of local minima of the norm functional, Eq. (10), and needs to be further restricted to the absolute minima to form the fundamental domain , which will be denoted by $`\mathrm{\Lambda }`$. The fundamental domain is clearly contained within the Gribov region. To show that also $`\mathrm{\Lambda }`$ is convex, we define an operator $`FP_f(A)`$ via

$`[h]A^2A^2={\displaystyle _M}\text{ tr }\left(A_i^2\right){\displaystyle _M}\text{ tr }\left(\left(h^1A_ih+h^1_ih\right)^2\right)`$ (13)
$`={\displaystyle _M}\text{ tr }\left(h^1FP_f(A)h\right),FP_f(A)_i(_i+A_i),`$
(remember that in our conventions $`\text{ tr }(A_i^2)`$ is negative), where $`FP_f(A)`$ acts on Lie-group valued functions and is similar to the Faddeev-Popov operator (which acts on Lie-algebra valued functions). Both $`FP(A)`$ and $`FP_f(A)`$ are hermitian operators when $`A`$ is a stationary point of the norm functional, i.e. for $`A`$ transverse. The fundamental domain $`\mathrm{\Lambda }`$ is the set of gauge fields $`A`$ for which Eq. (13) has its minimum at zero when varying $`h`$ over the gauge group. (If this minimum is unique it occurs for $`h=1`$.) Using that $`FP_f(A)`$ is linear in $`A`$, the convexity of $`\mathrm{\Lambda }`$ is automatic: A line connecting two points in $`\mathrm{\Lambda }`$ lies within $`\mathrm{\Lambda }`$.

If we would not specify anything further, since a convex space is contractible, the fundamental region could never reproduce the non-trivial topology of the field space. This means that $`\mathrm{\Lambda }`$ should have a boundary . Indeed, as $`\mathrm{\Lambda }`$ is contained in $`\mathrm{\Omega }`$, this means $`\mathrm{\Lambda }`$ is also bounded in each direction. Consider a gauge orbit and two gauge configurations on it, giving the absolute and first relative minimum of $`A^2`$ respectively. In general the two configurations are connected by a finite, or even a “big”, gauge transformation. Now take the “ray” that extends from the relative minimum configuration to $`A=0`$. There it will have $`A^2=0`$. Its gauge copy, initially an absolute minimum, will also vary continuously as we go along the ray towards $`A=0`$, but will not in general have $`A^2=0`$ at the end of the variation. Therefore the norms of each of these two configurations must pass each other during this variation. At the crossing we have degenerate minima of $`A^2`$ at distinct points on the gauge orbit. These correspond to different points of the boundary of $`\mathrm{\Lambda }`$, identified by gauge equivalence. This gives the problem its non-trivial topology.

When $`L`$ denotes the linear size of the spatial volume $`M`$, we may express the gauge fields in the dimensionless combination of $`LA`$ (in our conventions the fields have no anomalous scale dependence), and the shape and geometry of the Gribov and fundamental regions are scale independent. We should note that the norm functional is degenerate along the constant gauge transformations and indeed the Coulomb gauge does not fix these gauge degrees of freedom. We simply demand that the wave functional is in the singlet representation under the constant gauge transformations. Therefore, with $`G`$ the gauge group, $`\mathrm{\Lambda }/G`$ represents the gauge invariant configuration space, for which $`\mathrm{\Lambda }`$ is assumed to include the non-trivial boundary identifications that restore the non-trivial topology of this space.

If a degeneracy at the boundary is continuous, other than by constant gauge transformations, one necessarily has at least one non-trivial zero eigenvalue for $`FP(A)`$ and the Gribov horizon will touch the boundary of the fundamental domain at these so-called singular boundary points. We sketch the general situation in Fig. 1. In principle, by choosing a different gauge fixing in the neighborhood of these points one could resolve the singularity. If singular boundary points would not exist, all that would have been required is to complement the hamiltonian in the Coulomb gauge with the appropriate boundary conditions in field space. Since the boundary identifications are by gauge transformations the boundary condition on the wave functionals is simply that they are identical under the boundary identifications, possibly up to a phase in case the gauge transformation is homotopically non-trivial.

Singular boundary points are to be expected . Generically, at singular boundary points the norm functional undergoes a bifurcation moving from inside to outside the fundamental (and Gribov) region. The absolute minimum turns into a saddle point and two local minima appear. These are necessarily gauge copies of each other. The gauge transformation is homotopically trivial as it reduces to the identity at the bifurcation point, evolving continuously from there on.

The necessity to restrict to the fundamental domain, a subset of the transverse gauge fields, introduces a non-local procedure in field space. This cannot be avoided since it reflects the non-trivial topology of this space. We stress again that its topology and geometry are scale independent. Homotopical non-trivial gauge transformations are in one to one correspondence with non-contractible loops in field space, which give rise to conserved quantum numbers. The quantum numbers are like the Bloch momenta in a periodic potential and label representations of the homotopy group of gauge transformations. On the fundamental domain the non-contractible loops arise through identifications of boundary points. Although slightly more hidden, the fundamental domain will therefore contain all the information relevant for the topological quantum numbers. Sufficient knowledge of the boundary identifications will allow for an efficient and natural projection on the various superselection sectors. Typically we integrate out the high-energy modes, being left with the low-energy modes whose dynamics is determined by an effective hamiltonian defined on the fundamental domain (restricted to these low-energy modes). In this it is assumed that the contributions of the high-energy modes can be dealt with perturbatively, generating the running coupling and the effective interactions of the low-energy modes.

With the boundary identifications implemented, and the fact that by construction $`A_{\mathrm{min}}^2`$ respects these boundary identifications,

$$0|A_{\mathrm{min}}^2|0_\mathrm{\Lambda }\mu (A)𝒟A\mathrm{\Psi }_0^{}(A)A_{\mathrm{min}}^2\mathrm{\Psi }_0(A)$$
(14)
is in principle well-defined, and could form the basis for establishing the existence of a non-perturbative dimension two condensate. Here $`\mathrm{\Psi }_0(A)`$ is the groundstate wave functional, and $`\mu (A)`$ is the appropriate measure on field space , the integral assumed to be confined to the fundamental domain $`\mathrm{\Lambda }`$ of the transverse gauge fields.

## 5 Small volume results

In a small volume with periodic boundary conditions the running coupling is small and one can use perturbation theory. To lowest order the wave functional is simply a product of harmonic oscillators for each of the field modes. The zero-momentum modes, however, need to be treated separately since the potential in this sector is quartic. In computing $`0|A_{\mathrm{min}}^2|0`$ we use for these zero-momentum modes the groundstate wave function belonging to the hamiltonian of Eq. (9), truncated to the zero-momentum modes,

$$H_0=\frac{g^2}{2L}\left(\frac{}{c_j^a}\right)^2\frac{1}{2g^2L}\text{ tr }\left([c_j,c_k]^2\right)$$
(15)
where we defined $`L^3d^3xA_j^a(\stackrel{}{x})=c_j^a/L`$ and $`c_j=c_j^aT^a`$. A simple rescaling of the fields with a factor $`g^{2/3}`$ shows that the energies of this truncated hamiltonian are proportional to $`g^{2/3}/L`$ and that the zero-momentum contribution to $`A^2L^30|A_{\mathrm{min}}^2|0`$ is proportional to $`g^{4/3}/L^2`$.

It is in the direction of the zero-momentum modes that the wave functional will first reach the boundary of the fundamental domain for increasing coupling (due to an increase in the volume). There is no classical potential along the direction of the abelian zero-momentum modes (for which the commutator $`[c_i,c_j]`$ vanishes) and the boundary of the fundamental domain in these abelian zero-momentum components can be shown  to occur at $`(c_i^a)^2=\pi ^2`$. Lüscher  has derived an effective hamiltonian for the zero-momentum modes that incorporates the higher order corrections due to the interactions with the non-zero momentum modes, using so-called Bloch perturbation theory . Amongst other things, this turns the bare coupling constant into a running coupling $`g(L)`$. It is beyond the scope of this paper to describe the details of this calculation, but we remark that an efficient way to compute $`0|A_{\mathrm{min}}^2|0`$ is by adding $`\lambda \left(A_j^a(\stackrel{}{x})\right)^2`$ to the hamiltonian density of Eq. (9). Here $`A_j^a(\stackrel{}{x})`$ is assumed to be transverse and to lie within the fundamental domain. We will consider volumes where the restriction to the fundamental domain is felt for the zero-momentum modes only, such that we can integrate out the non-zero momentum modes perturbatively. The resulting effective hamiltonian will contain a term depending on $`\lambda `$, but independent of the zero-momentum gauge field. This term will be dropped, as its value and its derivative with respect to $`\lambda `$, at $`\lambda =0`$, can be interpreted as the perturbative contribution to the vacuum energy $`E_0`$, resp. $`0|A_{\mathrm{min}}^2|0`$. Keeping only the terms in the effective hamiltonian that depend on the zero-momentum gauge field (and on $`\lambda `$) we may calculate the groundstate energy as a function of $`\lambda `$. Its derivative at $`\lambda =0`$ gives the finite volume non-perturbative contribution to $`0|A_{\mathrm{min}}^2|0`$.

