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# A classical perspective on nonlocality in quantum field theory

## 1 Introduction

This paper takes a relativistically local classical model for quantum field theory not to be possible. Obviously we then have the choice of abandoning classical models or considering what relativistically nonlocal classical models are possible. We take here a classical statistical field theory approach, which leads to a model of classical probability measures over classical fields for the quantized Klein-Gordon model that preserves relativistic signal locality and is relativistically covariant despite being relativistically nonlocal (that is, there are causal dynamical relationships between classical field values at space-like separated points).

We will pursue infinite dimensional classical statistical field theory models for quantum field theory because I take it that ways of introducing the necessary relativistic nonlocality into finite dimensional classical models for non-relativistic quantum theory are not acceptable (and I can’t see any better way), and because models of quantum field theory are empirically superior to finite dimensional models of non-relativistic quantum mechanics. If relativistic nonlocality is acceptably introduced into classical statistical field theory in a way that adequately matches the Hegerfeldt nonlocality of quantum field theory, then an approximate reduction of both a classical statistical field theory model and the corresponding quantum field theory model to finite dimensional models will result in a finite dimensional classical model that in general will not perfectly describe the relativistic nonlocality present in either the quantum field theory model or its finite dimensional reduction. The relativistic nonlocality in such finite dimensional classical models may not be acceptable as a fundamental approach, but it may nonetheless be useful as the consequence of an approximate reduction of an acceptable classical statistical field theory.

Although classical models can be taken realistically, I take them, in a post-empiricist way, to be ‘as if’ real. The construction of classical models is often motivated by a naïve classical realism, but a post-empiricist view is simply that it is useful to have available models of many different types. Visualizability of a model is a pragmatic virtue, and does not prove that the world is the same as such mathematics. Equally, although the possibility of constructing models of great accuracy is an important pragmatic virtue, it also does not prove that the world is ultimately very like a model of a given theory. It may be only marginally useful to have models that are visualizable in competition with the numerous existing interpretations of quantum field theory, but I take it to be at least a little useful.

In the absence of a convincing post-empiricist interpretation of classical and quantum physics, section 2 is a brief outline of an approach to classical and quantum models that is largely a polemic, but does have some implications for the subsequent development, because it describes the attitude that will be taken to the Kochen-Specker paradox. It can safely be ignored by those who wish to rush to the mathematical construction of a classical statistical field theory model for the quantized Klein-Gordon model, which is contained in section 3. Finally, section 4 argues that the relativistic nonlocality of this classical model is acceptable to classical physics.

## 2 On the interpretation of classical and quantum theory

A classical statistical field theory model does not describe measurement directly. If we introduce a device to measure the field somewhere, then in principle we have to construct a bigger model which includes a model of the device. This requires another device to measure properties of the first device, etc., etc. To ‘avoid’ this regress (although it remains as a formal problem), measurement in a classical statistical field theory model requires a feature in the model to be pragmatically identifiable in the world. The way in which we make this pragmatic identification depends on the level of approximation we require. At a quite direct level, a meter pointer in a model will be in some configuration relative to other parts of the model, and we can see objects in the world which we take to be in approximately the same relative configuration. We assume that the meter pointer is not affected much by us seeing it, so that we do not have to include ourselves in the model. Less directly, if an electric current is large enough in a model to be measured without significant perturbation by an ammeter, we do not need to model a particular ammeter. Still less directly, and most usually (and as we shall do in section 3), we may construct a classical statistical field theory model quite abstractly, without any concessions to measurement111Very often, classical statistical field theory models occupy all of the space-time of the model; there is no room for a measurement device (or for us) without making the model mathematically quite intractable., and know that there are classes of functions on the phase space that correspond with moderate inaccuracy and perturbation to measurements of real finite systems by devices we have available to us. In a classical statistical field theory model, the inaccuracy of and perturbation caused by a measurement device is in principle supposed to be arbitrarily reducible, but it is in principle as well as in practice that we have only a finite array of imperfect devices, so not all details of a classical model are verifiable.

We will take quantum theory in a similar, quite pragmatic way. Quantum theory is a formalism for summarizing the results of multiple experimental arrangements, which we can largely take to consist of different arrangements of carefully calibrated preparation devices and measurement devices. Our description of a measurement device is quite pragmatic: we might describe a device in a first approximation as measuring momentum, but refine our description to a positive operator valued measure, which we can construct partly from approximate classical measurements of the device and partly through a finite process of calibration. We never know precisely what observable we measure with a given real device. The regress of measurement devices described above for classical models is of course very well known in quantum theory, and can be ‘avoided’ in a similarly pragmatic way.

Following the Copenhagen interpretation, each arrangement of preparation and measurement devices is described classically, as are the results we obtain. We take a quantum theory description of multiple experimental arrangements to be a theoretical construction from many classical descriptions. Consequently, we will require a classical statistical field theory model only to give an account for a classical description of an individual experiment, and not to give an account for the multiple classical descriptions that are summarized by a quantum theory description.

We will find that Planck’s constant can be considered to be a measure of fluctuations of a classical field: we cannot improve on the Heisenberg uncertainty principle because all our measurement devices are subject to the same fluctuations. This is a very old understanding of quantum theory in classical terms, which can only work adequately, however, if relativistically nonlocal models are accepted. We take it that insofar as a classical statistical field theory model has properties that can only be measured using a device that improves upon a classical version of this limit, those properties are in fact not verifiable, at least at present. Unless we can find a way of reducing the fluctuations of the field locally, we will of course never be able to improve on the Heisenberg uncertainty principle.

There is a little used approach to understanding quantum mechanics, due to Mackey, that is more-or-less consistent with the classical statistical field theory approach to quantum field theory taken here. For Mackey, quantum mechanics is “basically a revision of statistical mechanics in that one studies the change in time of probability measures but no longer supposes that the motion of these measures is that induced by a motion of points in phase space”(quoted by Jammer(1966, p. 156)). This is quite a conventional statement for Mackey, which just asserts that there are no trajectories, but we will apply it to quantum field theory as a starting point for a modal interpretation. We will regard momentum information in both classical and quantum mechanics as the additional information required to describe the evolution of a probability measure over a configuration space of classical fields, even though the additional information required is very different in the two cases. Momentum information in quantum field theory is then a concept particular to quantum field theory, which is not ‘real’ in a classical statistical field theory model, even though probability measures over configuration space are taken to be a common conceptual foundation. When we say in a quantum theory model that we measure quantum momentum (or any other observable that is not compatible with the field observable) with a given device, we can in principle construct a (relativistically nonlocal) classical model of the whole apparatus in which the position of a classical pointer (say) is correlated with some function of the classical state.

Although ideal classical measurement is noncontextual, each combination of a classical statistical field theory model with a model of a real measurement device changes the details of the classical statistical field theory model in a different way, so the properties of the field, when considered in combination with multiple measurement devices, are essentially contextual. Both this contextuality and the approach of the last paragraph, taking quantum momentum as not a classical observable, are natural ways to evade the strictures of the Kochen-Specker paradox (see, for example, Redhead(1987, ch. 5)). The contextuality of real measurement, in particular, is very natural in a classical statistical field theory.

Mackey’s approach leads to a modal interpretation of quantum field theory that is different from a classical statistical field theory only because of the way in which the evolution of the common probability measure over a common sample space of classical field configurations is specified. Quantum mechanical momentum describes the evolution of the probability measure over classical field configurations directly, whereas classical momentum describes the evolution of single classical field configurations, indirectly inducing the evolution of the probability measure. A classical statistical field theory, however, in general makes no attempt to compute individual trajectories, but manipulates classical probability measures in a way that is quite comparable to that of quantum field theory. Mackey’s approach applied to non-relativistic, finite-dimensional quantum mechanics is not particularly helpful, largely because the violation of Bell inequalities remains problematic in its implication of relativistic nonlocality, but the classical relativistic nonlocality implicit in the evolution of probability measures over a configuration space of classical fields described by a quantum field theory can at least potentially be reasonable as a classical thermal physics. Such an interpretation of quantum field theory is non-relativistic, but of course the same interpretation is possible for any observer with their own choice of configuration space; it is to a Lorentz covariant interpretation as a Hamiltonian formalism is to a Lagrangian formalism — it is not manifestly covariant, but it is nonetheless applicable.

As a modal interpretation of quantum field theory, the approach we have taken is similar to Kaloyerou’s Bohmian approach to the interpretation of quantum field theory. At least for the observables of boson fields, and in principle for the observables of fermion fields, Kaloyerou(1996) takes quantum field theory to describe a probability measure over classical fields. Mackey’s approach differs from a Bohmian approach because it is not committed to a particular classical evolution, and the Hamiltonian ansatz introduced below is also quite different to introducing a Bohmian nonlocal evolution. From the point of view both of classical statistical field theory and of quantum field theory, it is in principle not possible from experimental evidence to identify a Hamiltonian with a Bohmian degree of precision, even if we believe or act as if there might be one.

## 3 A classical relativistically nonlocal model for the quantized Klein-Gordon model

In simple-minded terms, a classical statistical field theory at equilibrium describes the consequences of a Gibbs probability measure over a sample space of classical fields. For the simplest possible model, the Gaussian model, with a Hamiltonian

$$H[\varphi ]={\scriptscriptstyle \frac{1}{2}}\{(\varphi )^2+m^2\varphi ^2\}d^3x,$$

and probability density $`P[\varphi ]`$ proportional to $`\mathrm{exp}(H[\varphi ]/kT)`$, the fluctuations of the field are Gaussian distributed, with variance

$$\sigma ^2=kT\frac{d^3k}{(2\pi )^3}\frac{|\stackrel{~}{f}(k)|^2}{k^2+m^2},$$

where $`f(x)`$ is a test function used to construct a classical observable

$$\varphi _f=\varphi (x)f(x)d^3(x)$$

(see, for example, Binney et al.(1993, §8.1)). We have had to introduce the test function $`f(x)`$ because the variance of the fluctuations ‘at a point’ are infinite, as we see if we take $`f(x)`$ to be a delta function, for which $`|\stackrel{~}{f}(k)|^2=1`$. Provided we choose $`\stackrel{~}{f}(k)`$ appropriately, $`\sigma ^2`$ will be finite.

