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# Quantum phase transition in the Frenkel-Kontorova chain: from pinned instanton glass to sliding phonon gas

## I introduction

The Frenkel-Kontorova (FK) model FK38  describes a one-dimensional chain of atoms/particles with harmonic couplings placed in a periodic potential. This model was introduced more than sixty years ago with the aim to study crystal dislocations FK38 ; Naba67 . It was also successfully applied later to the description of commensurate-incommensurate phase transitions VPaAT84 , epitaxial monolayers on the crystal surface SY71 , ionic conductors and glassy materials Piet81 ; Au78 ; Au83a  and, more recently, to charge-density waves Flor96  and dry friction Brau97 ; Cons00 . Despite the fact that the relevant phenomena are at the atomic scale, all these works are based essentially on the classical approach. The first study of quantum effects was done twelve years ago Borg89 ; Borg90 ; Borg89d  with the attempt to understand the highly nontrivial quantum ground state of the Frenkel-Kontorova model in the regime when the classical ground state is characterized by the fractal “devil staircase” Au78 . These studies were extended in Berm94 ; Berm97  and later the quantum dynamics at different values of quantum parameter $`\mathrm{}`$ was studied in Hu98 ; Hu99 ; Hu01 ; Hu01r ; Ho01 .

The physical properties even of the classical FK model are very rich and nontrivial. In 1978 Aubry discovered Au78  a new type of ground state which has fractal properties known as “devil’s staircase”. In fact, the equilibrium positions of atoms in the FK chain are described Au78  by the well known Chirikov standard map Chir79 , which describes generic properties of chaotic Hamiltonian dynamics. The density of particles in the equilibrium state determines the rotation number of the invariant curves of the map, while the amplitude of the periodic potential in the FK model gives the value of the dimensionless parameter $`K`$. According to the known properties of the map, it follows that there exist two phases of the chain, the “sliding” phase and the “pinned” phase. Indeed at $`K<K_c`$ the Kolmogorov-Arnold-Moser (KAM) curves are smooth and the chain can easily slide along the potential. This implies the existence of a zero phonon mode. In contrast, at $`K>K_c`$ the KAM curves are destroyed and replaced by an invariant Cantor set which is called cantorus Au78 ; Perc79 ; Au83b ; Au83c ; Mac84 . In this “pinned” phase the chain cannot slide being kept by a finite Peierls-Nabarro barrier and the phonon spectrum is separated from zero by a finite gap. In this paper we consider only the gaped/pinned phase with $`K>K_c`$.

It is important to stress that in the pinned phase, besides the equilibrium state of minimal energy, there exists a lot of other *equilibrium* configurations, corresponding to *local* minima of the potential with energies very close to the minimal energy, i.e. the energy of the ground state Sch84 ; Sch85 ; Zhir01a . The total amount of these states (configurational excitations) grows exponentially both with the length $`L`$ of the chain, as well as with the parameter $`K`$ Zhir01a . Moreover, a great number of them is practically degenerate since their energy separation from the ground state is exponentially small.

In the classical limit all these configurational excitations are stable, while in the quantum case they become metastable due to tunneling between different exponentially degenerate minima of the potential. As a result one may expect that the true eigenstates of the Hamiltonian, including the ground state, are built as superpositions of classical configurational states. Such a nontrivial structure of the quantum ground state of the chain has a profound analogy with the famous vacuum of Quantum Chromodynamics (QCD) Shur98  in which tunneling transitions between different, practically degenerate, states are known as “instantons”. This analogy between the two problems is very useful and implies that many of the methods developed in lattice QCD studies may be applicable to quantum FK model.

Dynamical low energy excitations in the classical FK chain consist only of phonon modes describing small vibrations around a classical minimum of the chain potential energy. In the quasiclassical regime, where the effective dimensionless Planck constant $`\mathrm{}`$ is very small, the quantization of the FK chain can be reduced to a quantization of phonon modes only. Indeed the time of tunneling between different minima of the potential energy is exponentially large, compared to periods of the vibrations, and the phonon modes are decoupled from the tunneling modes (instantons). This reminds the situation in the QCD Shur98  where the quasiclassical regime for instantons appears at small distances on which instantons are also decoupled from other excitations like quarks and gluons.

In this regime the tunneling transitions are very slow, instantons are local and frozen in space. Due to exponential degeneracy of chain configurations the model reveals a glass-like structure of instantons randomly distributed along the chain. We will call this phase the “instanton glass”.