Adding a mass term in the zero-momentum sector seems to remove the quartic nature of the potential. However, as rescaling the zero-momentum component of the gauge field with $`g^{2/3}`$ reveals, the term quadratic in the zero-momentum gauge field is proportional to $`g^{4/3}`$, and hence of lower order. As a matter of fact, the quantum corrections induce a term of this order in the effective hamiltonian . In Fig. 2 we illustrate for $`SU(2)`$ the lowest order result, with and without incorporating the boundary conditions, based on Ref.  (in terms of the terminology introduced there, the lowest order result is type IIIA with, and type IIIC without incorporating the boundary conditions; the computer code used here is essentially the one developed for that paper). In this figure we have shown the result up to $`g=2.9`$, which corresponds roughly to a volume of a cubic fermi. For larger volumes the wave functional will have spread in other directions as well, such that the perturbative approximation for these non-zero momentum modes no longer holds. Here we only wish to illustrate the influence boundary conditions in field space can have. It should, however, be understood that where a deviation starts to occur, the coupling is already sizable and a fully self-consistent calculation requires us to also include the higher order contributions to the effective hamiltonian. To give a flavor of the magnitude of these corrections we show with the dotted curves the result obtained when ignoring the dependence of the groundstate wave function on $`\lambda `$.

## 6 Conclusion

We have shown how we can in principle define $`A^2`$ as $`L^30|A_{\mathrm{min}}^2|0`$ in a hamiltonian formalism, which restricts $`A`$ to the fundamental domain. No two gauge fields in the interior of the domain are gauge equivalent, but gauge fields on the boundary in general do have gauge copies, also on the boundary. Crucial for defining $`0|A_{\mathrm{min}}^2|0`$ is that $`A_{\mathrm{min}}`$ takes on the same value for these gauge equivalent gauge fields (as is intrinsic to the definition of the boundary of the fundamental domain).

To lowest order, in a small volume, this expectation value is generated in the usual way by adding the appropriate source to the hamiltonian. The resulting effective hamiltonian is specified in terms of the gauge field components that will feel the boundary of the fundamental domain, which in a cubic finite volume smaller than about 0.75 cubic fermi means an effective hamiltonian in terms of the zero-momentum modes. Although in this domain there is near perfect agreement with the low-lying spectrum obtained from lattice gauge theory, it is known that larger volumes are required to get close to the infinite volume limit. Nevertheless, we have shown a framework in which we can make sense of this quantity, even though its applicability is for technical reasons still limited to a finite volume.

## Acknowledgements

PvB is grateful for the hospitality extended to him at the MPI in Munich.


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# 1 Introduction and summary

## 1 Introduction and summary

The unification of couplings in the MSSM is often viewed as a hint for a grand unified theory (GUT) as well as for supersymmetry. Here we will explore the possibility that the relation between supersymmetry and grand unification is even deeper, and that GUT breaking is a result of supersymmetry breaking . The GUT breaking VEV in our models corresponds to an approximately flat direction, which is only lifted by higher dimension superpotential terms, suppressed by $`M_{\mathrm{Planck}}`$. Once supersymmetry is broken, if some of the GUT-breaking fields obtain negative soft masses2 around the TeV, the GUT is broken, and the GUT scale is determined as a combination of the Planck scale and the TeV. How does one generate an almost flat potential for the GUT breaking fields? An obvious way is to charge these fields under some discrete symmetry. Such a symmetry can forbid all superpotential terms up to some desired order.

Discrete symmetries can also lead to doublet-triplet splitting. Witten recently revisited this problem, and beautifully explained why it is readily solved in product-group GUTs. The idea is to impose a (global) discrete symmetry which is broken at the GUT scale. Below the GUT scale, a combination of this symmetry and the GUT symmetry remains unbroken and forbids the doublet mass. If the GUT group is simple, a discrete symmetry cannot distinguish between the triplet and doublet mass term. In a semi-simple GUT however, with Higgses transforming under different group factors, the doublet mass term and triplet mass term can have different charges under the unbroken discrete symmetry. We will explain this mechanism in detail in Section 2.1.

As it turns out, the product group structure, together with the discrete symmetry, is crucial both for doublet-triplet splitting, and for ensuring an approximately flat potential for the GUT breaking fields.

Furthermore, in a product group GUT, the standard model matter fields and Higgses may originate from different GUT group factors. This has a number of consequences, which are all related to the fact that some of the Yukawas will appear as non-renormalizable terms, and will therefore be suppressed by some power of $`M_{\mathrm{GUT}}/M_{\mathrm{Pl}}`$. Clearly one gets some non-trivial hierarchies of Yukawa couplings. Second, the Higgs-triplet couplings to standard model fields can be suppressed relative to the usual Yukawa couplings. Thus the proton decay constraint on the triplet mass can in principle be relaxed. Proton decay is then suppressed by a combination of doublet-triplet “mass splitting” (the usual mechanism) and “Yukawa splitting”. Third, matter fields of different generations may transform under different GUT group factors, so that bottom-tau mass unification can still hold, while similar relations for the first generations are avoided.

Product group GUTs often seem problematic, because the standard model gauge couplings arise from different couplings at the high scale. To maintain unification some GUT group factors have to be strongly coupled. In addition, hypercharge quantization is lost. None of this happens in the models we consider. Because the standard model is a subgroup of the diagonal $`SU(5)`$, hypercharge arises in the usual way, and the three couplings originate from a single coupling—the coupling of the diagonal group.

## 2 A model

We will now present an explicit model and use it to demonstrate the ideas we discussed. The gauge group is $`SU(5)\times SU(5)`$, and we impose a discrete symmetry $`Z_N\times Z_M^R`$, the latter being an $`R`$-symmetry. The fields and their charges are summarized in Table 1.

The symmetries allow the following superpotential

$`W`$ $`=`$ $`\lambda _{12}\mathrm{\Phi }_1A_1\overline{\mathrm{\Phi }}_2+\lambda _{21}\mathrm{\Phi }_2A_2\overline{\mathrm{\Phi }}_1+\lambda _{11}\mathrm{\Phi }_1A_3\overline{\mathrm{\Phi }}_1+\lambda _{22}\mathrm{\Phi }_2A_3\overline{\mathrm{\Phi }}_2+\eta _{12}SA_1A_2+\eta _{33}SA_3A_3`$ (1)
$`+`$ $`{\displaystyle \frac{1}{M_{\mathrm{Pl}}^{M4}}}S^{M1}+{\displaystyle \frac{1}{M_{\mathrm{Pl}}^{M2}}}S^{M1}\mathrm{\Phi }_i\overline{\mathrm{\Phi }}_i+\mathrm{}`$
where we do not show non-renormalizable terms that do not contribute to the scalar potential, and the dots stand for higher-dimension terms.

We will be interested in the direction

$`\mathrm{\Phi }_1=\overline{\mathrm{\Phi }}_1`$ $`=`$ $`v_1\times \mathrm{diag}(1,1,1,0,0),`$
$`\mathrm{\Phi }_2=\overline{\mathrm{\Phi }}_2`$ $`=`$ $`v_2\times \mathrm{diag}(0,0,0,1,1),`$
$`S`$ $`=`$ $`s,`$ (2)
$`A_i`$ $`=`$ $`0.`$
Along this direction, it is easy to see that with $`\lambda _{11}v_1^2=\lambda _{22}v_2^2`$, the only contribution to the scalar potential is from the non-renormalizable terms appearing in (1). The bi-fundamental VEVs indeed break $`SU(5)\times SU(5)`$ down to the standard model gauge group. The three adjoints $`A_i`$ and the singlet are required in order to give mass to all the Goldstone bosons.

### 2.1 Splitting doublets from triplets

Let us first discuss how doublet-triplet splitting works here. The bi-fundamental VEVs of (2) preserve a discrete symmetry $`Z_N^{}`$ which is a combination of the original $`Z_N`$ and a discrete subgroup of hypercharge of, say, the first $`SU(5)`$. (The latter is of the form

$$\mathrm{diag}(\alpha ^1,\alpha ^1,\alpha ^1,\alpha ^{(N+3)/2},\alpha ^{(N+3)/2})$$

for $`N`$ even.) This unbroken symmetry distinguishes between the Higgs doublets and triplets. Furthermore, if the Higgses are charged under different $`SU(5)`$ factors, their mass terms have different $`Z_N^{}`$ charges. Thus, the doublet mass term can be forbidden while the triplet mass term is allowed. This is not the case if the Higgses are a $`5`$ and a $`\overline{5}`$ of the same $`SU(5)`$. We then see why this idea only works in the context of semi-simple GUTs.