The Hamiltonian of the Gaussian model can be written in fourier transform terms as

$$H[\varphi ]=\frac{d^3k}{(2\pi )^3}{\scriptscriptstyle \frac{1}{2}}(k^2+m^2)|\stackrel{~}{\varphi }(k)|^2.$$

If we consider a more general ansatz for a non-interacting Hamiltonian,

$$H_\xi [\varphi ]=\frac{d^3k}{(2\pi )^3}\xi (k)|\stackrel{~}{\varphi }(k)|^2,$$

generalizing the argument in Binney et al.(1993, Appendix L.3.2), the fluctuations of the field are again Gaussian distributed, with variance

$$\sigma _\xi ^2=kT\frac{d^3k}{(2\pi )^3}\frac{|\stackrel{~}{f}(k)|^2}{2\xi (k)}.$$

Note that if $`\xi (k)`$ is chosen appropriately, the fluctuations at a point are finite, and we can properly talk of a probability measure over a sample space of classical fields. The simplest regularization of applying a frequency cutoff corresponds to taking $`\xi (k)={\scriptscriptstyle \frac{1}{2}}(k^2+m^2)`$ when $`k\mathrm{\Lambda }`$, $`\xi (k)=\mathrm{}`$ when $`k>\mathrm{\Lambda }`$, but smooth dynamical regularizations can also be adopted, such as $`\xi (k)={\scriptscriptstyle \frac{1}{2}}(k^2+m^2e^{|k|/\mathrm{\Lambda }})`$ or $`\xi (k)={\scriptscriptstyle \frac{1}{2}}(k^2+m^2)^\alpha `$, $`\alpha >\frac{3}{2}`$ (which is largely equivalent to dimensional regularization).

We can compare the vacuum state of a quantized Klein-Gordon field, with Hamiltonian

$${\scriptscriptstyle \frac{1}{2}}\{\widehat{\pi }^2+(\widehat{\varphi })^2+m^2\widehat{\varphi }^2\}d^3x,$$

with the equilibrium state of the Hamiltonian ansatz $`H_\xi `$ in classical statistical field theory. The formalisms of quantum field theory and of classical statistical field theory are obviously very different, and equilibrium in the Gaussian model is in general 3-dimensional Euclidean invariant rather than 4-dimensional Poincaré invariant. Nonetheless, fluctuations of the quantum field are Gaussian distributed in the quantized Klein-Gordon vacuum state, just as they are in the Gaussian model, with variance

$$\sigma _{QFT}^2=\text{ }h\frac{d^3k}{(2\pi )^3}\frac{|\stackrel{~}{f}(k)|^2}{2\sqrt{k^2+m^2}}=\text{ }h\frac{d^4k}{(2\pi )^4}2\pi \delta (k^\mu k_\mu m^2)\theta (k_0)|\stackrel{~}{f}(k)|^2$$

(see, for example, Itzykson and Zuber(1980, p. 119)), where again $`f(x)`$ is a test function used to construct a quantum observable

$$\widehat{\varphi }_f=\widehat{\varphi }(x)f(x)d^4(x).$$

Although $`f(x)`$ can be any function on the whole of the 4-dimensional Minkowski space, only components of the fourier transform $`\stackrel{~}{f}(k)`$ that are on-shell, satisfying $`k^\mu k_\mu =m^2`$, $`k_0>0`$, contribute to the variance. Consequently, for this purpose any function is equivalent to any other function that has the same on-shell components. In particular, $`f(x)`$ can be a product $`f_{(3)}(x)\delta (tt_0)`$ of a function on a timelike 3-dimensional hyperplane with the delta function $`\delta (tt_0)`$ which picks out that hyperplane, allowing a direct comparison with a 3-dimensional classical statistical field theory equilibrium state.

There is nothing absolutely quantum mechanical about the vacuum state of the quantized Klein-Gordon field, because we can generate the same fluctuations on a space-like hyperplane in a classical way by taking $`\xi (k)=kT\sqrt{k^2+m^2}/\text{ }h`$ (of course the $`kT`$ just cancels with the $`kT`$ in the Gibbs distribution). These classical and quantum models agree for all correlation functions that are restricted to a timelike 3-dimensional hyperspace: in both models, all connected correlation functions are zero, except for

$$\varphi _f\varphi _g=\text{ }h\frac{d^3k}{(2\pi )^3}\frac{\stackrel{~}{f}^{}(k)\stackrel{~}{g}(k)}{2\sqrt{k^2+m^2}}.$$

Within the Hamiltonian ansatz we have adopted, only $`\xi (k)=kT\sqrt{k^2+m^2}/\text{ }h`$ results in the same fluctuations as the quantized Klein-Gordon vacuum state. Furthermore, a Gibbs probability measure constructed using a simple perturbation of the Hamiltonian ansatz does not result in the same fluctuations as the quantized Klein-Gordon state, because in general such perturbations generate a non-Gaussian distributed probability measure. So this relativistically nonlocal classical Hamiltonian is the only candidate for a classical statistical field theory hidden-variable model for the quantized Klein-Gordon model, unless a significantly more complicated and less conventional ansatz is adopted.

In a classical statistical field theory framework, we can understand Planck’s constant of action as a Poincaré invariant measure of field fluctuations that is a 4-dimensional analogue of the thermal energy $`kT`$, which can itself be understood as a 3-dimensional Euclidean invariant measure of field fluctuations. That is, Planck’s constant can be regarded as no longer a fundamental constant, but in a loose sense as a measure of “4-dimensional temperature”.

In classical terms, a state in which there are fluctuations everywhere is clearly not a minimum of energy. What is at a minimum for the vacuum state compared to states in the Fock space, which are asymptotically identical to the vacuum state, is the Helmholtz free energy, which, in a statistical field theory, is the appropriate measure of energy to determine the possibility of transitions between states.

The function $`\xi (k)=kT\sqrt{k^2+m^2}/\text{ }h`$ is a nonlocal operator; indeed, Segal and Goodman(1965) prove that it is anti-local for functions in $`L^2(\mathrm{I}\mathrm{R}^3)`$: a function and its transform, defined by $`\stackrel{~}{g}(k)\xi (k)\stackrel{~}{g}(k)`$, can both vanish in a given region only if the function is identically zero. Segal and Goodman relate this directly to the Reeh-Schlieder property of a quantum field theoretic vacuum (see, for example, Haag(1996, §II.5.3)). As a simple multiplication of fourier transforms, this operator can be understood as a convolution of $`g(x)`$ with $`\frac{1}{r^2}K_2(mr)`$, the inverse fourier transform, up to a constant, of $`\xi (k)`$. $`K_2(mr)`$ is a modified Bessel function which approaches zero faster than exponentially as $`r`$ approaches infinity. The departure from locality is therefore exponentially small at distances large compared to $`m^1`$. There is no reason to expect precisely the same behaviour as is given by the classical heat equation, since that is a different mathematics, but the qualitative behaviour is classically familiar. This straightforward classical field approach characterizes the relativistic nonlocality of the quantized Klein-Gordon field in classical terms by producing a particular model, but it reflects Hegerfeldt’s very general proof of the classical relativistic nonlocality of quantum theory (see Hegerfeldt(1998)): if a quantum system with a Hamiltonian that is bounded below is strictly localized in a finite region, it immediately develops infinite tails222But note that if the Hamiltonian is bounded above (i.e. the energy is not infinite) as well as below, the quantum system cannot be strictly localized, which is enough to preserve relativistic signal locality (see Buchholz and Yngvason(1994)).. To reproduce such behaviour, a classical Hamiltonian must certainly be relativistically nonlocal. The interesting question will be whether this particular nonlocality is actually very unpleasant in classical terms.

If we construct a 4-vector $`k^\mu =(\omega ,k)`$, where $`\omega ={}_{}{}^{+}\sqrt{k^2+m^2}`$, we can write the Hamiltonian

$$H^{}[\varphi ]=\frac{kT}{\text{ }h}\frac{d^3k}{(2\pi )^3}\sqrt{k^2+m^2}|\stackrel{~}{\varphi }(k)|^2$$

as

$$H^{}[\varphi ]=\frac{kT}{\text{ }h}\frac{d^3k}{2\omega (2\pi )^3}2\omega ^2|\stackrel{~}{\varphi }(k)|^2=\frac{kT}{\text{ }h}\frac{d^4k}{(2\pi )^4}2\pi \delta (k^\mu k_\mu m^2)\theta (k^0)2k^0k^0|\stackrel{~}{\varphi }(k)|^2,$$

with the additional constraint that off-shell wavenumbers have probability zero, which enforces $`\omega ={}_{}{}^{+}\sqrt{k^2+m^2}`$ as a constraint333It is clear that we can extend the 3-dimensional Gaussian model into four dimensions by an arbitrary choice of $`\omega `$ as a function of $`k`$, but the choice we have made uniquely results in a Lorentz covariant formalism (up to a sign, of course).. That is, $`H^{}[\varphi ]`$ is the 00-component of a Lorentz covariant energy-momentum tensor,

$$T^{\mu \nu }[\varphi ]=\frac{kT}{\text{ }h}\frac{d^4k}{(2\pi )^4}2\pi \delta (k^\mu k_\mu m^2)\theta (k^0)2k^\mu k^\nu |\stackrel{~}{\varphi }(k)|^2,$$

which, in momentum space and for mass $`m`$, is the simplest possible Lorentz covariant energy-momentum tensor. We have constructed a relativistically covariant formalism for this classical statistical field theory, with no preferred rest frame, despite its relativistic nonlocality. This minimalist Lorentz covariant energy momentum tensor, as a classical equivalent of the quantized Klein-Gordon model, deserves consideration equal to the classical Klein-Gordon model, provided only that we are prepared to forget prejudices against at least some forms of nonlocality.

In this covariant formulation, the probability measure over the phase at a given wavenumber is uniform, with no correlations between the phases at different wavenumbers, so the classical equilibrium state in one frame is also the classical equilibrium state in another frame, and we can consider it equivalent to the Lorentz invariant Klein-Gordon vacuum state.

When formulated in this way, the nature of the relativistic nonlocality is not immediately clear, since there is a non-zero probability density only for on-shell fourier modes of the classical field, none of which propagates faster than light. In this classical statistical field theory model, the effective nonlocality has to be taken to be due to the analytic nature of the initial conditions.