One may expect that the phase structure changes significantly with the increase of $`\mathrm{}`$ when the tunneling time $`t\mathrm{exp}(S_{in}/\mathrm{})`$ ($`S_{in}`$ is the instanton action) becomes comparable to the inverse frequency of phonons. In this case phonon and instanton excitations can strongly influence each other due to anharmonicity of the periodical potential. This may lead to quantum melting of the instanton glass phase and transition to another phase which appears above some critical value $`\mathrm{}>\mathrm{}_c`$.

The existence of another quantum phase can be argued in the following way. At sufficiently large $`\mathrm{}\mathrm{}_c`$ the kinetic energy of quantum particle $`E_k\mathrm{}^2/2m(\mathrm{\Delta }x)^2`$ starts to exceed the height $`U`$ of the periodic potential in which the chain is placed (here $`\mathrm{\Delta }x`$ is the mean particle separation in the chain which is comparable with the period of the potential, $`m`$ is the particle mass). The condition $`E_kU`$ gives $`\mathrm{}_c\mathrm{\Delta }x\sqrt{mU}`$. As a result, for $`\mathrm{}>\mathrm{}_c`$ the chain turns from the *pinned* to the *sliding* phase. In this regime tunneling is replaced by direct propagation above the barrier. Hence, the instanton-like motion is replaced by phonon-like motion corresponding to a new phase with gapless phonon excitations. This regime can be considered as sliding quantum phase similar to classical sliding regime at $`K<K_c`$ Au83b ; Au83c . Qualitative different types of the behavior of quantum FK model at small and large $`\mathrm{}`$ values were already seen in the first numerical studies Borg89 ; Borg90 . In summary, at $`\mathrm{}=\mathrm{}_c`$ one may expect a *quantum phase transition*, with qualitative rearrangement of the spectrum of elementary quasiparticle excitations.

In this work, devoted to a comprehensive numerical study of the transition we have just outlined, we present a complete picture of low energy excitations in the quantum FK chain. We also find that this transition is highly nontrivial and the model reveals a non-analytical behavior which can partially explain the failure of simple analytical approaches developed in Berm94 ; Hu98 ; Hu99 ; Ho01 . It should be stressed also that our results have relevance to a wider class of quantum systems, like e.g. quantum spin glass or other disordered systems with interactions. Indeed, the existence of highly degenerate classically stable configurations is a general property of such systems.

The paper is organized as follows. In Section II we outline the model, its quantum features and the main points of our numerical approach. In Section III we study elementary excitations of the chain at different values of $`\mathrm{}`$ and show that there exists a structural rearrangement of the excitation spectrum at certain $`\mathrm{}=\mathrm{}_c`$. A detailed analysis of this rearrangement, given in Section IV, indicates that we have a quantum phase transition. Our results are summarized in Section V.

## II The quantum Frenkel-Kontorova model

### II.1 Definitions and outline of quantum features

The model describes a one-dimensional chain of particles with harmonic couplings placed in a periodic potential. The Hamiltonian reads:

$$H=\underset{i=0}{\overset{s}{}}\left[\frac{P_i^2}{2m}+\alpha \frac{(x_ix_{i1})^2}{2}\beta \mathrm{cos}(x_i/d)\right]$$
(1)
where $`s`$ is the number of particles, $`P_i`$ and $`x_i`$ are their momenta and coordinates, and in the quantum case $`P_i=i\mathrm{}/x_i`$. In this paper we use units $`m=d=\alpha =1`$, that correspond to dimensionless Hamiltonian (see for details e.g. Borg89 ; Borg90 ; Berm94 ):

$$H=\underset{i=0}{\overset{s}{}}\left[\frac{P_i^2}{2}+\frac{(x_ix_{i1})^2}{2}K\mathrm{cos}(x_i)\right]$$
(2)
with a dimensionless parameter $`K=\beta /\alpha d^2`$ and the dimensionless Planck constant $`\mathrm{}`$ is measured in units of $`d^2\sqrt{m\alpha }`$. In this way, $`K`$ is the chaos parameter in the Chirikov standard map Chir79 ; Au83b . We use the standard boundary conditions

$$x_0=0,x_s=L,$$
(3)
where the chain length $`L=2\pi r`$ consists of $`r`$ periods/wells of the external field. We analyze the standard case of golden mean ratio corresponding to $`r/s(\sqrt{5}1)/2`$ (see, Borg89 ; Borg90 ; Zhir01a ). The potential energy of the chain

$$U(\{x\})=\underset{i=0}{\overset{s}{}}\left[\frac{(x_ix_{i1})^2}{2}K\mathrm{cos}(x_i)\right]$$
(4)
has a large number of minima, corresponding to different possible distributions of particles among the wells. The classical ground state (absolute minimum of the potential energy) is characterized by some special ordering discovered by Aubry Au78 ; Au83b ; Au83c . In addition, there are also local minima, known as “configurational excitation” statesBe80 . Many of them have exponentially small energy separations from the energy of the classical ground state Zhir01a . In the classical case all these states are well defined (distinguishable) and absolutely stable.