Imagine then, that the standard model Higgses are the fields $`h`$ and $`\overline{h}^{}`$ of Table 1. We may want to add the remaining fields $`h^{}`$ and $`\overline{h}`$ to cancel anomalies (we will discuss different possibilities shortly). The most general renormalizable superpotential that involves the $`h`$ fields is:

$$W_1=h\overline{\mathrm{\Phi }}_1\overline{h}^{}+h^{}\mathrm{\Phi }_1\overline{h}.$$
(3)
Since the $`h`$ fields do not couple to the $`\mathrm{\Phi }_2`$ and $`S`$ fields, only the triplets acquire masses.

### 2.2 GUT breaking and supersymmetry breaking

The symmetries of our model can ensure an almost flat potential for the GUT fields. Roughly, the potential scales as

$$V\frac{v^{2n2}}{M_{\mathrm{Pl}}^{2n6}},$$
(4)
where $`v`$ is the typical VEV and in our example $`n`$ is either $`M1`$ or $`M+1`$ ($`M`$ is associated with the discrete symmetry $`Z_M^R`$ as we will now see, we will want to take $`M10`$, so terms with $`n=M+1`$ of $`n=M1`$ will give similar results). If some or all of the GUT breaking fields get a negative soft mass-squared $`m^2<0`$ of order the weak scale, the minimum of the potential is at

$$v\left(\frac{m}{M_{\mathrm{Pl}}}\right)^{\frac{1}{n2}}M_{\mathrm{Pl}}.$$
(5)
This is around 1016GeV for $`n10`$.

## 3 Standard model Higgses and Yukawa couplings

So far, we concentrated on the GUT breaking fields. We saw that we can break the GUT symmetry to the standard model gauge group, and give mass to all GUT breaking fields. We could also generate the GUT scale from supersymmetry breaking. Finally, the discrete symmetry of the model allowed mass terms for all Higgs triplets. The unbroken discrete symmetry further forbids mass terms for all Higgs doublets. Thus, if we have two pairs of $`5`$ and $`\overline{5}`$ Higgses as in Table 1, we are left with four light doublets.

There are then three options:

* A: The theory does not contain $`h^{}`$ and $`\overline{h}`$. $`SU(5)`$ anomalies are cancelled by appropriate choices of $`SU(5)\times SU(5)`$ representations for the standard model matter fields. The standard model Higgses come from fields charged under different $`SU(5)`$’s. Some standard model Yukawa couplings arise from non-renormalizable terms. $`Z_N^{}`$ can be broken by supersymmetry breaking effects to generate the $`\mu `$ term.
* B: The theory does contain $`h^{}`$ and $`\overline{h}`$, but these remain massless111It is easy to forbid the relevant mass terms by choosing appropriate charges for $`h^{}`$ and $`\overline{h}`$. . Witten speculates that these could be the messengers of supersymmetry breaking. The heavy triplets are from $`h`$ and $`\overline{h}^{}`$.

+ B1: The standard model Higgses come from fields charged under different $`SU(5)`$’s, say, $`h`$ and $`\overline{h}^{}`$, so that, again, some standard model Yukawa couplings arise from non-renormalizable terms.
    + B2: The standard model Higgses come from fields charged under a single $`SU(5)`$, say, $`h`$ and $`\overline{h}`$. Then, standard model fields can all be charged under the same $`SU(5)`$, and all Yukawa couplings are renormalizable.
* C: The theory does contain $`h^{}`$ and $`\overline{h}`$. All triplets gain mass through the couplings (3). The $`Z_N^{}`$ is broken at a high scale, so that one doublet pair also gets mass around $`M_{\mathrm{GUT}}`$. It is possible to arrange for an acceptable $`\mu `$ term for the remaining two doublets, for example, through the mechanisms proposed in  or in . This is most easily done by adding a gauge-singlet, $`S_H`$, charged under the $`Z_N`$, with a GUT scale VEV. Then, in order to have masses of order $`M_{\mathrm{GUT}}`$, the doublets that couple to $`S_H`$ must be charged under the same $`SU(5)`$, and the Higgs doublets are charged under the second $`SU(5)`$.

This clearly leads to interesting predictions for quark and lepton masses. Some of the Yukawa terms can only arise from higher-dimension operators involving powers of the bi-fundamental fields and suppressed by $`M_{\mathrm{Pl}}`$. In addition, because of the discrete symmetry, when some doublet Yukawa couplings are allowed, the corresponding triplet coupling is forbidden. This gives rise to triplet “Yukawa splitting”. For further details, we refer the reader to reference .

Acknowledgements I would like to thank Michael Dine and Yossi Nir for their collaboration on this work. Research supported in part by a Technion Management Career Development Chair, and by Technion research grant #090-018.


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# Tunneling Time Distribution by means of Nelson’s Quantum Mechanics and Wave-Particle Duality

## I Introduction

It was suggested that there is a time associated with the passage of a particle under a tunneling barrier, so-called tunneling time MacColl . Actually, several authors have tried to measure the time experimentally Martinis ; Gueret=1988a ; Gueret=1988b . However, there is no clear consensus about any definition of tunneling time admissible for everyone. There are several approaches and methods to estimate the tunneling time. For example, Wigner time Hartman ; Hauge=1987 ; Jaworski  is based on the time evolution of wave packet through the barrier, and the delay time of the peak or the centroid is expressed by an energy derivative of phase shift. Larmor time Baz=1967a ; Baz=1967b ; Rybachenko ; Verhaar ; Buttiker=1983  is obtained from the Larmor precession angle caused by a magnetic field confined in the barrier region. The traversal time proposed by Büttiker and Landauer Buttiker=1982 ; Buttiker=1985 ; Martin=1993  is defined by the analysis of transmission coefficient through a static barrier augmented by a small oscillation in the barrier height. This time is obtained by measuring or analyzing the effect of “clock” added on the tunneling barrier. The dwell time Smith ; Jauch ; Buttiker=1983  is defined as the total probability of the particle within the barrier divided by the incident probability current. This is only applicable to the stationary state case. There are another type of methods based on the motion of “particle paths”, for example, Bohmian mechanics Leavens=1993a ; Leavens=1993b ; McKinnon , Feynman path integral Sokolovski ; Fertig ; Yamada=2000 , Nelson’s quantum mechanics Imafuku=1995 ; Imafuku=1997 ; Hara=2000 , and so on. In these methods, the tunneling time is defined as the time spent by “particle paths” under the tunneling barrier. See Refs. Hauge=1989 ; Landauer=1994  and references therein for reviews of this problem.

We think that Nelson’s quantum mechanics Nelson=1966  have some characteristic properties to study the tunneling time as follows. Since this method is described by the real-time stochastic process, it enables us to describe the real-time evolution of individual events as the analogy of classical mechanics. We call such an event of evolution as a “sample path.” Moreover, since a sample path has its own history, we can obtain information of time parameter, in particular, tunneling time.

In this paper, first, we calculate a tunneling time distribution by means of Nelson’s quantum mechanics Nelson=1966 . The tunneling phenomena should occur quantum mechanically and accompany fluctuating properties. If a tunneling particle is described by a wave packet with distribution of wavenumbers of finite width, then one would have a distribution of tunneling time. The width of the distribution should be reduced by using the spatially wider wave packet or the sharper distribution of wavenumber wave packet. In such case there should still remain the fluctuation of tunneling time coming from quantum effect. In spite of such an argument, many approaches centered discussion only on the averaged value, because it is difficult to consider the tunneling time distribution by the use of the conventional frameworks of quantum mechanics. However, Nelson’s quantum mechanics can afford to predict such distribution, because this method enables us to obtain an ensemble of various sample paths in tunneling barrier. Next, from the tunneling time distribution calculated by this method, we investigate the statistical properties of the distribution, such as the average and the deviation of tunneling time. We found that the relationship between the deviation and average suggests the existence of the “wave-particle duality” in the tunneling phenomena. Last, we discuss the “quantum-classical correspondence” by analyzing the “Planck constant dependence” of tunneling time distribution.