This classical Hamiltonian can also reproduce the action of the quantized Klein-Gordon evolution on non-vacuum states. Both for the classical model and for the quantized Klein-Gordon model, a non-vacuum state describes a system of probability measures different from that of the vacuum state. A creation operator

$$a_g^{}=\frac{d^4k}{(2\pi )^4}a^{}(k)\stackrel{~}{g}(k)$$

in quantum field theory acts on the vacuum state $`|0`$, with the Gaussian probability density

$$\rho _0(q)=\frac{1}{\sqrt{2\pi (f,f)}}\mathrm{exp}\left[\frac{q^2}{2(f,f)}\right],$$

where, taking $`\text{ }h=1`$, the variance $`(f,f)=\sigma _{QFT}^2`$ has been expressed using the relativistically invariant inner product

$$(f,g)=\frac{d^3k}{(2\pi )^3}\frac{\stackrel{~}{f}^{}(k)\stackrel{~}{g}(k)}{2\sqrt{k^2+m^2}}=\frac{d^4k}{(2\pi )^4}2\pi \delta (k^\mu k_\mu m^2)\theta (k_0)\stackrel{~}{f}^{}(k)\stackrel{~}{g}(k),$$

to give the state $`a_g^{}|0`$, with the non-Gaussian probability density

$$\rho _1(q)=\frac{1}{\sqrt{2\pi (f,f)}}\left[1\frac{|(f,g)|^2}{(f,f)(g,g)}+\frac{q^2}{(f,f)}\frac{|(f,g)|^2}{(f,f)(g,g)}\right]\mathrm{exp}\left[\frac{q^2}{2(f,f)}\right].$$

If we choose different functions for $`f`$ and leave $`g`$ fixed, then, as the inner product $`(f,g)`$ changes, so the probability density varies between $`\rho _0(q)`$, when $`(f,g)=0`$, and $`\frac{q^2}{(f,f)}\rho _0(q)`$, when $`|(f,g)|^2=(f,f)(g,g)`$. Note, again, that these inner products depend only on the on-shell fourier components of $`f`$ and $`g`$. The inner product $`(f,g)`$ should be carefully understood to be nonlocal: if $`f(x)`$ and $`g(x)`$ have disjoint supports, their simple inner product $`f(x)g(x)d^3x`$ will of course be zero, but the inner product $`(f,g)`$ is equivalent to the simple inner product of $`f`$ with $`g`$ in convolution with the inverse fourier transform of $`(k^2+m^2)^{\frac{1}{2}}`$, which will not generally be zero, however separated the supports of $`f(x)`$ and $`g(x)`$ are, although it will decrease faster than exponentially as the separation increases.

The probability measure $`\rho _1(q)`$ can be reproduced at any given time $`t_0`$ within a classical statistical field theory model just as an initial condition. $`a_g^{}|0`$ determines a probability measure over real functions at a time $`t_0`$, which we can take as a classical initial condition. We can extend this 3-dimensional model to four dimensions by the functional methods of Morgan(2001), which can be applied to general states in the Fock space of the quantized Klein-Gordon model.

As further examples, the probability densities for the states $`(a_g^{})^2|0`$ and $`(a_g^{})^3|0`$ are

$$\rho _2(q)=\frac{1}{\sqrt{2\pi (f,f)}}\left[(24\theta +3\theta ^2)+(4\theta 6\theta ^2)\frac{q^2}{(f,f)}+\theta ^2\frac{q^4}{(f,f)^2}\right]\mathrm{exp}\left[\frac{q^2}{2(f,f)}\right]$$

and

$$\rho _3(q)=\frac{1}{\sqrt{2\pi (f,f)}}\left[\begin{array}{c}(618\theta +27\theta ^215\theta ^3)+\\ (18\theta 54\theta ^2+45\theta ^3)\frac{q^2}{(f,f)}+\\ (9\theta ^215\theta ^3)\frac{q^4}{(f,f)^2}+\theta ^3\frac{q^6}{(f,f)^3}\end{array}\right]\mathrm{exp}\left[\frac{q^2}{2(f,f)}\right],$$

where we have written $`\theta `$ for $`\frac{|(f,g)|^2}{(f,f)(g,g)}`$. The above probability densities are all even in $`q`$, but for the coherent superposition $`\mathrm{exp}(a_g^{})|0`$ and for the simple linear superposition $`(ua_g^{}+v)|0`$, for example, terms that are odd in $`q`$ appear,

$$\rho _c(q)=\frac{1}{\sqrt{2\pi (f,f)}}\mathrm{exp}\left[\frac{(q[(f,g)+(g,f)])^2}{2(f,f)}\right]$$

and

$$\rho _{1,0}(q)=\frac{1}{\sqrt{2\pi (f,f)}}\left[\begin{array}{c}1\frac{|u|^2|(f,g)|^2}{(f,f)(|u|^2(g,g)+|v|^2)}+\\ \frac{q}{(f,f)}\frac{v^{}u(f,g)+u^{}v(g,f)}{(|u|^2(g,g)+|v|^2)}+\\ \frac{q^2}{(f,f)}\frac{|u|^2|(f,g)|^2}{(f,f)(|u|^2(g,g)+|v|^2)}\end{array}\right]\mathrm{exp}\left[\frac{q^2}{2(f,f)}\right].$$

The closeness of this relativistically nonlocal classical statistical field theory model to the quantized Klein-Gordon model means that we can preserve relativistic signal locality just by restricting classical states to those which model quantum states of bounded energy. General classical states, with the necessary relativistically nonlocal evolution, would of course allow relativistic signal locality to be violated, but this is no more than the Hegerfeldt nonlocality present in quantum theory.

A quantum state, as a summary of all the correlation functions that can be constructed for the quantized Klein-Gordon model, is not completely reproduced by the corresponding relativistically nonlocal classical statistical field theory model. Reflecting the modal approach to field observables discussed in section 2, correlation functions of the form $`\varphi _{f_1}\varphi _{f_2}\mathrm{}\varphi _{f_n}`$ are equal in the two models only when the supports of $`f_i(x)`$ are mutually spacelike separated. When the supports of $`f_1(x)`$ and $`f_2(x)`$ are not spacelike separated, for example, $`[\varphi _{f_1},\varphi _{f_2}]0`$ in the quantum model, so there is no possibility of observing a correlation function $`\varphi _{f_1}\varphi _{f_2}`$ using quantum theoretically ideal measurement devices. Classically ideal measurement devices can observe this correlation function, but such devices would have to exhibit no quantum fluctuations, and we have no means to achieve this. We have to explicitly model measurement devices in a classical statistical field theory if they are classically nonideal because they do significantly perturb the system we wish to observe, and this ensures that measurement must be contextual in a classical statistical field theory. We can nonetheless imagine the results we would obtain if we did have classically ideal measurement devices, just as we only imagine the results we would obtain if we did have quantum theoretically ideal devices for measuring position or quantum momentum precisely.

The quantized real Klein-Gordon model has no invariant discrete structure, because there is no separation of the quantum state space into superselection sectors, so the vacuum state can be continuously deformed into the state $`a^{}|0`$ by taking a path from $`(u,v)=(0,1)`$ to $`(u,v)=(1,0)`$. Without discrete superselection sectors, a quantum field theory is hardly a “quantum” theory at all, because there is then no invariant discrete structure in the theory. The quantized Klein-Gordon model is better regarded as being about fields than about particles. The superselection structures that appear in gauge theories require, however, that some such superpositions are not allowed, so that the vacuum cannot be continuously deformed into states that are not in the same superselection sector. Correspondingly, a classical statistical field theory model for a gauge theory will have to have a discrete topological structure, which will complicate matters considerably.

## 4 Is this relativistic nonlocality classically acceptable?

A principal claim of this paper is that the classical statistical field theory model we have constructed for the quantized Klein-Gordon model is perfectly acceptable as classical thermal physics. Inevitably there are differences of detail, since properties of the operators we have introduced are not mathematically identical to properties of the heat equation, but there is a broad similarity of faster than exponential decrease with increasing distance.

As an approximate analogy, we can consider a detailed classical model of sound waves in classical materials444For a close analogy, we should consider the classical material to be in a solid phase, so that it supports transverse waves. Quantum field theory cannot correspond exactly to any finite lattice (translation symmetry cannot be broken in the vacuum state; see, for example, Haag(1996, Theorem 3.2.4)), but can be an effective field theory if a lattice is sufficiently small (which would be the case for a Planck scale lattice). at finite temperature, taking the speed of sound as analogous to the speed of light. In such a model, it seems that nonlocality, relative to the ‘sound-cone’, is largely expected. The classical wave equation is not an adequate description of any real classical material; there are always thermal effects, which are more-or-less described by the heat equation. In a more adequate model, thermal effects which are outside our control are transmitted faster than the speed of sound, reflecting the very high thermal energy of a small number of atoms, but they allow us to send faster-than-sound messages only under the extreme conditions of blast waves, for example555Alternatively, consider the difficulty of sending a message through rock at greater than the (local) speed of sound, using only bullet-like pieces of rock.. If electromagnetic effects were not so accessible, the speed of sound would have been as strong a limitation on the development of physics as the speed of light has been. Note that if we describe the local propagation of sound using a 4-dimensional metric tensor the conditions of a blast wave would correspond to the simultaneous propagation of a light wave and a gravitational wave, which lies outside our current theoretical scope in quantum physics666Taken seriously, the analogy with sound has much to suggest to quantum gravity, because the ‘sound-cone’ is not microscopically defined for a lattice, and depends, for example, on the local lattice temperature and flow. The light metric potentially becomes an effective field rather than a description of a fundamental geometry. Note, however, that the relativistic nonlocality of the classical model of section 3 sits badly with the local structure of general relativity, so that, despite the common classicality, unification will not be helped as much as we would like by the methods of this paper..

The lack of localization in quantum field theory that appears very unreasonable from the perspective of classical particle physics seems very reasonable from the perspective of a classical thermal physics of a continuum. We would not expect in a continuum classical thermal physics, for example, to be able to prepare a state corresponding to a high temperature within a finite region, while a lower temperature prevailed everywhere else, without a thermal gradient between them, because doing so would require us to coordinate thermal fluctuations everywhere in the universe at some earlier time, so as to result in a thermodynamically very unlikely state indeed. Furthermore, if we did achieve such a localized thermal state, the heat equation would ensure that the localization would be lost instantly.

Relativistic nonlocalities of the EPR kind in the quantized Klein-Gordon model should emerge as a consequence of the Hegerfeldt-type nonlocality we have introduced in this classical statistical field theory model, without any more dramatic nonlocality having to be introduced. We can perhaps expect that the violation of Bell-type inequalities by quantized massive spin-1 models will also emerge from a similar classical model, although at a greater theoretical distance the details of quantized massless spin-1 models will have to be checked more carefully. Further papers will consider the situation for quantized spin-$`{\scriptscriptstyle \frac{1}{2}}`$ models and for the standard model of particle physics in particular. It will also be interesting to investigate in detail whether and how the violation of Bell inequalities emerges from just the more elementary Hegerfeldt nonlocality.