In contrast, in the *quantum* world these states are *metastable* due to quantum tunneling. Since they are practically degenerate with the classical ground state the actual *quantum* ground state is built by *many* of them. The admixture of metastable classical configurations in the quantum ground state was first discussed in Berm94 ; Berm97 . Let us summarize below the most important aspects of the quantum ground state, related to the tunneling between these configurations.

In the quasiclassical region, the transition amplitudes between different metastable configurations are exponentially small. Hence, the ground state wave function is (with exponential accuracy) a sum of *non*-overlapping parts, each referring to a particular classical configuration. Any average over the quantum ground state is (within the same accuracy) a weighted sum of averages over relevant classical configurations. Note that in this limit the main contribution to quantum motion comes from phonons which characterize small vibrations around a classical equilibrium configuration. In fact, the phonon spectrum is only weakly sensitive to the choice of specific configuration PhonFK  and the influence of tunneling processes on the global (thermodynamical) properties of the chain is expected to be small. In particular, the phonon spectrum is still characterized by a phonon gap similar to the classical case. In this regime the tunneling transitions between metastable configurations are very slow comparing to phonon frequencies and can be considered as well separated instantons.

At higher values of $`\mathrm{}`$ the tunneling rate increases and becomes comparable with the frequency of phonons. In this regime phonon oscillations are large and essentially anharmonic and therefore the known analytical approaches Berm94 ; Hu98 ; Hu01r ; Ho01  based on the gauss-like wave function profile are not quite adequate. Instead, interactions between instantons and phonons come into play here. As it will be shown later, this leads to a new sliding phase appearing at $`\mathrm{}>\mathrm{}_c`$.

In fact, the first effects of quantum tunneling between classical configurations were already seen in the numerical studies Borg90  (see Fig.4b). However, they were not attentively analyzed and the mixture of classical metastable configurations induced by quantum tunneling was not discussed. Certainly, tunneling processes affect significantly the average positions of particles at large time scales. Therefore the quantities based on mean expectation values of particle positions are not adequate even in the deep quasiclassical regime. Hence the basic concepts of classical treatment, like hull Au78 ; Au83b  and g-functions Borg89 ; Borg90 , are also not adequate in this quantum regime. The point is that in the case of particle tunneling between two classical equilibrium positions the expectation value does not correspond to any *probable* (in the classical sense) particle position. This is evident from the analogy with the two-well potential problem, where the mean expectation value of a particle position coincides with the *top* of the barrier.

### II.2 Path integral and numerical simulations

Tunneling effects are best understood in the Feynman path integral formulation of quantum mechanicsPoly77 . In particular, the transformation to “Euclidean” time variable $`\tau `$: $`t=i\tau `$ makes the tunneling transition, or *instanton,* local in time $`\tau `$. In the quasiclassical regime the tunneling probability is very small and therefore the mean separation between instantons is large compared to their size. This allows to use the approximation of dilute instanton gas Poly77 .

Feynman path formulation in the “Eucleudean” time allows direct numerical simulations of quantum systems with probabilistic treatment Creu81  of the path integral:

$$Z=Dx[\tau ]\mathrm{exp}(\frac{1}{\mathrm{}}S[x(\tau )]),$$
(5)
where the “Eucledian” action

$$S[x(\tau )]=_0^{\tau _0}𝑑\tau \underset{i}{}\left(\frac{\dot{x}_i^2}{2}+\frac{(x_ix_{i1})^2}{2}K\mathrm{cos}(x_i)\right)$$
(6)
has the same form as a total energy of a chain of particles in the usual real time variable, integrated over some time interval $`[0,\tau _0]`$. This is equivalent to the consideration of the quantum system at some finite temperatureCreu81

$$T=\mathrm{}/\tau _0$$
(7)
We assume periodic boundary conditions in the *time* direction, which correspond to a path closed on a torus

$$x_i(\tau _0)=x_i(0),i=1,\mathrm{},s1,$$
(8)
and integrate over the initial conditions $`x_i(0)`$ in order to restore homogeneity of paths along the time torus. This allows to improve the statistics in data measurements by averaging the data along the torus.