In this paper, for simplicity, we analyze the tunneling phenomena with one-dimensional static rectangular potential barrier with height $`V_0`$ and width $`d`$ as following,

$`V(x)`$ $`=`$ $`\{\begin{array}{ccc}0\hfill & x<d/2\hfill & \text{(region I)},\hfill \\ V_0\hfill & d/2xd/2\hfill & \text{(region II)},\hfill \\ 0\hfill & x>d/2\hfill & \text{(region III)}.\hfill \end{array}`$ (4)
The initial Gaussian wave packet with variance $`\mathrm{\Delta }x^2`$,

$$\psi (x,0)=\left(\frac{1}{2\pi (\mathrm{\Delta }x)^2}\right)^{1/4}\mathrm{exp}\left[\frac{\left(xx\right)^2}{4(\mathrm{\Delta }x)^2}+\frac{i}{\mathrm{}}p\left(xx\right)\right],$$
(5)
is injected into the potential barrier, where $`x`$, and $`p`$ are an expectation value of position and momentum respectively. We use the natural unit $`m=\mathrm{}=1`$, and perform numerical simulations of 100,000 sample paths. For the numerical simulation, we take $`[1000,1000]`$ as the total space for the unit of $`1/k_0`$, and adopt these parameters as follows, $`x=500/k_0`$, and $`p=k_0`$.

## II Estimation of the tunneling time based on the Nelson’s quantum mechanics

In this section, we give a brief review of the Nelson’s approach of quantum mechanics Nelson=1966  which plays a central role in this paper, and explain how to estimate the tunneling time. Nelson’s quantum mechanics based on the real-time stochastic process, enables us to describe the quantum mechanics of a single particle in terminology of the “analog” of classical mechanics, i.e. the ensemble of sample paths. These sample paths are generated by the Ito type Langevin equation,

$$dx(t)=[u(x(t),t)+v(x(t),t)]dt+dw(t),$$
(6)
where $`x(t)`$ is a stochastic variable corresponding to the coordinate of the particle, and $`u(x(t),t)`$ and $`v(x(t),t)`$ are the osmotic velocity and the current velocity, respectively. The $`dw(t)`$ is the Gaussian white noise with the statistical properties of

$$dw(t)=0,\text{and}dw(t)dw(t)=\frac{\mathrm{}}{m}dt,$$
(7)
where $`\mathrm{}`$ means the ensemble average with respect to the noise. In principle, the osmotic and the current velocities are given by solving coupled two equation, i.e. the kinetic equation and the “Nelson–Newton equation”. Nelson showed that, for the expectation value of the dynamical variable, e.g., $`x,p`$, the whole ensemble of sample paths gives us the same results as quantum mechanics in the ordinary approach Nelson=1966 . Once the equivalence between Nelson’s framework and the ordinary quantum mechanics is proved, it is convenient to use the relation

$$u=\mathrm{Re}\frac{\mathrm{}}{m}\frac{}{x}\mathrm{ln}\psi (x,t),\text{and}v=\mathrm{Im}\frac{\mathrm{}}{m}\frac{}{x}\mathrm{ln}\psi (x,t),$$
(8)
where $`\psi `$ is the solution of Schrödinger equation. Since an individual sample path has its own history, we obtain information on the time parameter, e.g. tunneling time definitely.

Now using the Nelson’s quantum mechanics, we estimate the tunneling time of a particle crossing over a potential barrier. First, we prepare an incident wave packet given by Eq.(5) from the region I. Next, we solve the time-dependent Schrödinger equation. Last, using the relation Eq.(8), we obtain the drift term of the Langevin equation (6), and calculate sample paths. Suppose a simulation of tunneling phenomena based on Eq.(6), starting for $`t=\mathrm{}`$ and ending $`t=\mathrm{}`$. As we treat a wave packet satisfying the time-dependent Schrödinger equation, the wave packet is located region I initially and turns finally into two spatially separated wave packets which are regions I and III, respectively. Figure 1 shows a typical transmitted sample path calculated by Eq.(6). Transmitted sample paths originate preferentially from the front of the initial wave packet as suggested by Imafuku et al.Imafuku=1995 . Every transmitted sample path has its traversal time of barrier, i.e., the tunneling time which is described as

$$\tau _i_0^{t_f}\mathrm{\Theta }(x_i(t))𝑑t,(i=1,2,\mathrm{},N),$$
(9)
where $`x_i(t)`$ is the $`i`$-th sample path, $`t_f`$ is the final time, the function $`\mathrm{\Theta }(x)`$ is unity for $`d/2xd/2`$ and zero otherwise. Collecting these events, we can construct a statistical distribution of tunneling time.

## III Tunneling time distribution and wave-particle duality

From the ensemble of sample paths, we define a distribution of tunneling time as follows,

$$P(\tau )\delta \tau \frac{\delta n(\tau )}{N},$$
(10)
$`\delta n(\tau )`$ is the number of sample paths with the tunneling time from $`\tau `$ to $`\tau +\delta \tau `$, and $`N`$ is the total number of sample paths.

Figures 3 and 4 show the average of tunneling time $`\tau `$ and its deviation $`\mathrm{\Delta }\tau `$ versus potential barrier width for various width of wave packet $`\mathrm{\Delta }x`$. We can see that in the case of $`\mathrm{\Delta }x`$ greater than $`20/k_0`$, behaviors of average and deviation are independent on $`\mathrm{\Delta }x`$. However, in the case of $`\mathrm{\Delta }x=10/k_0`$, the data deviate remarkably from the others in the region $`d10/k_0`$. It is suggested that this effect originates from the wave packet spreading during the propagation. Indeed the spatial deviation of free wave packet at time $`t`$ is $`\sqrt{\mathrm{\Delta }x^2+\frac{\mathrm{}^2}{4m^2\mathrm{\Delta }x^2}t^2}`$. Therefore, the wave packet spreads twofold at $`t=2m(\mathrm{\Delta }x)^2/\mathrm{}`$. By taking account of the fixed time $`t=500/k_0^2`$ in which the peak of initial wave packet arrives at the left edge of barrier, this occurs in the case of width $`\mathrm{\Delta }x\sqrt{\frac{250}{mk_0^2}\mathrm{}}16/k_0`$.

It seems that the numerical results of $`\tau `$ are roughly similar to the WKB time $`\tau _{\mathrm{WKB}}=md/\mathrm{}\kappa `$, where $`\kappa =\sqrt{2m(V_0E_0)/\mathrm{}^2}`$, expect for the case of $`\mathrm{\Delta }x=10/k_0`$. However, let us examine much in detail those values in the thin region ($`d4/k_0`$). Figure 5 is an enlarged copy of this part in Fig.3. It has been shown that, in the opaque case, the numerical simulation gives almost same values of the WKB times Imafuku=1995 ; Imafuku=1997 . While we can see these features of opaque case in Figs. 3 and 5, the numerical values deviate from the WKB time in the translucent case characterised by small $`\kappa d`$ which is approximately less than $`2`$. The WKB approximation is not proper in the latter case. This suggests the tunneling phenomena make a “phase transition” in a sense around $`\kappa d2`$.

Next we show in Fig.6 the deviation $`\mathrm{\Delta }\tau `$ as a function of the average $`\tau `$, which is calculated by changing the width $`d`$ with fixed potential height $`V_0`$ for several cases of incident energy $`E_0`$. For each case we can see a common feature characterized by the fact that $`\mathrm{\Delta }\tau `$ is proportional to $`\tau `$ for $`\kappa d2`$ and to $`\sqrt{\tau }`$ for $`\kappa d2`$. In order to check this feature quantitatively, we fit the tunneling time distribution using the Gamma distribution,

$$P(\tau )=\frac{1}{\beta ^{\alpha +1}\mathrm{\Gamma }(\alpha +1)}\tau ^\alpha e^{\tau /\beta }(\alpha ,\beta ,\tau >0).$$
(11)
This distribution has the following statistical properties,

$$\tau =\beta (\alpha +1),\text{and}\mathrm{\Delta }\tau ^2=\beta ^2(\alpha +1).$$
(12)
If $`\alpha `$ is constant, the relation $`\mathrm{\Delta }\tau \tau `$ holds good, and this is a typical feature of such coherent phenomena as deviation versus average value of photon number in coherent photon state. On the other hand, if $`\beta `$ is constant, the relation $`\mathrm{\Delta }\tau \sqrt{\tau }`$ holds good, and this is a typical feature of such random phenomena as Poisson process and Brownian motion. Figure 7 is an example of fitting distribution.

Figures 8 and 9 show the fitting parameters $`\alpha `$ and $`\kappa ^2\beta `$ as a function of $`\kappa d`$, respectively. We see the $`\kappa d`$ dependence of fitting parameters is universal even for different potential heights. Note that $`\kappa `$ is kept a constant value for each case. Furthermore, we found that $`\alpha `$ is constant in the translucent region ($`\kappa d2`$), and $`\kappa ^2\beta `$ is constant in the opaque region ($`\kappa d2`$). Therefore, this assures the $`\mathrm{\Delta }\tau `$-$`\tau `$ relation as mentioned above.