In formal terms, the classical statistical field theory model we have constructed satisfies the relativistic principles of relativistic covariance and relativistic signal locality, so it is acceptable as classical relativistic physics. More as a matter of intuitive acceptability, the (unobservable) relativistic nonlocality that is present in the theory is no different in kind from the nonlocality that emerges in classical thermal models that are approximately described by the heat equation, so it should not worry us too much from a classical point of view, and it is no different from Hegerfeldt nonlocality, so it should also not worry us too much from a quantum point of view.

## 5 Conclusion

What is remarkable about quantum field theory from a classical perspective is its combination of thermal and wave equations, what we can loosely call the nonlocal and the local in classical field equations, in a single formalism, despite the systematic, empirically motivated assertion of relativistic signal locality. Since a relativistically covariant formalism is possible and relativistic signal locality can be maintained despite the relativistic nonlocality, and the relativistic nonlocality is no more than might be expected of a classical thermal physics, it seems quite reasonable for a classical physicist. It is perhaps enough, however, to know that such a relativistically nonlocal classical formalism is possible, for it may well not be mathematically more effective than the existing formalisms of quantum field theory.

I am grateful to David Wallace and to Willem de Muynck for comments on earlier versions of this paper.

Bibliography

Binney, J. J., Dowrick, N. J., Fisher, A. J., and Newman, M. E. J. (1993) The Theory of Critical Phenomena (Oxford: Oxford University Press).

Buchholz, D. and Yngvason, J. (1994) ‘There Are No Causality Problems for Fermi’s Two-Atom System’, Phys. Rev. Lett. 73, 613-616.

Haag, R. (1996), Local Quantum Physics (Berlin: Springer).

Hegerfeldt, G. C. (1998) ‘Causality, particle localization and positivity of the energy’, in: Irreversibility and Causality in Quantum Theory — Semigroups and Rigged Hilbert Spaces, edited by A. Bohm, H.-D. Doebner and P. Kielanowski, Lecture Notes in Physics 504, p. 238, (Springer: Berlin); quant-ph/9806036.

Itzykson, C., and Zuber, J.-B. (1980) Quantum Field Theory (New York: McGraw-Hill).

Jammer, M. (1966) The Conceptual Development of Quantum Mechanics. (New York: McGraw-Hill).

Kaloyerou, P. N. (1996) ‘An ontological interpretation of boson fields’, in: Bohmian Mechanics and Quantum Theory: An Appraisal, edited by J. T. Cushing et al., 155-167 (Kluwer: Dordrecht).

Morgan, P. (2001) ‘Classical nonlocal models for states of the quantized real Klein-Gordon field’; quant-ph/0111027.

Redhead, M. (1987) Incompleteness, Nonlocality, and Realism, (Oxford: Oxford University Press).

Segal, I. E., and Goodman, R. W. (1965) ‘Anti-Locality of Certain Lorentz-Invariant Operators’, Journal of Mathematics and Mechanics 14, 629-638.


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# Untitled Document

A Longshot Technique for Resurrecting the Dead by Reversing the
Flow of Time

H. Hickman

Science Department, Hillsborough Community College, P.O. Box 30030,
Tampa, FL 33630-3030

Abstract

Reversing the flow of time between Casimir plates raises the question of whether or not a recently deceased, intact organism could be brought back to life. The odds are not good.

Discussion

According to special relativity, a “stationary” observer would determine the energy content of a mass moving with constant relative velocity to be

$$E=mc^2=\left(\frac{m_o}{\sqrt{1\frac{v^2}{c^2}}}\right)c^2.$$
(1)
That same observer would also find

$$\mathrm{\Delta }t=\mathrm{\Delta }t_o\sqrt{1\frac{v^2}{c^2}},$$
(2)
where $`\mathrm{\Delta }t`$ represents the number of seconds that goes by on the moving mass, and $`\mathrm{\Delta }t_o`$ is the number of seconds that goes by in the stationary frame.

Multiplying equation (2) by equation (1) results in

$$E\mathrm{\Delta }t=\left(m_oc^2\right)\mathrm{\Delta }t_o=E_o\mathrm{\Delta }t_o.$$
(3)
Evidently the energy time-flow product is invariant under special relativity such that

$$E_1\mathrm{\Delta }t_1=E_2\mathrm{\Delta }t_2$$
(4)
from frame to frame.

Equation (4) also applies to a photon leaving a Schwarzschild metric, and two possibilities come to mind. Either equation (4) is universally applicable (i.e.- beyond the confines of special relativity), or there must be two different kinds of energy; the kind that is accompanied by time dilation, and the kind that is not accompanied by time dilation.

If equation (4) does apply everywhere, and if the energy density between Casimir plates is truly negative, then it may be possible to reverse the flow of time between Casimir plates in accordance with1

$$E_1\mathrm{\Delta }t_1=\left(E_2\right)\left(\mathrm{\Delta }t_2\right).$$
(5)
That possibility brings to mind an interesting question. Suppose some tiny biological organism - small enough to fit between the two plates - was allowed to expire from “old age”. Could that organism then be brought back to life by immediately placing it in the region of negative time flow between the plates ?.

Several considerations argue against this happening. For one thing, the energy density of the dead organism would still be positive, even though the organism was immersed in a region of negative energy density. So time might still flow forwards inside the organism. On the other hand, the time direction probably cannot contain jump discontinuities. There would have to be some sort of smooth transition at the surface of the organism between the region of forward time flow inside the organism, and the region of backward time flow outside the organism. So the overall efect is not clear. Further, even if time did flow backwards throughout the entire organism, there is no guarantee that an “instant replay” effect would occur. The components of the dead organism might just get younger without “rewinding the tape” and rekindling the spark of life.

References

1 H. Hickman, “Reversing the Flow of Time Between Casimir Plates”, Speculations in Science and Technology 19(4), 281 (1996). The original paper has the directions of plate orientation backwards. That mistake was addressed in a Corrigendum published later on.


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# Entanglement sharing among qudits

## Abstract

Consider a system consisting of $`n`$ $`d`$-dimensional quantum particles (qudits), and suppose that we want to optimize the entanglement between each pair. One can ask the following basic question regarding the sharing of entanglement: what is the largest possible value $`E_{max}(n,d)`$ of the minimum entanglement between any two particles in the system? (Here we take the entanglement of formation as our measure of entanglement.) For $`n=3`$ and $`d=2`$, that is, for a system of three qubits, the answer is known: $`E_{max}(3,2)=0.550`$. In this paper we consider first a system of $`d`$ qudits and show that $`E_{max}(d,d)1`$. We then consider a system of three particles, with three different values of $`d`$. Our results for the three-particle case suggest that as the dimension $`d`$ increases, the particles can share a greater fraction of their entanglement capacity.

Quantum entanglement, as exhibited, for example, in the singlet state $`(1/\sqrt{2})(|01|10)`$ of a pair of qubits, has been the object of much study in recent years because of its connection with quantum communication and quantum computation . Though entanglement is a kind of correlation, it is known to be fundamentally different from ordinary classical correlation. One of the characteristic differences is this: whereas arbitrarily many classical systems can be perfectly correlated with each other—the temperature fluctuations in ten different cities could in principle be exactly parallel—any entanglement that may exist between two quantum particles seems to limit the degree to which either of the particles can be entangled with anything else . For example, if two qubits $`A`$ and $`B`$ are in the singlet state, then neither of them can have any entanglement with a third qubit $`C`$, simply because such entanglement would require the pair $`AB`$ to be in a mixed state, whereas the singlet state is pure. Coffman et al.  have generalized this example (still considering only qubits) by allowing $`A`$ and $`B`$ to be only partially entangled, in which case one finds an inequality expressing a trade-off between the $`AB`$-entanglement and the $`AC`$ or $`BC`$-entanglement.

As this sort of limitation may be a fundamental property of entanglement, one would like to express it more generally. In particular, one would like to capture quantitatively the limitation on the sharing of entanglement among arbitrarily many particles of arbitrary dimension. The following problem offers one approach to such a quantitative expression. Consider a system of $`n`$ $`d`$-dimensional quantum particles (qudits), and suppose that one wants each particle to be highly entangled with each of the other particles. We expect that there will have to be compromises, since increasing the entanglement of any given pair will probably work against the entanglements of other pairs. It makes sense, then, to ask how large one can make the minimum pairwise entanglement, the minimum being taken over all pairs . In this paper we address this problem, taking as our measure of entanglement the entanglement of formation , which for a pair of qudits ranges from zero to $`\mathrm{log}_2d`$. For a collection of $`n`$ qudits, let us call the maximum possible value of the minimum pairwise entanglement $`E_{max}(n,d)`$. This function, if it can be found, will give us a specific quantitative bound on the degree to which entanglement can be shared among a number of particles. We focus in this paper on two special cases: $`n=d`$ and $`n=3`$. As we will see, our results for $`n=3`$, combined with earlier work on the problem, suggest that in a well defined sense the limitation on entanglement sharing becomes less restrictive with increasing values of the dimension $`d`$.

Before reviewing what is currently known about $`E_{max}(n,d)`$, let us recall the definition of entanglement of formation. For a pure state $`|\mathrm{\Phi }`$ of a bipartite quantum system, the entanglement $`E(\mathrm{\Phi })`$ is defined  as

$$E(\mathrm{\Phi })=\underset{i}{}r_i\mathrm{log}_2r_i,$$
(1)
where the $`r_i`$’s are the eigenvalues of the density matrix of either subsystem. (For a pure bipartite state the density matrices of both subsystems necessarily have the same eigenvalues.) A mixed state $`\rho `$ can always be written in many different ways as a probabilistic mixture of distinct but not necessarily orthogonal pure states:

$$\rho =\underset{j}{}p_j|\mathrm{\Phi }_j\mathrm{\Phi }_j|.$$
(2)
The entanglement of formation of $`\rho `$ is defined  as the average entanglement of the pure states of the decomposition, minimized over all possible decompositions:

$$E_f(\rho )=inf\underset{j}{}p_jE(\mathrm{\Phi }_j).$$
(3)
As we have mentioned above, the entanglement of formation between a pair of qudits ranges from zero to $`\mathrm{log}_2d`$. Let us refer to the maximum value $`\mathrm{log}_2d`$ as the entanglement capacity of a pair of qudits.