The numerical simulation of the path integral (5) needs discretization of the time variable $`\tau _n=\mathrm{\Delta }\tau n`$, $`n=1,\mathrm{},N`$ by splitting the time interval $`\tau _0`$ into $`N`$ steps of size $`\mathrm{\Delta }\tau =\tau _0/N`$. As a result the original time-continuous model (2) turns into a 2-dimensional lattice model with the action

$`S`$ $`=`$ $`{\displaystyle \underset{n=0}{\overset{N}{}}}{\displaystyle \underset{i=1}{\overset{s}{}}}[{\displaystyle \frac{(x_{i,n+1}x_{i,n})^2}{2\mathrm{\Delta }\tau }}+`$ (9)
$`+\mathrm{\Delta }\tau {\displaystyle \frac{(x_{i+1,n}x_{i,n})^2}{2}}\mathrm{\Delta }\tau K\mathrm{cos}x_{i,n}].`$
The time step $`\mathrm{\Delta }\tau `$ should be chosen small enough to approach the continuous limit of the original model (2). This leads to the following requirements. At any time step $`\mathrm{\Delta }\tau `$ the path variable $`x_i`$ jumps by a random shift $`\mathrm{\Delta }x_i\sqrt{\mathrm{}\mathrm{\Delta }\tau }`$. The first obvious requirement is that the shift $`\mathrm{\Delta }x_i`$ should be small compared to the spatial scale of the potential energy variation. Another requirement comes from the standard derivation of the path integral Creu81 ; Shur84 : the potential energy terms should be small compared to the kinetic energy:

$$\mathrm{\Delta }\tau \left(\frac{(x_{i+1,n}x_{i,n})^2}{2}K\mathrm{cos}x_{i,n}\right)\frac{(x_{i,n+1}x_{i,n})^2}{2\mathrm{\Delta }\tau }.$$
(10)
The latter condition makes our lattice *anisotropic* with respect to spatial/time directions. In spite of the common belief cQFT97  on the equivalence between quantum 1-dimensional chains and classical 2-dimensional statistical (e.g. XY) models, the above discussion shows that some particular care has to be taken.

An accurate treatment of particle tunneling between two wells in the chain requires some modifications of the action (9). For a finite (not very small!) time step $`\mathrm{\Delta }\tau `$, there exists a probability for a particle to jump over the potential barrier in *one* time stepShur84 . The corresponding path contribution to the action will be strongly underestimated by eq.(9) and, respectively, the probability of tunneling will be too high. To cure this problem we use in our simulation an improved Shur84  version of action (9), with the potential energy term $`\mathrm{\Delta }\tau U(x_n)`$ replaced by the integral $`\mathrm{\Delta }\tau _{x_n}^{x_{n+1}}U(x)𝑑x/(x_{n+1}x_n)`$ along a straight line that links subsequent (in time) points $`(x_n,x_{n+1})`$ of the particle path. This significantly improves the accuracy of numerical simulations.

For simulations of path ensembles we use the standard Metropolis algorithm Metr53 . Each iteration looks as follows: at any fixed time slice at number $`n`$ we update sequentially the particles coordinates $`x_{i,n}`$, $`i=1,\mathrm{},s`$; then we go to the next time slice: $`nn+1,`$ and so on.

The system has two principal characteristic relaxation time scales that are originated by different underlying processes. Basically one can estimate the number of iterations as $`N_{it}1/\omega ^{(min)}\mathrm{\Delta }\tau `$, where $`\omega ^{(min)}`$ is the lowest frequency relevant to the process and $`\mathrm{\Delta }\tau `$ is time discretization step. The shortest scale is related to the path relaxation with respect to main phonon modes, and is typically of the order of a few tens of iterations in the quasiclassical regime, where phonons have a gap of order unity. Another time scale is much larger and is determined by the smallest frequency related to either the tunneling rate between different classical configurations, or to the lowest phonon frequency available in the system for $`\mathrm{}\mathrm{}_c`$.

For the initial state we choose the Aubry classical ground state. Then, applying iterations, we generate a path ensemble. To be sure that the system does actually relax to statistical equilibrium with respect to the slowest processes described above, we control the mean number of particle path crosses a top of the potential barrier and we discard all configurations in the ensemble until this quantity stabilizes. All computations are done for the chaos parameter $`K=5`$. The required number of iterations to reach relaxation is very sensitive to the value of quantum parameter $`\mathrm{}`$: for example at $`\mathrm{}=3`$ this number is $`N_{it}(2÷4)10^2`$ , while at $`\mathrm{}=1`$ it is of the order of $`10^{5÷6}`$. This explains why in the first studies Borg89 ; Borg90  done at $`N_{it}10^4`$ many details at $`\mathrm{}2`$ were not seen. We study chains with up to 233 particles.