Anybody never doubts that the tunneling time is a pure quantum process. However, the tunneling time is not an observable in the quantum mechanics. Actually it can be closely connected to the time evolution of some specific observable of the tunneling system and it should be measured experimentally through the time dependence of the observable. Thus the statistical property of the tunneling time distribution should reflect the characteristic features of underlying quantum process. From the above discussion we think that the tunneling may occur coherently, or in mode of wave picture dominantly in the translucent case and randomly, or in mode of particle picture dominantly in the opaque case. The tunneling time distribution reveals the wave-particle duality in the tunneling phenomena.

## IV Quantum-classical correspondence

We discuss the Planck constant dependence of tunneling time distribution. First, we introduce the parameter $`ϵ(0<ϵ1)`$ and the “Planck constant” $`\stackrel{~}{\mathrm{}}=ϵ\mathrm{}`$, and consider “Schrödinger equation” of a wave function $`\stackrel{~}{\psi }(x,t)`$,

$$i\stackrel{~}{\mathrm{}}\frac{}{t}\stackrel{~}{\psi }(x,t)=\left[\frac{\stackrel{~}{\mathrm{}}^2}{2m}\frac{^2}{x^2}+V(x)\right]\stackrel{~}{\psi }(x,t),$$
(13)
under the conditions with fixed values of $`m,V_0,\text{and}p_0(=\mathrm{}k_0)`$. This wave function describes a virtual quantum system with scaled Planck constant $`\stackrel{~}{\mathrm{}}`$. This equation is formally transformed into the ordinary Schrödinger equation

$$i\mathrm{}\frac{}{T}\mathrm{\Phi }(X,T)=\left[\frac{\mathrm{}^2}{2m}\frac{^2}{X^2}+W(X)\right]\mathrm{\Phi }(X,T),$$
(14)
by a scale transformation as following:

$$Xx/ϵ,Tt/ϵ,W(X)V(ϵX),\text{and}\mathrm{\Phi }(X,T)\stackrel{~}{\psi }(ϵX,ϵT).$$
(15)
Here let us clear up the procedure of the simulation. We fix the parameters $`m,V_0,E_0=p^2/2m,`$ and $`d`$. We scale the space-time variables as $`X=x/ϵ,`$ $`T=t/ϵ`$ and the potential width as $`D=d/ϵ`$. In this $`XT`$ reference frame de Broglie plane wave is scaled as $`e^{i(kx\omega t)}e^{i(\stackrel{~}{k}X\stackrel{~}{\omega }T)},`$ where $`\stackrel{~}{k}=ϵk`$ and $`\stackrel{~}{\omega }=ϵ\omega `$. Then we perform the numerical simulation based on Eq.(14) and obtain the distribution of $`\tau `$ in the $`XT`$ reference frame. Eventually we obtain the distribution of $`\stackrel{~}{\tau },`$ the tunneling time corresponding to a Planck constant $`\stackrel{~}{\mathrm{}}`$, by the scaling of $`\stackrel{~}{\tau }=ϵ\tau `$.

Now we will examine how the average $`\stackrel{~}{\tau }=ϵ\tau `$ and the deviation $`\mathrm{\Delta }\stackrel{~}{\tau }=ϵ\mathrm{\Delta }\tau `$ depend on $`\mathrm{}`$. Let us start the simulation at a translucent case with $`ϵ=1`$, where the tunneling process proceeds in the wave mode. Then, we decrease the value of $`ϵ`$ gradually, the effective width of tunneling barrier becomes wider and the tunneling process should proceed in the particle mode, or in other words, quasi-classically. This procedure gives us the $`ϵ`$-dependence of $`\stackrel{~}{\tau }`$ shown in Fig.10. We can see that $`\stackrel{~}{\tau }`$ increases with a tendency to approach the WKB time as $`ϵ`$ is decreased in the region near $`ϵ=1`$, whereas it is almost independent of $`ϵ`$ in the region with smaller $`ϵ`$. These tendencies may be understood as follows. As it is seen in Fig.5, the simulated values of $`\tau `$ fit almost to the WKB time,

$$\tau _{\mathrm{WKB}}=\sqrt{\frac{m}{2(V_0E_0)}}D,$$
(16)
in the latter case. Thus, the tunneling time corresponding to $`\stackrel{~}{\mathrm{}}`$ is $`\stackrel{~}{\tau }=ϵ\tau _{\mathrm{WKB}}=\sqrt{\frac{m}{2(V_0E_0)}}d`$. Actually note that the WKB time can be expressed only by classical quantities. On the other hand, in the translucent case, the simulated values are smaller than the WKB time and approach gradually it as the effective width of tunneling barrier becomes wider, that is, $`ϵ`$ is decreased. Moreover, these two tendencies cross each other at $`ϵ1/2`$ which suggests the tunneling phenomena change their phase around $`\mathrm{}\kappa d2\stackrel{~}{\mathrm{}}`$.

Next, let us consider the $`ϵ`$-dependence of $`\mathrm{\Delta }\stackrel{~}{\tau }`$. In this simulation, we may guess that in the region near $`ϵ=1`$ (wave mode and $`\mathrm{\Delta }\tau \tau `$) the deviation should be proportional to the average,

$$\mathrm{\Delta }\stackrel{~}{\tau }\stackrel{~}{\tau },$$
(17)
whereas in the region with smaller $`ϵ`$ (particle mode and $`\mathrm{\Delta }\tau \sqrt{\tau }`$), it should behaves as

$$\mathrm{\Delta }\stackrel{~}{\tau }\sqrt{ϵ}\sqrt{\stackrel{~}{\tau }}.$$
(18)
Moreover, the change from the former tendency to the latter one may occur around $`\mathrm{}\kappa d2\stackrel{~}{\mathrm{}}`$.

We can see these tendencies in Fig.11, which give another support of the idea of “wave-particle duality” in the tunneling phenomena.

## V Summary

We calculate the tunneling time distribution by means of Nelson’s quantum mechanics. From the resulting distribution, we derived the statistical properties of it, the average and deviation of tunneling time. First, we found that if an incident wave packet is so large as to look like plane-wave like, the $`\mathrm{\Delta }x`$ dependence of them is negligible. Next, fitting the data by Gamma distribution, we found that the shape of distribution is universally determined only by $`\kappa d`$. Furthermore, by investigating the statistical properties of the distribution in two characteristic “translucent” and “opaque” regions roughly divided by $`\kappa d2`$, we found that the “wave-particle duality” may be seen in the tunneling phenomena. Last, we consider the Planck constant dependence of tunneling time, introducing the parameter $`ϵ`$ as $`\stackrel{~}{\mathrm{}}=ϵ\mathrm{}`$. Consequently, we found that the dependences of the average and the deviation suggest another support of the idea of “wave-particle duality” in tunneling phenomena.

We are interested in the comparison between the tunneling time distribution based on the Nelson’s quantum mechanics and that based on the other method, e.g., Bohmian mechanics. The detailed study of such a comparison is a subject in the near future.

## VI Acknowledgements

This work is supported by the Grant-in-Aid for COE Research and that for Priority Area B (#763), MEXT.


text:
# ∗∗Asymmetry in fatigue and recovery in ferroelectric Pb(Zr,Ti)O3 thin-film capacitors

\[

## Abstract

We investigate the fatigue and refreshment by dc-electrical field of the electrical properties of Pt/Pb(Ti,Zr)O3/Pt ferroelectric capacitors. We find an asymmetry in the refreshment, that is, the fatigued state can be refreshed by application of negative high dc-voltage to the top electrode, but no refreshment is measured by positive dc-voltage application. We also find that the fatigue can be prevented by driving the capacitor asymmetrically.

\]

Perovskite ferroelectrics are widely investigated since the perovskite compounds can be applied in developing low energy-consuming and high-speed semiconductor memories. A problem to be resolved for its application is fatigue. It has been recently extensively investigated. The fatigue can be prevented by the use of metal-oxide electrodes or layered perovskite ferroelectrics, however, the switchable polarization in these is small and the control of the electrical properties such as leakage current is not easy. Many kinds of explanations for the fatigue have been suggested such as large-scale defect migration, domain pinning by defects or grain boundary, and the screening at electrode interface; however the fatigue mechanism is not yet clearly understood.