For a pair of qubits, there is an explicit formula for the entanglement of formation of an arbitrary mixed state . It is given in terms of another measure of entanglement called the concurrence , which at this point has a standard definition only for qubits.***The concurrence of a pure state of two qubits is simply $`2\sqrt{det\rho _A}`$, where $`\rho _A`$ is the reduced density matrix of one of the qubits. The concurrence of a mixed state $`\rho `$ of two qubits is given by $`\mathrm{max}\{0,\lambda _1\lambda _2\lambda _3\lambda _4\}`$, where $`\lambda _1\lambda _2\lambda _3\lambda _4`$ are the square roots of the eigenvalues of $`\rho (\sigma _y\sigma _y)\rho ^{}(\sigma _y\sigma _y)`$, $`\rho ^{}`$ being the complex conjugate of $`\rho `$ in the standard basis and $`\sigma _y`$ being the usual Pauli matrix . We recall these formulas here for the sake of completeness but will not need them in the present paper. In terms of the concurrence $`C`$, which ranges from zero to one, the entanglement of formation of a pair of qubits is $`E_f(\rho )=(C(\rho ))`$, where the function $``$ is defined by

$$(C)=h\left[\frac{1}{2}\left(1+\sqrt{1C^2}\right)\right],$$
(4)
$`h`$ being the binary entropy function $`h(x)=x\mathrm{log}_2x(1x)\mathrm{log}_2(1x)`$. Note that $`(C)`$ is a monotonically increasing function, with $`(0)=0`$ and $`(1)=1`$. We will not be focusing particularly on qubits in this paper, but Eq. (4) will be useful both for summarizing previous work on the problem and, in a different context, for presenting our own results.

We now list the results that have been obtained so far regarding $`E_{max}(n,d)`$.

1. $`E_{max}(2,d)=\mathrm{log}_2d`$. This equation simply says that if there are only two particles, they can saturate their entanglement capacity; they do not have to share the entanglement with other particles.
2. $`E_{max}(3,2)=(2/3)=0.550`$. Dür et al.  obtained this result by proving that the optimal pairwise entanglement for a system of three qubits is achieved in the state $`(1/\sqrt{3})(|100+|010+|001)`$.
3. $`E_{max}(n,2)(2/n)`$. Koashi et al.  showed that for a system of $`n`$ qubits, if the state is such that the density matrix of each pair of particles is the same, then the maximum pairwise concurrence is $`2/n`$. It is conceivable (though it seems unlikely) that by removing the symmetry constraint one might be able to achieve a greater pairwise entanglement; therefore we write this result as an inequality rather than an equality.

In this paper we add two new items to the above list: (i) For $`n=d`$, that is, for a system of $`d`$ qudits, we find for each value of $`d`$ a specific state in which each pair of particles has exactly 1 “ebit” of entanglement between them. (For $`d=2`$, our state reduces to the singlet state of a pair of qubits.) This will show that $`E_{max}(d,d)`$ is at least 1 for all values of $`d`$. (ii) For $`n=3`$, that is, for a system of three particles, we add to the known result for qubits ($`d=2`$) and to our own result for qutrits ($`d=3`$ in item (i)) a third example with $`d=7`$. Our results for the three-particle case suggest that as $`d`$ increases, the particles can share not just more entanglement, but a greater fraction of their entanglement capacity.

A system of $`d`$ qudits

Before writing down our special state of $`d`$ qudits with arbitrary $`d`$, we illustrate our construction in the special case of three qutrits. Let the particles be called $`A`$, $`B`$ and $`C`$, and let the indices $`i`$, $`j`$ and $`k`$ label the elements of orthogonal bases for the three particles, each index taking the values 0, 1 and 2. Our special state for this system is

$$|\xi =\frac{1}{\sqrt{6}}\underset{i,j,k}{}ϵ_{ijk}|ijk,$$
(5)
where $`ϵ_{ijk}`$ is antisymmetric under interchange of any two indices and $`ϵ_{012}=1`$. This is the singlet state of three qutrits with respect to the group $`SU(3)`$; i.e., it is the unique three-qutrit state (up to an overall phase factor) that is invariant under arbitrary transformations of the form $`UUU`$ where $`USU(3)`$. The density matrix $`|\xi \xi |`$ is symmetric under interchange of any two particles, so that each pair of particles is equally entangled. To find the pairwise entanglement, we write down the reduced density matrix of any pair; for definiteness we choose the first two particles, $`A`$ and $`B`$:

$$\rho _{ij,i^{}j^{}}^{AB}=\frac{1}{6}\underset{k}{}ϵ_{ijk}ϵ_{i^{}j^{}k}=\frac{1}{6}(\delta _{ii^{}}\delta _{jj^{}}\delta _{ij^{}}\delta _{ji^{}}),$$
(6)
$`\delta `$ being the Kronecker delta. Alternatively, we can write $`\rho ^{AB}`$ without indices as

$$\rho ^{AB}=\frac{1}{6}(IF),$$
(7)
where $`I`$ is the identity operator and $`F`$ is the operator that interchanges particles $`A`$ and $`B`$: $`F=_{ij}|ijji|`$. The two-qutrit state $`\rho ^{AB}`$ is an example of a Werner state, that is, a state that is invariant under all transformations of the form $`UU`$ where $`U`$ is unitary. Werner states can be defined for any $`d\times d`$ system, and one can show  that in any dimension the Werner states are precisely those states that can be written as $`\rho =aI+bF`$, $`a`$ and $`b`$ being real numbers and $`F`$ being defined as above. Vollbrecht and Werner  have shown that the entanglement of formation of any Werner state is given by $`E_f(\rho )=(c(\rho ))`$, where $`c(\rho )=\text{Tr}\rho F`$ and $``$ is the function defined in Eq. (4). (When $`c(\rho )`$ is non-negative, it plays the role of a concurrence for Werner states.) In our case, $`c(\rho ^{AB})=1`$, so that the entanglement is $`E_f(\rho ^{AB})=(1)=1`$. Thus each pair of qutrits has exactly one ebit of entanglement. This value is, by the way, the maximum possible entanglement of any Werner state.

It is a simple matter to generalize the above construction to a system of $`d`$ qudits. In that case, we have $`d`$ indices $`i_1,i_2,\mathrm{},i_d`$, each taking values from 0 to $`d1`$. Our special state for this system is the $`SU(d)`$ singlet stateThis state has been used recently by Hillery and Bužek in a scheme designed to probe a quantum gate that realizes an unknown unitary transformation .

$$|\xi =\frac{1}{\sqrt{d!}}\underset{i_1\mathrm{}i_d}{}ϵ_{i_1\mathrm{}i_d}|i_1\mathrm{}i_d,$$
(8)
where $`ϵ_{i_1\mathrm{}i_d}`$ is completely antisymmetric and $`ϵ_{0,1,\mathrm{},d1}=1`$. One can show directly that the reduced density matrix of each pair of particles is again a Werner state:

$$\rho ^{AB}=\frac{1}{d(d1)}(IF),$$
(9)
and that the entanglement of formation of this state is one ebit. We thus conclude that $`E_{max}(d,d)1`$. We write an inequality here simply because our state $`|\xi `$ may not optimize the pairwise entanglement; one might be able to do better. However, having put some effort into looking for better states with $`d=3`$, we regard it as likely that our state is optimal in that case.

A three-particle system

It is interesting to compare our result for three qutrits with the previously studied example of three qubits . For a triple of qubits $`E_{max}`$ is 0.550, and we have just seen that for a triple of qutrits, $`E_{max}`$ is at least 1. However, a straightforward comparison of these numbers is not particularly illuminating, because qubits and qutrits have different entanglement capacities. We can perhaps make a fairer comparison by considering the ratio of $`E_{max}`$ to the relevant entanglement capacity. For qubits, this ratio is $`0.550/\mathrm{log}_22=0.550`$, whereas for qutrits it is $`1/\mathrm{log}_23=0.631`$. Thus by this measure, qutrits are better able to share entanglement than qubits: they can share a greater fraction of their entanglement capacity. It is interesting to ask whether this trend will continue for larger values of $`d`$. That is, will $`E_{max}(3,d)/\mathrm{log}_2d`$ continue to increase with increasing $`d`$?

To address this question, we consider one further case with three particles, namely, the case $`d=7`$. We choose the value 7 because it allows us to construct a reasonably simple and symmetric state that exhibits large pairwise entanglement. In fact we consider a one-parameter family of states, having the following form:

$$|\zeta =\frac{1}{\sqrt{7}}\underset{j=0}{\overset{6}{}}\left(a|j,j,j+b\underset{kQ}{}|j+k,j+2k,j+4k\right).$$
(10)
Here $`Q`$ is the set $`\{1,2,4\}`$, and all the arithmetic shown in the ket labels is mod 7, the basis states of each particle being labeled by the integers $`0,\mathrm{},6`$. We take $`a`$ and $`b`$ to be real and positive, with $`a^2+3b^2=1`$ to ensure normalization. Thus the state $`|\zeta `$ is completely specified once the value of $`a`$ is given.

We have chosen $`Q`$ to consist of the quadratic residues mod 7, that is, the elements of $`\{1,2,3,4,5,6\}`$ that can be written as $`x^2`$ mod 7 for some integer $`x`$. The properties of quadratic residues  tend to minimize the overlap, in each particle’s state space, between terms in Eq. (10) with different values of $`j`$. (For this it is important that 7 is a prime of the form $`4N1`$ with integral $`N`$.)

A particular symmetry of $`|\zeta `$ shows immediately that the pairs $`AB`$, $`BC`$, and $`CA`$ are all equally entangled. If we define a new summation index $`k^{}`$ by $`k=2k^{}`$ mod 7, then Eq. (10) becomes

$$|\zeta =\frac{1}{\sqrt{7}}\underset{j=0}{\overset{6}{}}\left(a|j,j,j+b\underset{k^{}Q}{}|j+2k^{},j+4k^{},j+k^{}\right),$$
(11)
where we have used the invariance of $`Q`$ under multiplication by 2 mod 7. But Eq. (11) differs from Eq. (10) in that the ket labels have been cyclically permuted. Thus $`|\zeta `$ is invariant under a cyclic permutation of the particles, and it follows that each pair is equally entangled.

To write down the density matrix of one of the pairs, say $`BC`$, it is helpful to re-express Eq. (10) in yet another form, changing the index $`j`$ in the $`jk`$-sum to $`j^{}=j+k`$ and then relabeling $`j^{}`$ as $`j`$:

$$|\zeta =\frac{1}{\sqrt{7}}\underset{j=0}{\overset{6}{}}\left(a|j,j,j+b\underset{kQ}{}|j,j+k,j+3k\right).$$
(12)
The density matrix of $`BC`$ is the trace of $`|\zeta \zeta |`$ over particle $`A`$, which we can write as

$$\rho _{BC}=\frac{1}{7}\underset{j=0}{\overset{6}{}}|s_js_j|,$$
(13)
where $`|s_j`$, defined by

$$|s_j=a|j,j+b\underset{kQ}{}|j+k,j+3k,$$
(14)
is the state of $`BC`$ associated with the state $`|j`$ of $`A`$.