## III elementary excitations

The most important information about the quantum system is contained in its spectrum of low-lying elementary excitations. Being the net manifestation of system internal structure it reflects any structural transition which can occur in the system, and it provides a complete description of low-temperature thermodynamic and kinetic properties. We extract this spectrum using a novel approach based on the analysis of Fourier spectrum of Feynman paths. This approach provides a most direct way to see and resolve different excitations in the system. Then we compare our method with the more traditional one, based on the study of time correlation functions. This comparison provides a self-consistency check and demonstrates the advantages of our method.

### III.1 Spectral properties of Feynman paths

In classical nonlinear dynamics, the Fourier analysis of trajectories plays a key role in understanding of periodic motion of complex systems. In a similar way, the spectral characteristics of Feynman paths are closely related to the properties of elementary excitations in quantum systems. We start our studies from the quasiclassical limit $`\mathrm{}0`$, where this relation is exact, and extend them to higher values of $`\mathrm{}`$.

Let us consider the Fourier image of the path variable $`x_i(\tau )`$:

$$a_i(\omega _m)=\frac{1}{\sqrt{\tau _0}}_0^{\tau _0}𝑑\tau x_i(\tau )\mathrm{exp}(i\omega _m\tau )$$
(11)
where $`\omega _m=m\varpi `$, $`\varpi 2\pi /\tau _0`$, and $`\mathrm{}<m<\mathrm{}`$. The path variable $`x_i(\tau )`$ is real, therefore $`a_i(\omega _m)=(a_i(\omega _m))^{}`$. To get insight into the physical content of this quantity let us consider the quasiclassical regime $`\mathrm{}1`$. Then, for small variations $`x_i(\tau )=\overline{x}_i+\delta x_i(\tau )`$ around the classical static trajectory $`\{\overline{x}_i\}`$, one can expand the action (6) up to second order terms in $`\delta x_i(\tau )`$. Next, using the spectral expansion for $`\delta x_i(\tau )`$ and performing the integration over $`\tau `$, one gets:

$`S`$ $`=`$ $`S_0[\overline{x}]+`$ (12)
$`+`$ $`{\displaystyle \underset{m}{}}{\displaystyle \underset{i,k}{}}{\displaystyle \frac{1}{2}}(\omega _m^2\delta _{ik}\mathrm{\Omega }_{ik}^2)a_i(\omega _m)a_k(\omega _m)`$
$`\mathrm{\Omega }_{ik}^2`$ $`=`$ $`\delta _{ik}\left(2+K\mathrm{cos}(x_i)\right)\delta _{i,k1}\delta _{i1,k}`$ (13)
Now, by the transformation to normal modes $`A^{(l)}(\omega _m)=_iV_i^{(l)}a_i(\omega _m)`$, where eigenvectors $`V_i^{(l)}`$ satisfy the equation $`\mathrm{\Omega }_{ik}^2V_k^{(l)}=\nu _l^2V_i^{(l)}`$ one gets the standard representation of the action as a sum of independent phonon modes:

$$S=S_0[\overline{x}]+\underset{m}{}\underset{l}{}\frac{1}{2}(\omega _m^2+\nu _l^2)\left|A^{(l)}(\omega _m)\right|^2$$
(14)
Finally, the path integral (5) turns into a product of ordinary integrals

$`Z`$ $`=`$ $`{\displaystyle }{\displaystyle \underset{l=1}{\overset{s1}{}}}dA^{(l)}(0)\mathrm{exp}(\nu _l^2|A^{(l)}(0)|^2/2\mathrm{})\times `$
$`{\displaystyle \underset{m=1}{\overset{\mathrm{}}{}}}d\text{Re}A^{(l)}(\omega _m)d\text{Im}A^{(l)}(\omega _m)\times `$
$`\mathrm{exp}\left((\omega _m^2+\nu _l^2)\left|A^{(l)}(\omega _m)\right|^2/\mathrm{}\right),`$
and one arrives to the well known result for the correlator of free phonon modes:

$$A^{(l)}(\omega _m)A^{(l)}(\omega _m^{})=\frac{\mathrm{}\delta _{mm^{}}}{(\omega _m^2+\nu _l^2)}.$$
(15)
We note that this result is obtained from Eq.(6) where the action is *continuous* in time variable. In the discretized version (9) the number of harmonics is finite: $`\left|m\right|=0,1,\mathrm{},M`$, where $`M=\tau _0/2\mathrm{\Delta }\tau `$. It can be shown that the only modification induced by discretization is the replacement in (15): $`\omega _m\stackrel{~}{\omega }_m=(2\omega _M/\pi )\mathrm{sin}(\pi \omega _m/2\omega _M)`$, $`\omega _MM\varpi `$. As a result, the spectral function for phonons is given by

$$F^{(l)}(\stackrel{~}{\omega }_m)\left|A^{(l)}(\omega _m)\right|^2=\frac{\mathrm{}}{(\stackrel{~}{\omega }_m^2+\nu _l^2)}.$$
(16)
Hereafter, instead of $`\omega _m`$ we assume its discretized version $`\stackrel{~}{\omega }_m`$, and in the following the tilde will be omitted.