An important property of the phenomena is that the fatigued polarization is refreshed by applying dc-electrical field, heat treatment, or UV-light illumination. In finding the microscopic origin of the fatigue phenomena, the refreshment should be explained. However, the behavior of the refreshment is not frequently investigated. In this letter, we investigate the refreshment behaviors during applying dc electrical fields in the fatigued Pt/PZT/Pt capacitor.

The Pb(Zr0.52Ti0.48)O3 films were grown on Pt/Ti/SiO2/Si substrates by the sol-gel method. The ferroelectric films were deposited by a multilayer spin-coating technique and crystallized in air at 650$`{}_{}{}^{\mathrm{o}}\mathrm{C}`$ for 30 min. The details were described in our recent articles. The perovskite ferroelectric films are measured to be oriented mainly along the  direction from X-ray diffraction patterns, and to be polycrystalline by scanning electron microscopy. The thickness of the PZT films is measured to be 300 nm. We fabricate the Pt top electrode with the area of 100$`\times `$100 $`\mu `$$`\mathrm{m}^2`$ by sputtering through the shadow mask at a temperature of around 500$`{}_{}{}^{\mathrm{o}}\mathrm{C}`$.

The polarizations of the PZT capacitor were repetitively switched by the square electrical pulses generated by a function generator connected to the RT66A ferroelectric tester. The measurement of the polarization was carried out by use of triangular shape of electrical pulse, whose peak voltage is $`\pm `$ 5 V which corresponds to the electrical field intensity of $`\pm `$ 167 kV/cm. For the refresh experiments, the bottom electrode of the thin film capacitor is grounded and the various voltages from 0 to $`\pm `$ 15 V were applied to the top electrode of the fatigued films.

Figures 1(a) and 1(b) describes the fatigue in the switchable polarization (P\*-P) of a Pt/PZT/Pt capacitor. As shown in Fig. 1(a), as the peak voltage of the switching pulses increases from 3 V to 7 V, the switchable polarization is measured to fatigue faster. The fatigue starts around after 104 cyclings of switching, nearly independently to the peak voltages ranging from 3 V to 7 V. We also examined the fatigue as the variation of the frequency of the switching pulses. As described in Fig. 1(b), the development of the fatigue is dependent mainly on the number of the polarization switching. These indicate that the fatigue in the present Pt/PZT/Pt capacitor progresses mostly during the switching.

We measured the change of the remanent polarization during the application of the dc-field to the fatigued ferroelectric capacitors, as described in Fig. 2. When we applied the dc voltage of -10 V to the top electrode of the fatigued Pt/PZT/Pt capacitors, the remanent polarization is measured to be recovered very fast, up to 70 % of the initial value just after 1 s and nearly completely recovered after 100 s. By the application of the weaker electrical field, it is less rapidly recovered. After the application of the dc field for 100 s, the measured remanent polarization versus the applied voltage are shown in Fig. 3. We find that only if the dc voltage is larger than the coercive voltage, the polarization can be recovered eventually nearly to the initial value.

A surprising result is that the fatigued polarization is $`little`$ refreshed by the application of $`positive`$ dc voltage. In Fig. 2, the change of the polarization is described by the application of $`\pm `$10 V. Only application of $`negative`$ dc-voltage makes the polarization refreshed. The asymmetricity of the recovery should be related to the properties of the thin-film Pt/PZT/Pt capacitor, which will be discussed later.

We examined the re-fatigue of the recovered state. The recovered state is found to be still resistive to fatigue, however, the switchable polarization is a little more rapidly fatigued, ten times faster than the initial state, indicating that the recovered state is somewhat different from the initial as-grown state. But as the fatigues and refreshments are repeated twice and further, the behaviors of the further refatigues are found to be similar to that of the first refatigue. We examined the recovery by the heat-treatment above Curie temperature. The re-fatigue behavior is similar to the above case. This indicates that there should be some redistribution of ions and defects during the fatigue that are not completely recovered by the dc field for a short time.

The asymmetricity of the recovery indicates that there should be a similar asymmetric behavior of the fatigue. We examined the latter asymmetricity by applying asymmetrical sequence of electrical pulses to the capacitors in switching their polarizations, as described in the inset of Fig. 4, where $`V_+^p`$ is set to be different from $`V_{}^p`$. The fatigue behaviors are described in Fig. 4, and Fig. 5 describes the measured switchable polarization after 4$`\times `$$`10^9`$ cycles of switchings versus the asymmetricity $`A`$. Here, we define the asymmetricity $`A`$ of the asymmetric switching pulses by $`\mathrm{\Delta }`$V/($`V_+^p+V_{}^p`$) where $`\mathrm{\Delta }V`$ is $`V_+^p`$$``$$`V_{}^p`$. We fix the sum of $`V_{}^p`$ and $`V_{}^p`$ to be 10 V and the values of $`V_+^p`$ and $`V_{}^p`$ were set to be at least greater than 2 V, which is larger than the coercive voltage of 1.5 V, so that the polarization can be switched. The negative $`A`$ means that $`V_+^p`$ is smaller than $`V_{}^p`$.

It is remarkable that in the case that $`A`$ is less than -0.3 the switchable polarization is found to be little fatigued, even after 4$`\times `$$`10^9`$ cycles of polarization switching. In the inset of Fig. 5, the measured hysteresis loops of the polarizations before and after the 4$`\times `$$`10^9`$ switching cycles are compared in the cases of $`A`$ = -0.4. The hysteresis loop is only slightly right-shifted with an increase of the coercive field from the initial 52 kV/cm to 70 kV/cm. In the case of the positive asymmetricity $`A`$, the polarization fatigues more rapidly compared to the normal case of zero $`A`$.

We would note that recently a similar asymmetric behavior is reported; the direct observation of the pinned domain using atomic force microscopy (AFM) indicated that the pinned domain associated with the fatigue has a preferential orientation of polarization.

We suggest that these asymmetric behaviors in the fatigue and refresh are related to the asymmetric distribution of fatigue centers in the PZT thin film. Many experimental evidences indicate that the defects such as oxygen-vacancies are a source of the fatigue phenomena. It is well known that the concentration of defects such as oxygen deficiency and lead-vacancies in the ferroelectric films are more significant around the bottom electrode than around the top electrode, therefore, it is suggested that fatigue centers should be developed dominantly around the bottom electrode.

Electron paramagnetic resonance data indicated that the charge trappings at defects are accompanied with fatigue. Theoretical calculations indicated that oxygen vacancy induce tail-to-tail polarization around itself, and that the hole trap or electron ionization at oxygen vacancies can enhance the vacancy-induced polarization and indicated that their cooperative forces through their accumulation during the repetitive switching of the polarization can lead to strong domain pinning, becoming the fatigue center. Since the oxygen vacancies are accumulated more around the bottom electrodes, the polarization direction of the pinned domain from these defect should preferably be from the bottom toward the top electrode.

In the refreshment by the application of the negative dc-voltage to top electrode, the positive carriers captured at the O vacancies around the interface of the bottom electrodes can migrate toward the top electrode, leading to the refreshment. Only if the polarization is inverted by a dc field larger than the coercive field, the region of the antiphase polarizations from the oxygen vacancies around interfaces, which leads to the capture of hole at the vacancies, is eliminated and the hole trapping at the defects should be reduced. However, by the positive voltage application, the migration of the captured holes can be prevented by the Schottky barrier between ferroelectrics and the bottom electrode. The PZT films are usully slightly $`p`$ type doped due to the Pb-vacancies, which makes a Schottky barrier preventing hole diffusion to the bottom-electrode. Therefore only the negative voltage application can refresh the fatigue. For a similar reason, the negative $`A`$ asymmetric switching pulses can prevent the capture of holes at oxygen vacancies around the bottom electrode, which leads to the present fatigue-resistive behavior. On the other hand, the suggested accumulation of defects during fatigue can give an explanation to the re-fatigue behavior after the refreshment that is mentioned above. The accumulation of defects may not be eliminated by the application of short-time dc-electrical pulses, therefore the refatigue after the refreshment can proceed more rapidly, since the refatigue can be developed just by the capture of carriers at these accumulated defects.

It is recently reported that the ferroelectric capacitor by the use of $`n`$-type semiconductor at the top electrodes is more easily fatigued, suggesting that electron captures at defects or interfaces are more effective in fatigue. We would suggest that the experimental data should be explained in the respect of the defect formations during the thin-film process rather than charge trapping, since the ferroelectrics/doped-semiconductor does not make the conventional p-n junction and the current density of injected carrier is not high, compared to the available leakage current.

This work was supported by the Korea Science and Engineering Foundation (KOSEF) through the Research Center for Dielectric and Advanced Matter Physics (RCDAMP) at Pusan National University.