In order to find the entanglement of formation $`E(\rho _{BC})`$, we need to consider pure-state decompositions of $`\rho _{BC}`$ and find their average entanglements. Now, any pure state $`|\beta `$ in such a decomposition must be a linear combination of the seven orthogonal states $`|s_j`$ that make up $`\rho _{BC}`$; that is, it must lie in the seven-dimensional subspace $``$ spanned by $`\{|s_j\}`$:

$$|\beta =\underset{j}{}\beta _j|s_j,$$
(15)
where $`_j|\beta _j|^2=1`$. The problem of finding $`E(\rho _{BC})`$ is simplified by two facts: (i) $`E(\rho _{BC})`$ cannot be smaller than the smallest entanglement of any $`|\beta `$; that is, $`E(\rho _{BC})\mathrm{min}_\beta E(\beta )`$. (ii) Given any state $`|\beta `$, one can generate an entire decomposition of $`\rho _{BC}`$ in which every element has the same entanglement as $`|\beta `$. (We prove this assertion in the following paragraph.) Together, these two facts imply that the entanglement of formation of $`\rho _{BC}`$ is equal to $`\mathrm{min}_\beta E(\beta )`$. Thus it is sufficient to find a single minimally entangled pure state in the subspace $``$ occupied by $`\rho _{BC}`$.

To generate a decomposition of $`\rho _{BC}`$ from a given state $`|\beta `$, we apply a set of local unitary transformations to $`|\beta `$; such transformations are guaranteed not to change the entanglement. We start by defining two basic single-particle transformations $`S`$ and $`T`$:

$$S|j=\omega |j;T|j=|j+1,$$
(16)
where $`\omega =e^{2\pi i/7}`$ and, as always, the addition in the ket label is mod 7. In terms of these basic operations, we define a pair of two-particle transformations $`U`$ and $`V`$:

$$U=S^5S^3;V=TT.$$
(17)
One can show that $`U|s_j=\omega ^j|s_j`$ and $`V|s_j=|s_{j+1}`$, from which it follows that

$`{\displaystyle \frac{1}{49}}{\displaystyle \underset{m=0}{\overset{6}{}}}{\displaystyle \underset{p=0}{\overset{6}{}}}V^pU^m|\beta \beta |U^mV^p`$ (18)
$`={\displaystyle \frac{1}{49}}{\displaystyle \underset{j,j^{}}{}}{\displaystyle \underset{m,p}{}}\omega ^{(jj^{})m}\beta _j\beta _j^{}^{}|s_{j+p}s_{j^{}+p}|`$ (19)
$`={\displaystyle \frac{1}{7}}{\displaystyle \underset{j}{}}|\beta _j|^2{\displaystyle \underset{p}{}}|s_{j+p}s_{j+p}|=\rho _{BC}.`$ (20)
We have thus produced the desired decomposition of $`\rho _{BC}`$.

It remains, then, to find the smallest possible value of $`E(\beta )`$. For the special case where $`a=b=1/2`$, each state $`|s_j`$ has exactly two bits of entanglement, but it happens that certain linear combinations of the states $`|s_j`$ have slightly smaller entanglement. Using numerical minimization, we find that for this case, $`\mathrm{min}E(\beta )=1.9933`$.

Of course we are free to choose the value of $`a`$ as we please, and it turns out that we maximize the entanglement of formation by choosing $`a=0.461`$, in which case $`b=0.512`$. For this value of $`a`$, we find numerically that the minimum $`E(\beta )`$ is 1.9944, obtained both for the simple case $`|\beta =|s_j`$ and for certain non-trivial linear combinations. \[One such combination has coefficients $`\beta _j`$ equal to $`(0.120,0.197,0.689,0.259,0.468,0.275,0.332)`$, and the others we have found are all related to this one by permutations and phase changes.\] We conclude, then, that for the state $`|\zeta `$ with $`a=0.461`$, the entanglement of formation between each pair of particles is 1.9944, and therefore $`E_{max}(3,7)1.9944`$.

This result gives us another data point as we consider the dependence of the ratio $`E_{max}(3,d)/\mathrm{log}_2d`$ on the dimension $`d`$. The following table summarizes what we know so far about the case $`n=3`$. (For $`d=3`$ and $`d=7`$, the values given are lower bounds.)

| $`d`$ | $`E_{max}^{(bound)}(3,d)`$ | $`E_{max}^{(bound)}(3,d)/\mathrm{log}_2d`$ |
| --- | --- | --- |
| 2 | 0.550 | 0.550 |
| 3 | 1.000 | 0.631 |
| 7 | 1.994 | 0.710 |

In the limit as $`d`$ goes to infinity, we wonder what value, if any, the ratio $`E_{max}(3,d)/\mathrm{log}_2d`$ approaches. It is conceivable that the limit is 1, but it is equally conceivable that it is some smaller constant. Either answer would be interesting. If the limit of $`E_{max}(n,d)/\mathrm{log}_2d`$ is 1 for all values of $`n`$, then one could reasonably say that entanglement can be shared freely in an infinite dimensional state space.

We note that although in this paper we have focused on the entanglement of formation, there exist other sound measures of entanglement, and it is surely a good idea, in trying to quantify the restrictions on the sharing of entanglement, to keep in mind alternatives such as the relative entropy of entanglement and the generalized concurrence of Rungta et al. . At the present stage of investigation, it is not clear which measure or measures will yield the most elegant quantitative expressions of the limitations on entanglement sharing.


text:
# Common Origin for Surface Reconstruction and the Formation of Chains of Metal Atoms

\[

## Abstract

During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index surfaces. Using mechanically controllable break junctions we show that all the 5$`d`$ metals that show similar reconstructions (Ir, Pt and Au) also form chains of atoms, while both properties are absent in the 4$`d`$ neighbor elements (Rh, Pd, Ag), indicating a common origin for these two phenomena. A competition between $`s`$ and $`d`$ bonding is proposed as an explanation.

\]

It has recently been discovered that nanowires of gold spontaneously evolve into chains of single atoms , which are surprisingly stable. They form metallic wires with a nearly ideal quantum value of the conductance, $`G2e^2/h`$, and are able to sustain enormous current densities. Various numerical calculations on these chains have been presented, both in regular and distorted configurations , but the question as to why these chains form specifically for Au, and, e.g., not for Cu or Ag, was not addressed . An understanding of the mechanism of the formation of these chains may help to improve our ability to control the fabrication process. This may lead to the formation of chains for different materials with interesting properties (magnetism, superconductivity) or of longer chains. Apart from a possible technical interest longer chains will also inspire new fundamental research as such atomic chains are the closest approximation to ideal one-dimensional metallic systems. These 1D systems are expected to undergo a Peierls distortion and ultimately Tomanaga-Luttinger Liquid effects  could appear.

In search for properties distinguishing Au from the other noble metals, that can be linked to the chain formation, we are particularly interested in surface effects, where the bonding between the atoms is modified by the reduced dimensions. Among the special features of Au that have been extensively studied are the reconstructions of the low-index surfaces. The (110) surface shows a missing-row reconstruction, where every second row of atoms on the surface is removed; the (001) surface has a quasi-hexagonal reconstruction, where the top layer of the sample contracts to form a hexagonal layer on top of the square structure of the bulk.

Since these surface reconstructions distinguish Au from Ag and Cu it is worth looking at the mechanism that has been put forward to explain them . In fact, the end-of-series 5$`d`$ elements Ir, Pt, and Au have similar surface reconstructions, which are absent in the related 4$`d`$ elements Rh, Pd and Ag, suggesting that the explanation for the reconstructions cannot lie in any particular detail of $`d`$ band electronic structure. There appears to be a growing consensus that a stronger bonding of low-coordination atoms of the 5d metals with respect to the 4d metals is a result of sd competition caused by relativistic effects in the electronic structure . From the numerical work that uses relativistic local-density-functional calculations to evaluate the various contributions to the atomic binding energies qualitatively the following picture emerges. The effective Bohr radius $`a_0=(4\pi ϵ_0)(\mathrm{}^2/Zme^2)`$ for 1$`s`$ electrons of the heavier (5th row) elements contracts due to the relativistic mass increase $`m=m_0/\sqrt{1(v/c)^2}`$. Higher $`s`$ shells also undergo a contraction, both because they have to be orthogonal against the lower ones and because they feel the same mass-velocity terms directly. As Takeuchi et al. explain  the contraction of the $`s`$ shell reduces its energy, increasing the $`s`$ occupation at the expense of the $`d`$ electrons. Since at the top of the $`d`$ band the states with anti-bonding character are partially depleted, the $`d`$ bond becomes stronger. While the $`d`$ electrons thus tend to compress the lattice the $`s`$ electrons exert an opposing Fermi pressure. At the surface, the spill-out of the $`s`$ electron cloud into the vacuum relieves some of the electron pressure, and allows a contraction of the inter-atomic distance and a strengthening of the bonds at the surfaces, giving rise to the observed reconstructions.

It is now natural to formulate the hypothesis that the consequences of these relativistic modifications in the metallic bonding will be even more pronounced for the one-dimensional chain structures. This suggests that we should look for possible chain formation in Pt and Ir, which have a reconstructed surface similar to Au, while we expect that Rh, Pd, and Ag, which do not reconstruct, should not show this tendency to chain formation.

For reliable results on surface effects it is essential to prepare a clean sample surface. This can be achieved very simply with the use of Mechanically Controllable Break Junctions (MCBJ) . Starting with a macroscopic wire, of purity better than 99.98 %, a notch is formed by incision with a surgical knife. For Rh and Ir due to the extreme hardness of the materials spark erosion was used to cut the notch. The samples are mounted inside a vacuum container and pumped overnight to a pressure below $`510^7`$ mbar. Then we cool to 4.2 K in order to attain a cryogenic vacuum. Two hours after cooling the cryostat, once drifts due to thermal gradients are reduced to a minimum, the sample wire is broken at the notch by bending of the substrate onto which it has been fixed. The clean, freshly exposed fracture surfaces are then brought back into contact by slightly relaxing the bending. With the use of a piezo element the bending can then be fine-tuned to adjust the contact to atomic size.

A thick copper finger provides thermal contact to the sample inside the container. Helium thermal-exchange gas is avoided since adsorbed helium severely modifies the work function of the material  and the latter is used to calibrate the displacement of the two electrodes with respect to each other . Surface corrugation and various surface orientations slightly modify the effective tunnel barrier, giving rise to a 10 % uncertainty in the calibration.