The expression (15) is the well known Wick rotated Green function (in the frequency representation) for a single free particle in the phonon field theory, which has in our case one spatial dimension.

In the quasiclassical regime the amplitudes of phonon oscillations are small and the interactions between phonons due to anharmonicity of the Hamiltonian (2) are negligible. At higher $`\mathrm{}`$, the amplitudes of phonon vibrations grow as $`\mathrm{}^{1/2}`$ and their interactions become more important. In general, interactions can essentially modify the Green function (15) for phonon excitations. This actually happens for $`\mathrm{}>\mathrm{}_c`$ where the spectrum of excitations is significantly changed. However, one may expect that the spectral function of elementary excitation remains of the same form

$$F^{(l)}(\omega _m)=f\frac{\mathrm{}}{(\omega _m^2+\nu _l^2)},$$
(17)
which differs from (15) by the renormalized frequency value $`\nu _l`$ and by an overall renormalization factor $`f`$, in analogy with the Green function behavior in renormalizable quantum field theories (see, e.g. Shur98 ). In fact, this idea is well supported by numerical data.

An extended elementary excitation involves all particles in the chain. In turn, the Fourier harmonics of any particle coordinate in the chain are a sum of contributions of many elementary excitations

$$\left|a_i(\omega _m)\right|^2=\underset{j}{}f_i^{(j)}\frac{\mathrm{}}{(\omega _m^2+\nu _j^2)},$$
(18)
where the sum goes over all chain excitations. In the deep quasiclassical case the main contribution comes from phonons modes, and the sum goes over phonon modes $`l`$, with $`f_i^j\left|V_i^{(l)}\right|^2`$ and $`\nu _j\nu _l`$.

The goal of our study here is a complete picture of low-lying quantum excitations in the chain, both for low and high values of $`\mathrm{}`$. In fact, the spectrum of low-lying excitations is crucially dependent on $`\mathrm{}`$: there are domains with a *qualitatively* different behavior. In order to illustrate this, let us consider the amplitude of quantum motion of particles in the chain, given by Eq.(18). It is seen that the contributions of low-frequency modes(small $`\nu _l`$) dominate in the limit $`\omega _m0`$, provided that their wave-function profiles $`V_i^{(l)}`$ are not small at the particle position $`i`$. Therefore the spectral function (18), computed in this limit, gives a rough estimate for the frequency $`\nu _l`$ of the lowest mode.

In Fig.1 the amplitude of the *lowest* Fourier harmonic $`a_i(\omega _1)`$ with $`\omega _1=\varpi =2\pi /\tau _0`$ is plotted as a function of the particle position $`i`$ at different $`\mathrm{}=0.68`$. One can see that the whole interval of $`\mathrm{}`$ splits naturally in *three* regions of qualitatively different behavior: (i) the quasiclassical region $`\mathrm{}1`$ where the amplitudes $`a_i(\omega _1)`$ of the harmonics are very small and depend on the particle positions in some regular way; (ii) the transition region $`1\mathrm{}2`$, where this dependence is highly irregular and interactions between instantons and phonons are important; and (iii) the region $`\mathrm{}2`$, where this dependence becomes regular again and where, as we shall see below, a new phonon branch appears. Let us note, that at $`\mathrm{}<1`$ the regular structure along the chain is quasiperiodical, which reflect a fact that a classical chain is built of “bricks” of two principal sizes Zhir01a . Above $`\mathrm{}2`$ bricks are “melted” and chain properties become even more homogeneous along the chain. In the intermediate region irregular peaks come from different non-overlapping instantons contributions, which as any tunneling effects are highly sensitive to small variations of potential barriers. Below their contributions are exponentially small, and above, as we see further, they overlap and form new sliding phase of the system.

In the following we analyze in detail these regions, corresponding to different intervals of $`\mathrm{}`$.

### III.2 Quasiclassical region $`\mathrm{}1`$

For $`\mathrm{}1`$ the tunneling between different metastable classical configurations is negligible, and the particles mainly vibrate around some classical equilibrium positions. In this case the elementary excitations are phonons, and the quantization of the chain is reduced to the quantization of phonon modes, see e.g. Hu01 .