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# Néel and Spin-Peierls ground states of two-dimensional SU(𝑁) quantum antiferromagnets

## Abstract

The two-dimensional SU($`N`$) quantum antiferromagnet, a generalization of the quantum Heisenberg model, is investigated by quantum Monte Carlo simulations. The ground state for $`N4`$ is found to be of the Néel type with broken SU($`N`$) symmetry, whereas it is of the Spin-Peierls type for $`N5`$ with broken lattice translational invariance. No intermediate spin-liquid phase was observed in contrast to previous numerical simulations on smaller lattices \[Santoro et al., Phys. Rev. Lett. 83 3065 (1999)\].

The existence of a short range resonating valence bond (RVB) spin liquid Anderson1973  is one of the central problems for low-dimensional quantum spin systems. An RVB spin liquid exhibits a finite gap for spin excitations, has only short range order, and does not break any lattice symmetry. The search for RVB spin liquid states was motivated by the suggestion that such strongly-correlated but quantum disordered states can be turned into a super conducting state upon doping, which may explain the mechanism of the copper-oxide super conductors Anderson1987 .

An RVB spin liquid is presumably created by strong quantum fluctuations which destroy magnetic ordering. The simplest construction of spin liquid states is on lattices with an even number of spins per unit cell, such as two spin ladders ladders , bilayerbilayer  or coupled plaquettesplaquette . There a strong coupling within the unit cells leads to the formation of weakly coupled spin singlets.

This mechanism does not apply to lattices with an odd number of spins per unit cell, such as the square lattice relevant for the high-$`T_c`$ cuprates. In the square lattice Heisenberg antiferromagnet quantum fluctuations decrease the Néel order as the spin $`S`$ is decreased whereas the ground state remains ordered even for $`S=1/2`$ Manousakis . Stronger quantum fluctuations are thus needed and frustrating interactions have been proposed as one route FazekasA1974 . Since frustrating interactions generally cause a sign problem for quantum Monte Carlo simulations, numerical calculations are usually restricted to small lattices and it is hard to draw definitive conclusions. Still, it could be established that the ground state of the antiferromagnetic Heisenberg model on a triangular lattice is magnetically ordered BernuLP1992 ; CapriottiTS1999 . A disordered ground state was suggested WaldtmannEtal1998  for the fully frustrated model on a kagomé lattice, but the nature of this state is not clear. The only clear evidence for an RVB spin liquid in a frustrated system so far is for the hardcore dimer model on a triangular lattice dimer1 ; dimer2 .

The route we follow in this Letter is to increase quantum fluctuations by considering models with higher symmetry than SU(2) and determine the nature of ground state once quantum fluctuations are strong enough to destroy Néel order. While SU(3) symmetric points occur in spin $`S=1`$ Heisenberg antiferromagnets with additional biquadratic interactions HaradaK2001 ; HaradaK2002 ; BatistaOG2002 , SU(4) symmetric models have had a long history as special points in coupled spin-orbital models KugelK1973 . Quantum Monte Carlo simulations for the SU(4)-symmetric Kugel-Khomskii model KugelK1973  suffer from a negative sign problem in more than one dimension Frischmuth  and numerical simulations are thus restricted to small lattices Bossche . For a related antiferromagnetic SU(4) model in which there is no negative sign problem, an RVB spin liquid ground state was suggested by previous quantum Monte Carlo simulations SantoroSGPT1999 , as the first example of such a state on a non-frustrated lattice. These models can be regarded as a generalized Heisenberg antiferromagnet, and belong to a family of SU($`N`$) models employing one of the simplest representations for the symmetry group of the model. In this sense they are “minimal” models for physical systems with higher symmetries than SU(2), and the results are expected to be of relevance as reference models in a wide array of applications.

An SU($`N`$) model is specified by an irreducible representation of the operators, i.e., the Young tableau for the SU($`N`$) algebra. Here we consider the series of models with a single-row Young tableau. In one dimension the ground state of these models is dimerized for any fixed number of columns $`n_\mathrm{c}`$ of the Young tableau as $`N\mathrm{}`$ Affleck1985 . In two dimensions, in a bosonic representation equivalent to a single-row Young tableau, it was found that for large $`n_\mathrm{c}`$ and $`N`$, the ground state is Néel state if $`N<\kappa n_\mathrm{c}`$, where $`\kappa `$ is a numerical constant ArovasA1988 . Read and Sachdev ReadS1990  confirmed this result and, by examining the continuous version of the model in the large-$`N`$ limit, argued that the ground state becomes a spin-Peierls state as soon as $`N`$ exceeds the boundary $`N^{}\kappa n_\mathrm{c}`$. Although their approach is less reliable for small $`N`$, they conjectured a direct transition with no spin liquid intermediate phase even for small values of $`N`$ (i.e., for small $`n_\mathrm{c}`$) – inconsistent with the numerical observation of a spin liquid phase in the SU(4) model SantoroSGPT1999 . In this Letter, using a new cluster quantum Monte Carlo algorithm, we present conclusive numerical evidence for a direct transition from the Néel state to the spin-Peierls state. No RVB spin liquid ground state is realized for any $`N`$, in contrast to the previous simulations on small lattices SantoroSGPT1999 .

Our SU($`N`$)-invariant generalization of the Heisenberg modelAffleck1985 ; ReadS1990  can be formally written as

$$H=\underset{𝒓𝒓^{}}{}H_{𝒓𝒓^{}}=\frac{J}{N}\underset{𝒓𝒓^{}}{}J_\beta ^\alpha (𝒓)J_\alpha ^\beta (𝒓^{}),$$
(1)
where $`𝒓𝒓^{}`$ runs over all nearest-neighbor pairs on a square lattice, and repeated indices $`\alpha ,\beta =1,\mathrm{},N`$ are to be summed over. Throughout this letter, we set $`J=1`$ as the unit of the energy. The symbols $`J_\beta ^\alpha (𝒓)`$ denote the generators of SU($`N`$) algebra, that satisfy $`[J_\beta ^\alpha (𝒓),J_\nu ^\mu (𝒓^{})]=\delta _{𝒓,𝒓^{}}\left(\delta _\nu ^\alpha J_\beta ^\mu (𝒓)\delta _\beta ^\mu J_\nu ^\alpha (𝒓)\right).`$ To uniquely specify the model, we have to choose the representation of the algebra. The model examined in this letter is the “antiferromagnetic” SU($`N`$) model, in which an operator $`J_\beta ^\alpha `$ is represented by a $`N`$ dimensional matrix with the fundamental representation (i.e., a single-box Young tableau) on one sublattice and with the conjugate representation (i.e., the single-column Young tableau with $`N1`$ boxes) on the other sublattice. We note that the Kugel-Khomskii model KugelK1973  uses the same representation on both sublattices and that for $`N=2`$ both models reduce to the ordinary SU(2) antiferromagnetic Heisenberg model.

In this representation, the model can be conveniently expressed in terms of SU(2) spins with $`S=(N1)/2`$. The matrix elements of the pair Hamiltonian $`H_{𝒓𝒓^{}}`$ are explicitly given by

$$\alpha ^{},\beta ^{}|H_{𝒓𝒓^{}}|\alpha ,\beta =\frac{J}{N}\delta _{\alpha ,\beta }\delta _{\alpha ^{},\beta ^{}},$$
(2)
where $`|\alpha ,\beta `$ ($`\alpha ,\beta =S,S+1,\mathrm{},S`$) is the simultaneous eigenstates of the $`z`$ components of SU(2) spin operators, $`S^z(𝒓)`$ and $`S^z(𝒓^{})`$. We probe for two types of long-range order. The first is a generalized Néel state with broken SU($`N`$) symmetry characterized by a finite staggered magnetization

$$M_\mathrm{s}\underset{𝒓}{}(1)^𝒓S^z(𝒓).$$
(3)
The second is a dimerized state with broken translational invariance but no broken spin rotation symmetry, characterized by an order parameter such as

$$D_𝒌\underset{𝒓}{}e^{i𝒌𝒓}S^z(𝒓)S^z(𝒓+𝒆_x)$$
(4)
where $`𝒆_x`$ is the lattice unit vector in the $`x`$ direction. It was argued ReadS1990  that $`𝒌=(\pi ,0)`$ or $`(0,\pi )`$ is preferred when the lattice translational symmetry is broken.