The contact is characterized by the conductance, measured with an accuracy of 1%, at a bias voltage of 10–25 mV. As the contact is slowly broken the conductance decreases in a step-wise fashion (Fig. 1), where the last step value before the junction goes into tunneling typically corresponds to a contact of a single atom. We will use the length of the conductance plateau at the level of the conductance of a single atom as a measure for the length of the atomic chain being formed.

The formation of chains of metal atoms in the junction can be analyzed by the technique developed in Ref.  for Au, which we briefly summarize. The distribution of the lengths of the last plateaus over a large number of contact-breaking cycles can be represented in a length-histogram (similar to the one for Pt in Fig. 2). As the conductance of a single atom of Au has been shown to be close to the fundamental unit of conductance $`1G_0=2e^2/h`$ , and since the conductance of the last plateaus is found very close to $`2e^2/h`$, the length of the plateau can be associated directly with the length of a chain of atoms. Strong support for this interpretation was found in the peaks of the length histogram. Their regular positions at multiples of 0.25 $`\pm `$ 0.03 nm  indicate that the average lengths at which the chain breaks comes in multiples of a length comparable to the atomic diameter (0.288 nm for bulk Au), and agrees with the numerical calculations for the interatomic spacing in stable atomic chains . Further arguments are given in Ref. . Conclusive evidence for the formation of chains was obtained from the images of high-resolution TEM , although the inter-atomic distances found here are usually bigger, between 0.3 and 0.4 nm.

We now describe the application of the same MCBJ technique for Pt, followed by a description of the other transition metals in this study. Fig. 1 shows an example of a conductance trace for Pt. It shows a gradual decrease of the conductance, interrupted by sudden jumps when the atomic structure rearranges, as seen for most metals, followed by a long-stretched plateau around a reproducible conductance value equal to that expected for a single atom, and then a sudden break of the contact into the tunnel regime. In contrast to Au, the last conductance plateau has a value well above 1 $`G_0`$, and it is much less smooth and constant than the ones for Au. This is expected from the electronic structure for Pt, where the $`sd`$ orbitals provide up to 5 channels in the last atom . The total conductance through these channels is strongly influenced by the local atomic configuration and the strain on the contact .

In order to determine experimentally the various possible conductance values for the last plateau we recorded a conductance histogram (Fig. 3). The histogram is similar to the one in Ref.  and the dominant peak in this histogram is attributed to the conductance for a contact of a single atom . Based on this observation we start counting the length of a conductance plateau as soon as the conductance drops below a value, $`G_{start}`$, situated at the high end of the conductance peak in Fig. 3, and we stop counting when it drops below a value, $`G_{stop}`$, at the low end of the peak. The two boundary values are illustrated in Fig. 3. The histogram accumulated in this fashion for the plateau lengths in Pt is shown in Fig. 2(top). It shows a similar regular peak structure as was found for Au. We emphasize that the shape of this histogram does not change significantly for different values of $`G_{start}`$ and $`G_{stop}`$. A similar histogram is found also for Ir . The plateau-length histograms give evidence that Pt and Ir, similar to Au, form chains of atoms at the last stages of contact breaking.

When we apply the same method to Pd, however, we obtain a strikingly different histogram, with a much shorter tail towards long last plateau lengths than for Pt, Fig. 2(bottom). Here only one peak is clearly observable, at a much shorter length, and in contrast to Pt there is a high probability for breaking the contact at very short lengths. Similar results have been obtained for Rh and Ag. Clearly, Rh, Pd and Ag, which do not show the mentioned surface reconstructions, also do not favor the formation of atomic chains.

In order to obtain an objective quantity that measures the tendency towards chain-configurations we define $`P_{1.5}`$ as the fraction of plateaus above 1.5 times the length of the first peak in the plateau-length histogram, as in Fig. 2. The values obtained are shown in Fig 4 for all 4$`d`$ and 5$`d`$ metals considered in this study. The 5$`d`$ metals clearly have a significantly larger fraction of long last plateaus. The lengths obtained for the 4$`d`$ metals are dominantly in the range of lenths of only a single atom. The clear distinction between 4$`d`$ and 5$`d`$ metals in Fig 4 is not very sensitive to the precise definition for the fraction $`P_{1.5}`$.

The results demonstrate a one-to-one correspondence between the metals showing the (110) missing-row and the (001) quasi-hexagonal reconstructions and those showing the formation of chains of atoms. This correlation only becomes meaningful when we can identify a common origin for the two properties. As for the reconstructions, the bonding in atomic chains will be influenced by a tilting of the balance between $`s`$ and $`d`$ electrons by relativistic effects. This difference in bonding becomes revealed when the Fermi pressure of the s electrons can be released by spill-out of the wave functions into the vacuum. As a result, there is a gain in energy from the stronger d bonds and a reduction of the inter-atomic distance. Clearly, the 1D chain geometry allows for an even larger s pressure release than at the surface. The effect of this can be recognized in the inter-atomic distances for the chains, obtained from the peak distances in the length histograms: 0.22$`\pm `$0.02 nm for Ir, 0.23$`\pm `$0.02 nm for Pt and 0.25$`\pm `$0.03 nm for Au are all smaller than the bulk values (0.271, 0.277 and 0.288 nm respectively). The important role of the d orbitals in the formations of Au atomic chains has recently been demonstrated by Häkkinen et al. using scalar-relativistic local density calculations .

New structures in Au nanowires for larger diameters have recently been observed in HR-TEM experiments, in the form of helical multi-shell nanowires . Numerical simulations for atomic-size metallic nanowires confirmed the stability of these structures for Au, but did not find them in Ag . This supports the idea that properties of metal surfaces are strongly related to the behavior of metallic nanowires. We propose that Pt and Ir are likely candidates to show similar weird wire helical structures  as found for Au. From surface science we learn that surface reconstructions can be induced for Rh, Pd and Ag by deposition of a low density of specific adsorbates, which modifies the balance between the $`s`$ and $`d`$ bonds in the metal. It would therefore be interesting to test whether the 4$`d`$ metals can also be induced to form chains under the influence of similar adsorbates. Experiments to verify this are in progress.

This work is part of the research program of de “Stichting FOM”, which is financially supported by NWO, and has been supported by a European Community Marie Curie Fellowship. We thank K.W. Jacobsen, S. Bahn, E. Tosatti and A.P. Sutton for informative discussions, and L.Y. Chen for assistance in the experiments.


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# Ground State Phase Transition in the 𝑆=1 Distorted Kagomé Heisenberg Antiferromagnets

## Abstract

The ground state phase transition in the distorted $`S=1`$ kagomé Heisenberg antiferromagnet (KHAF) is studied by means of the perturbational calculation and numerical exact diagonalization method. For strong $`\sqrt{3}\times \sqrt{3}`$ lattice distortion, the hexgonal singlet solid (HSS) ground state of the uniform KHAF is destroyed and new singlet state, large HSS (LHSS) state, which is globally different from the HSS state is realized. The quantum phase transition between these two singlet states is analogous to the Haldane-dimer transition in the $`S=1`$ antiferromagnetic Heisenberg chain. The presence of this transition supports the validity of the HSS picture of the ground state of the uniform $`S=1`$ KHAF.

The kagomé Heisenberg antiferromagnet (KHAF) has been extensively studied theoretically and experimentally because of the interest in the interplay of the strong quantum fluctuation and the highly frustrated nature of the lattice structure. So far, most of the attempts have been focused on the ground state and low lying excitations of the uniform KHAF. In both $`S=1/2`$ and $`S=1`$ cases, it is known that the ground state is a spin singlet state and the magnetic excitation has a finite energy gap. In the $`S=1/2`$ case, there are a number of singlet excitations below the first triplet excitation possiblly down to zero energy in the thermodynamic limit. On the other hand, the singlet excitations also have finite energy gaps in the $`S=1`$ case. The present author proposed the hexagonal singlet solid (HSS) picture for the ground state of $`S=1`$ KHAF which is analogous to the valence bond solid (VBS) picture of the ground state of the $`S=1`$ antiferromagnetic Heisenberg chains (AFHC). In both HSS and VBS pictures, the $`S=1`$ spins are decomposed into symmetrized pairs of two $`S=1/2`$ spins. In the HSS state, these $`S=1/2`$ spins form 6-spin singlet state around each hexagon, while in the VBS state, they form 2-spin singlet state on each bond.

As a real material, Wada and coworkers have investigated the magnetic behavior of $`m`$-MPYNN$``$BF4which can be regarded as the $`S=1`$ kagome antiferromagnet. Therefore, if the HSS picture of the ground state of $`S=1`$ KHAF is verified, this material is the first realistic example of the VBS-like state in 2-dimensional $`S=1`$ magnetic systems. In this context, it is quite important to check the validity of the HSS picture for the ground state of the $`S=1`$ KHAF from various points of view. In the present work, we check its validity by investigating the stability of the ground state against the lattice distortion which destroys the characteristic magnetic structure of the HSS state.

Considering the structure of the HSS state, this state is expected to be destroyed by the lattice distortion with $`\sqrt{3}\times \sqrt{3}`$ structure and the phase transition to a new ground state with different magnetic structure will take place for strong enough distortion. This implies that the HSS picture of the $`S=1`$ KHAF is verified if the presence of such phase transition is proven. Corresponding check is well established for $`S=1`$ AFHC, in which the VBS state is destabilized by strong dimerization and this observation elucidated that the Haldane phase is essentially different from the dimer phase in $`S=1`$ AFHC. Actually, we find a new ground state (large HSS state) for strongly distorted $`S=1`$ KHAF and a quantum phase transition between these two singlet ground states. The presence of this phase transition supports the validity of the HSS picture for the ground state of the uniform $`S=1`$ KHAF.

It should be also noted that the material $`m`$-MPYNN$``$BF4actually undergoes a structual transformation around 128K to the distorted phase with $`\sqrt{3}\times \sqrt{3}`$ structure. This is another motivation of the present study, although the strength of the distortion might not be strong enough to induce a ground state phase transition.

Let us consider the $`\sqrt{3}\times \sqrt{3}`$ distorted KHAF given by,

$``$ $`=`$ $`_\mathrm{A}+_\mathrm{B}+_\mathrm{C},`$ (1)
$`_\alpha `$ $`=`$ $`J_\alpha {\displaystyle \underset{<i,j>\alpha }{}}𝑺_i𝑺_j,`$ (2)
where $`𝑺_i`$ is the spin operator and $`_{<i,j>\alpha }`$ represent the summation over the bonds around the type-$`\alpha `$ $`(\alpha =\text{A, B}\text{or C})`$ hexgons, which are depicted in Fig. 1.