To single out low energy excitations we use the following approach. Of course, a particular excitation can be selected if the corresponding mode $`V_j^{(l)}`$ is known, but in general this is not a trivial task. However, for low lying excitations one may expect that the modes have a simple harmonic form

$`V_j(k_l)V_j^{(l)}`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{L}}}\mathrm{sin}(k_lj),`$
$`k_l=\pi l/L,(l=1,2,\mathrm{})`$
where the wavelength $`\lambda _l2\pi /k_l`$ is much larger than a characteristic size of inhomogeneity in the chain. Direct numerical computations PhonFK  of phonon modes in the classical FK chain support this ansatz (III.2).

The numerical test of this anzatz (III.2) is given in Fig.2. Here a typical result of quantum simulations of the spectral function $`F^{(l)}(\omega _m)`$ is shown for the lowest phonon mode $`l=1`$ at $`\mathrm{}=0.8`$. Fitting the data by Eq.(17) with the renormalization factor $`f`$ and the frequency of the phonon mode $`\nu _l`$ as free parameters, we obtain $`f=1.0034\pm 0.0034`$ and $`\nu _1^2=3.170\pm 0.012`$. This fit shows that the renormalization factor $`f`$ is remarkably close to unity, in spite of the fact that the value $`\mathrm{}=0.8`$ is not small. Hence, the ansatz (III.2) provides a good approximation to actual profiles of lowest phonon modes. This also indicates that the Gauss approximation used in the Section III.1 and in papers Hu98 ; Hu01r ; Ho01  works fine here. However we note that at the same time the quantum effects renormalize substantially the phonon frequency ($`\nu _1^2=3.170`$) compared to its value at $`\mathrm{}=0.2`$ ($`\nu _1^2=3.706\pm 0.019`$). The computations for the classical FK chain give $`\nu _1^2=3.717`$ ($`\mathrm{}=0`$).

These data show that at small $`\mathrm{}`$ the frequency $`\nu _1`$ obtained from the quantum simulations approaches to the frequency of phonon mode in the classical chain. This fact gives a very important check of the consistency of our quantum simulations. We stress that a good agreement between the numerical data of Fig.2 and the theoretical spectral function (17) takes place in the *whole* frequency range of $`\omega _m`$. This is, in fact, a very important consistency check of the good relaxation of our paths ensemble at all frequencies, including paths fluctuations at the lowest frequency available in the system.

By fitting the data for different phonon modes $`l=1÷30`$ one can extract the dispersion relation for phonons $`\nu (k)`$ where $`k=\pi l/L`$ (see Fig.3). The majority of data points follow the straight line given by the formula

$$\nu ^2(k)=\nu _0^2+c^2k^2$$
(20)
where $`\nu _0`$ is the phonon frequency gap, and $`c`$ is the velocity of sound. The fit of numerical data gives: $`\nu _0^2=3.204\pm 0.026`$, $`c^2=15.0\pm 0.7`$ for $`\mathrm{}=0.8`$; $`\nu _0^2=3.706\pm 0.019`$, $`c^2=13.3\pm 0.5`$ for $`\mathrm{}=0.2`$. These quantum data should be compared with the classical case where $`\nu _0^2=3.697`$, $`c^2=11.5`$ ($`\mathrm{}=0`$). We note that there is a difference between the frequency of the first spatial harmonic $`\nu _1`$ and the frequency gap value $`\nu _0`$ obtained from the dispersion law. However this difference is small and comparable with the statistical errors. For small $`\mathrm{}`$ the parameters of the dispersion law converge to their classical values.

The described approach allows to obtain a complete information about low-energy phonon excitations in the whole quasiclassical region $`\mathrm{}1`$.

### III.3 Transition region $`1\mathrm{}2`$.

As it is seen from Fig.1, this region corresponds to the transition between two regimes $`\mathrm{}1`$ and $`\mathrm{}2`$ where the dependence of the quantum excitations on the particle location in the chain looks quite regular.

As it will be shown later the irregular behavior in the region $`1\mathrm{}2`$ is related to a significant increase of the density of instantons. At high density the interaction between instantons becomes important and results in onset of new phonon branch at $`\mathrm{}>2`$. In this section we discuss the properties of instantons and phonons and obtain estimates for their frequencies.