Recent developments in quantum Monte Carlo algorithms LoopAlgorithm  allow us to perform quantum Monte Carlo (QMC) simulations on larger systems and for a wider range of $`N`$ than was possible in previous calculations SantoroSGPT1999 . By splitting each original spin operator into $`2S`$ Pauli spins with $`S=1/2`$ KawashimaG1994 , the Hamiltonian of the SU($`N`$) model in the new extended Hilbert space is expressed HaradaK2001  as

$$H_{𝒓𝒓^{}}=\frac{J}{N}\left[\mathrm{\Delta }_{\mathrm{Horizontal}}^{(N1)}(𝒓,𝒓^{})\right]_s,$$
(5)
where the symbol $`[\mathrm{}]_s`$ denotes the symmetrization with respect to the $`2S`$ Pauli spins. The symbol $`\mathrm{\Delta }_{\mathrm{Horizontal}}^{(N1)}`$ denotes the operator whose matrix element is one if the $`(N1)`$-fold horizontal graph matches the initial and the final spin states, while it is 0 otherwise (See Fig. 1).

This formulation yields the following quantum Monte Carlo algorithm: (i) for a given world-line configuration, distribute the $`(N1)`$-fold horizontal graphs with the density $`J/N`$, (ii) construct loops by following world lines and horizontal graphs, and (iii) flip each loop independently with probability 1/2. The majority of results reported in this Letter were obtained with this algorithm. Better algorithms could be constructed recently using the framework of the stochastic series expansion SSE  and the idea of coarse-graining HaradaK2002b , or directly working with the weight equation KawashimaG1995  in the conventional framework of loop algorithms. This latter algorithm was used in a part of the calculations. The details of these algorithms will be reported elsewhere HaradaKfuture .

Simulations have been performed at low enough temperatures to be effectively in the ground state; careful checks have been performed for each system size and value of $`N`$ by varying the temperature. We explored system sizes $`L`$ up to $`L=128`$ for $`N=3`$ and $`4`$, and $`L=64`$ for $`N=5,6,7`$ and $`8`$. The number of Monte Carlo sweeps in a typical set of simulation is $`3.4\times 10^5`$ for the most time consuming case ($`L=128`$ and $`N=4`$).

In Fig. 2 we show the spin structure factor, $`S_{(\pi ,\pi )}=L^d(M_\mathrm{s})^2`$, divided by $`L^2`$, which in the SU($`N`$) language reads $`S_{(\pi ,\pi )}=\frac{N^2(N+1)}{12}\left(_𝒓J_1^1(𝒓)\right)^2.`$

In the Néel phase, $`S_{(\pi ,\pi )}/L^2`$ converges to the square of the staggered magnetization per spin, $`m_s`$, as $`L\mathrm{}`$, while it decreases asymptotically to zero, being proportional to $`L^2`$, in the absence of Néel order. Our results in Fig. 2 show clear evidence for Néel order for $`N4`$ and absence of Néel order for $`N5`$, indicating that the phase boundary of the Néel ground state lies between $`N=4`$ and $`5`$.

For $`N4`$ the staggered magnetization in the thermodynamic limit is calculated from a finite size extrapolation using a second order polynomial in $`1/L`$. A least-squares fit based on the data for $`L8`$, gives

$`m_s`$ $`=`$ $`0.1682(6)\text{for }N=3,`$ (6)
$`m_s`$ $`=`$ $`0.091(3)\text{for }N=4`$ (7)
where the numbers in the parentheses indicate the estimated statistical error (of one standard deviation) in the last digit. For $`N=5`$ and $`N=6`$, the estimated $`m_s^2`$ agrees with zero within the statistical error ($`m_s^2=0.0003(6)`$ for $`N=5`$ and $`m_s^2=0.0004(5)`$ for $`N=6`$).

The existence of Néel order at $`N=4`$ is further confirmed by the correlation ratio, which eliminates contributions from short-range correlations TomitaO2002 . While the structure factor $`S_{(\pi ,\pi )}`$ is a sum of two-point correlation functions with all distances and therefore contains short-range correlations, the quantity

$$\mathrm{\Gamma }_{M_\mathrm{s}}(\tau )M_s(\tau )M_s(0)e^{\tau H}M_se^{\tau H}M_s$$

does not if $`\tau `$ is sufficiently large. We measure this quantity at a fixed aspect ratio, $`\beta /L`$, and compute the ratio $`\mathrm{\Gamma }_{M_\mathrm{s}}(a^{}\beta |L,\beta )/\mathrm{\Gamma }_{M_\mathrm{s}}(a\beta |L,\beta )`$ with $`a<a^{}`$ for various system sizes. As $`L`$ is increased, this ratio converges to 1 if the system has long range order. If, on the other hand, the system is disordered with a finite gap and therefore has a finite correlation length in the imaginary-time direction, it will converge to 0. Hence this ratio serves as a good indicator of the existence of a long range order, similar to the well-known Binder parameter. In Fig. 3, we plot the correlation ratio for various aspect ratios $`\beta /L=1.0,1.5`$ and $`2.0`$ for $`N=4`$. We can see that the correlation ratio approaches 1 and thus establish long range Néel order.

The disagreement of our conclusion (Néel order for $`N=4`$) with that of Ref. SantoroSGPT1999  is not in the raw numerical data. Their estimates of $`S_{(\pi ,\pi )}`$ agree with ours shown in Fig. 2 within the statistical errors. The disagreement is solely due to the small system sizes studied in Ref. SantoroSGPT1999 . The convergence of the magnetization to a finite value in Fig. 2 can be seen only for system sizes $`L32`$, whereas the previous simulations were limited to $`L=12`$

In order to fully answer the question whether an intermediate spin-liquid phase exists, we next determine at which value of $`N`$ the ground state starts being dimerized. Figure 4 shows the dimer structure factor, $`S_𝒌^DL^dD_𝒌D_𝒌`$, for $`𝒌=(\pi ,0)`$ divided by $`L^2`$ at $`N=4,5`$ and $`6`$. In the thermodynamic limit, $`S_𝒌^D/L^d`$ should converge to the squared dimerization per spin. In Fig. 4 we see a clear power law decay of $`S_𝒌^D/L^2`$ following $`L^2`$ and thus absence of dimerization for $`N=4`$, but a slower decay and up-ward bending for $`N=5`$ and $`6`$. This suggests convergence to finite values, although the examined systems are not large enough to cover the region where $`S_{(\pi ,0)}^D`$ shows no size dependence.

For a more systematic analysis, we once more perform a least-squares fit of the data of $`S_{(\pi ,0)}^D`$ for $`L8`$, using a second order polynomial in $`1/L`$. Our results for the spontaneous dimerization per site are 0.103(3) for $`N=5`$ and 0.18(5) for $`N=6`$ (See the inset of Fig. 4). For $`N=4`$, the same analysis yields $`(D_{(\pi ,0)}/L^d)^2=0.00002(2)`$, consistent with absence of dimerization.

We also compute $`S_𝒌^D`$ at $`𝒌=(\pi ,\pi )`$ and find $`S_{(\pi ,\pi )}^D/L^2L^2`$, for $`N=4,5`$ and $`6`$, indicating absence of dimerization at this wave vector, consistent with the previous suggestionReadS1990 .

In conclusion, our high-accuracy QMC simulations using new loop-type QMC algorithms have shown that the ground state of the SU($`N`$) square lattice antiferromagnet is the Néel state for $`N4`$, whereas it is the dimerized or Spin-Peierls state for $`N5`$. No intermediate spin-liquid has been observed, consistent with analytical arguments ReadS1990  but inconsistent with previous numerical simulations on smaller lattices SantoroSGPT1999 .

It is interesting to compare the present result with the analytical estimate of the phase boundary ArovasA1988 : $`n_\mathrm{c}0.19N^{}`$ where $`n_\mathrm{c}`$ is the number of the columns of the Young tableau. This estimate is supposed to be accurate for large $`N`$, and is not necessarily justified for the present case where $`n_\mathrm{c}=1`$ but is still surprisingly accurate. For our model it would indicate Néel order up to $`N=5`$, while we find Néel order only up to $`N=4`$.

Concerning the existence of true RVB spin liquid states without any broken symmetry, our results are essentially negative. By showing that the proposed spin liquid state in an SU(4) model exhibits Néel order, we are left with only the hardcore dimer model on a triangular lattice dimer1  as a model with clearly established spin liquid ground state dimer1 ; dimer2 . Since the hardcore dimer model on the square lattice does not show any gapped spin liquid phase RK , and in numerical simulations only symmetry broken phases were found so far for frustrated lattices, we are led to conjecture that a spin liquid state without any broken symmetry seems to be impossible to obtain on a bipartite lattice with an odd number of spins in the unit cell.

###### Acknowledgements.

We thank C. Batista, S. Sorella and F.C. Zhang for useful comments and suggestions. Most of the numerical calculations for the present work have been performed on the Hitachi SR-2201 on the Institute for Solid State Physics, University of Tokyo. The present work is supported by Grants-in-Aid for Scientific Research Program (# 12740232 and # 14540361) from Monkasho, Japan and by the Swiss National Science Foundation.