For $`J_\mathrm{A}>>J_\mathrm{B}=J_\mathrm{C}`$, the 6 spins around each A-hexgon approximately form a 6-spin singlet state. The number of remaining spins is $`N/3`$. These $`N/3`$ ’alive’ spins form again larger kagomé lattice as depicted by the open circles in Fig. 2. Even in the strong distortion limit, the signs of the effective interactions between ’alive’ spins are not obvious in general, because there are various paths which mediate the effective interaction. We therefore explicitly carry out the perturbation calculation up to the second order in $`J_\mathrm{B}`$ and $`J_\mathrm{C}`$ to obtain the effective Hamiltonian for the ’alive’ spins as,

$`_{\mathrm{eff}}`$ $`=`$ $`J_{\mathrm{nnB}}{\displaystyle \underset{<\mathrm{nnB}>}{}}𝑺_i𝑺_j`$ (3)
$`+`$ $`J_{\mathrm{nnC}}{\displaystyle \underset{<\mathrm{nnC}>}{}}𝑺_i𝑺_j`$ (4)
$`+`$ $`J_{\mathrm{nnn}}{\displaystyle \underset{<\mathrm{nnn}>}{}}𝑺_i𝑺_j`$ (5)
$`+`$ $`J_{\mathrm{nnnn}}{\displaystyle \underset{<\mathrm{nnnn}>}{}}𝑺_i𝑺_j,`$ (6)
where $`𝑺_i`$ is the spin operator and the summations $`{\displaystyle \underset{<\mathrm{nnB}>}{}}`$, $`{\displaystyle \underset{<\mathrm{nnC}>}{}}`$, $`{\displaystyle \underset{<\mathrm{nnn}>}{}}`$ and $`{\displaystyle \underset{<\mathrm{nnnn}>}{}}`$ are taken over the nearest neighbour pairs within B-hexagons, those within C hexagons, next nearest neighbour pairs and next next nearest neighbour pairs of ’alive’ sites, respectively, as depicted in Fig. 3.

Using the numerically obtained eigenvalues and eigenstates of the 6-spin hexagon cluster, the effective exchange couplings are calculated as,

$`J_{\mathrm{nnB}}`$ $`=`$ $`1.190573J_\mathrm{B}J_\mathrm{C}0.669519J_\mathrm{B}^20.519357J_\mathrm{C}^2,`$ (7)
$`J_{\mathrm{nnC}}`$ $`=`$ $`1.190573J_\mathrm{B}J_\mathrm{C}0.519357J_\mathrm{B}^20.669519J_\mathrm{C}^2,`$ (8)
$`J_{\mathrm{nnn}}`$ $`=`$ $`1.112947J_\mathrm{B}J_\mathrm{C}0.519357(J_\mathrm{B}^2+J_\mathrm{C}^2),`$ (9)
$`J_{\mathrm{nnnn}}`$ $`=`$ $`1.035321J_\mathrm{B}J_\mathrm{C}0.519357(J_\mathrm{B}^2+J_\mathrm{C}^2),`$ (10)
for $`S=1`$ up to the second order in $`J_\mathrm{B}`$ and $`J_\mathrm{C}`$. Here we have set $`J_\mathrm{A}=1`$.

For comparison, we have also calculated the case of $`S=1/2`$ as,

$`J_{\mathrm{nnB}}`$ $`=`$ $`0.388858J_\mathrm{B}J_\mathrm{C}0.251948J_\mathrm{B}^20.146518J_\mathrm{C}^2,`$ (11)
$`J_{\mathrm{nnC}}`$ $`=`$ $`0.388858J_\mathrm{B}J_\mathrm{C}0.146518J_\mathrm{B}^20.251948J_\mathrm{C}^2,`$ (12)
$`J_{\mathrm{nnn}}`$ $`=`$ $`0.350555J_\mathrm{B}J_\mathrm{C}0.146518(J_\mathrm{B}^2+J_\mathrm{C}^2),`$ (13)
$`J_{\mathrm{nnnn}}`$ $`=`$ $`0.312253J_\mathrm{B}J_\mathrm{C}0.146518(J_\mathrm{B}^2+J_\mathrm{C}^2).`$ (14)
If we set $`J_\mathrm{A}=1`$ and $`J_\mathrm{B}=J_\mathrm{C}=\alpha `$, we have $`J_{\mathrm{nnB}}=J_{\mathrm{nnC}}=0.009608\alpha ^2`$, $`J_{\mathrm{nnn}}=0.057519\alpha ^2`$, $`J_{\mathrm{nnnn}}=0.019216\alpha ^2`$ for $`S=1/2`$ and $`J_{\mathrm{nnB}}=J_{\mathrm{nnC}}=0.001697\alpha ^2`$, $`J_{\mathrm{nnn}}=0.074233\alpha ^2`$, $`J_{\mathrm{nnnn}}=0.003394\alpha ^2`$ for $`S=1`$. In this case, the strongest effective interaction is the next nearest neighbour interaction. If we neglect other interactions, the whole lattice of ’alive’ spins are decomposed into three equivalent sublattices of kagomé type which are depicted by thick solid lines, thick dotted lines and thick broken lines in Fig. 2. Therefore the ground state is expected to be the spin singlet state for $`\alpha <<1`$. For $`S=1`$, this state is the HSS state on large hexagons which are three times larger than the original kagomé lattice if the HSS picture is vaild for the uniform $`S=1`$ KHAF. We will call this state as ’large hexagonal singlet solid’ (LHSS) state. It should be noted in this state that the $`S=1`$ spins around the A-hexagons are not decomposed into two $`S=1/2`$ spins but they participate the six spin singlet state as a whole. In this sense, this state is an analog of the dimer phase of the $`S=1`$ dimerized AFHC in which all $`S=1`$ spins are not decomposed into $`S=1/2`$ spins but paired into local singlet state as a whole. In contrast to the latter, however, the ’alive’ spins in the LHSS state are again decomposed into two $`S=1/2`$ spins and form 6-spin singlet state on enlarged sublattices. Thus the structure of the LHSS state is globally different from that of the HSS state of the undistorted kagomé lattice. Therefore, we may expect a ground state phase transition at a critical value of $`\alpha `$ from the HSS state to the LHSS state.

To confirm the presence of phase transition between the HSS and LHSS states for $`J_\mathrm{B}=J_\mathrm{C}=\alpha J_\mathrm{A}`$, the numerical diagonalization calculation is carried out for finite size clusters. The clusters used for the calculation are shown in Fig. 4. The singlet-triplet gaps are plotted in Fig. 5(a) against $`\alpha `$ for $`N=18,S=1`$. It is evident that the gap has a minimum around $`\alpha 0.5`$ which is indicative of the phase transition in the thermodynamic limit. On the other hand, the physical picture of the ground state of the $`S=1/2`$ KHAF is still unclear. In this case, the singlet triplet gap is a monotonous function of $`\alpha `$ for $`S=1/2`$ as shown in Fig. 5(b) for $`N=18`$ and 27 suggesting the absence of phase transition. Therefore, the singlet ground state of strongly distorted $`S=1/2`$ KHAF with $`J_\mathrm{B}=J_\mathrm{C}`$ is continuously connected with the ground state of the uniform $`S=1/2`$ KHAF. The presence of the HSS-LHSS phase transition for the $`S=1`$ case and its absence for the $`S=1/2`$ case support the validity of the HSS picture for the ground state of undistorted $`S=1`$ KHAF.

In general, the expressions of the effective coupling constants (10) and (14) show that there is a strong competition between the contributions from different interaction paths. Therefore, we may expect a rich variety of ground state phases for the distorted KHAF. For example, if we set $`J_\mathrm{A}=1`$, $`J_\mathrm{B}=\alpha `$ and $`J_\mathrm{C}=0`$, we have $`J_{\mathrm{nnB}}=0.251948\alpha ^2`$, $`J_{\mathrm{nnC}}=0.146518\alpha ^2`$, $`J_{\mathrm{nnn}}=0.146518\alpha ^2`$ and $`J_{\mathrm{nnnn}}=0.146518\alpha `$ for $`S=1/2`$ and $`J_{\mathrm{nnB}}=0.669519\alpha ^2`$, $`J_{\mathrm{nnC}}=0.519357\alpha ^2`$, $`J_{\mathrm{nnn}}=0.519357\alpha ^2`$ and $`J_{\mathrm{nnnn}}=0.519357\alpha ^2`$. Therefore all effective bonds are ferromagnetic and the ground state is ferrimagnetic with 1/3 of full magnetization. It is numerically verified that the ground state is always the ferrimagnetic state with the same value of magnetization for $`J_\mathrm{A}=1,J_\mathrm{B}=\alpha `$ and $`J_\mathrm{C}=0`$ with $`0<\alpha <1`$ by exact diagonalization for clusters with $`N=18`$. The determination of the ground state phase diagram in whole parameter plane is an interesting issue although it requires a huge computational effort.

In summary, we have found that the ground state of KHAF remains singlet even in the strong distortion limit in the case $`J_\mathrm{A}>J_\mathrm{B}=J_\mathrm{C}`$. For $`S=1`$ KHAF, this singlet ground state is the LHSS state which is globally different from the HSS ground state of the undistorted $`S=1`$ KHAF. The HSS-LHSS phase transition is shown to take place at an intermediate value of distortion. This transition corresponds to the Haldane-dimer phase transition in the $`S=1`$ AFHC. The presence of this phase transition supports the validity of the HSS picture for the undistorted $`S=1`$ KHAF which is analogous to the VBS picture of the Haldane phase.

In this paper, we have discussed the ground state phase transition in detail only for the case $`J_\mathrm{A}>J_\mathrm{B}=J_\mathrm{C}`$, because this is the simplest case in which the ground state remains singlet even in the strong distortion limit. In general, there remains the possibility of many other kinds of ground states. The detailed analysis of the ground state phase diagram of this model in the whole parameter plane will be reported elsewhere.

The numerical calculation is performed using the HITAC SR8000 at the Supercomputer Center, Institute for Solid State Physics, the University of Tokyo and the HITAC SR8000 at the Information Processing Center, Saitama University. The numerical diagonalization program is based on the TITPACK ver.2 coded by H. Nishimori and KOBEPACK/1 coded by T. Tonegawa, M. Kaburagi and T. Nishino. This work is supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Science, Sports and Culture.