Let us start with a discussion of tunneling effects. For $`\mathrm{}<1`$ the contribution of tunneling to the spectral function is exponentially small being proportional to $`\mathrm{exp}(const/\mathrm{})`$. However at $`\mathrm{}>1`$ the tunneling probability becomes large and it gives a significant contribution to the spectral function. The transition to this regime is seen in Fig.1 as a sequence of sharp isolated peaks. Following the pioneering paper Poly77 , a tunneling event can be associated to an *instanton*. In the imaginary time representation, the instanton is a local jump between two wells, which is fast compared to the mean time interval between subsequent jumps: while the size of instantons (in time $`\tau `$) is practically independent of $`\mathrm{}`$, the separation between them is exponentially large in the quasiclassical limit (low instanton density). In particular, this means that in the first approximation one may consider instantons as independent jumps, as can be also checked from a direct examination of our path ensemble. Here we should stress two important properties of instantons in the quantum FK chain:

(i) each jump of a particle $`i`$ in its position $`x_i`$ gives displacements of neighboring particles, which decay exponentially with the distance from the jump location, i.e. instantons are exponentially localized in space inside the chain;

(ii) instantons are distributed inhomogeneously along the chain since the tunneling probability is highly sensitive to variations of barrier heights due to chain inhomogeneity.

A simple explanation of the exponential localization of an instanton (along the chain) comes from the fact that the new static configuration produced by it can be seen as a local *static* defect on the original configuration, which is known to dye away exponentially with the classical Lyapunov exponent Au78 ; Au83b ; Au83c . Indeed, in Fig.1 one can see that at $`\mathrm{}1.2÷1.3`$ instanton contributions are exponentially peaked around some particular positions along the chain.

Let us now consider the properties of elementary excitations originated by instantons. There is a question how to select numerically a single instanton excitation. Obviously, the ansatz (III.2) used for phonons is good only for extended modes while instantons are localized in space. Therefore in this case we analyze numerically the frequency spectrum of a given particle $`i`$ in the chain (defined by Eq.(11)). If $`\mathrm{}`$ is not too high (close to one), instantons do not overlap, and the main contribution to the spectrum comes from the instanton which is near to the given particle. This contribution reaches its maximum for a particle which actually jumps.

At the same time besides instanton jumps the quantum motion of a particle in the chain contains a contribution of many phonons with different frequencies (see, e.g. Eq.(18)). This phonon background should be subtracted in order to single out the contribution of instanton. Fortunately the frequencies $`\nu _l`$ of phonon excitations are much higher than the frequency $`\nu ^{(inst)}`$ of chosen instanton. Hence these two types of excitations are well separated in the frequency domain. Therefore in our analysis of the instanton contribution to the spectral function $`F_i(\omega _m)\left|a_i(\omega _m)\right|^2`$ we can restrict ourselves to the frequency domain $`\omega _m<\omega _{bound}`$, where the boundary $`\omega _{bound}`$ is chosen by the condition $`\nu ^{(inst)}\omega _{bound}\nu _l`$ for all phonon modes $`l`$. In this frequency domain the phonon contribution (16) is practically independent of $`\omega _m`$ and can be replaced by some constant $`C_i`$. Thus we can extract the frequency $`\nu ^{(inst)}`$ and the weight $`f_i^{(inst)}`$ of the instanton excitation by following fit for the spectral function $`F_i(\omega _m)`$:

$$F_i(\omega _m)=f_i^{(inst)}\mathrm{}/\left(\omega _m^2+(\nu _i^{(inst)})^2\right)+C_i.$$
(21)
This fit contains three free parameters $`\nu _i^{(inst)}`$, $`f_i^{(inst)}`$ and $`C_i`$.

If instantons do not overlap then one may expect that there are groups of particles which motion is dominated by a single instanton. Inside each group the fit (21) should give the same values for the frequencies $`\nu _i^{(inst)}`$, while the variation of weight $`f_i^{(inst)}`$ with $`i`$ determines the instanton profile along the chain. This case is illustrated in Fig.4a, which corresponds to the early onset of instanton contribution at $`\mathrm{}=1.2`$. The six peaks in the bottom part of Fig.4a show six non overlapping instantons, while the top part shows the corresponding frequencies as a function of particle index $`i`$ inside the chain. The peaks have different amplitudes, and the highest three of them involve groups of three particles which have the same frequency inside each group.

At higher $`\mathrm{}`$ the number of instantons starts to grow rapidly and they begin to overlap. A direct confirmation of this trend is seen in Fig.4b which corresponds to $`\mathrm{}=1.8`$. Here all instantons have about ten percent overlap with their neighbors and their interaction is rather strong. As a result the step-like structure of frequencies, seen at the top of the Fig.4a, is practically destroyed. Thus the instantons are “collectivized” and the consideration of a single instanton as one-particle jump over barrier becomes not adequate. At higher $`\mathrm{}`$ values this process leads to appearance of a new phonon mode.

Let us now discuss the phonon properties in the region $`1\mathrm{}2`$. As in the previous Section III.2, we extract them from the the spectral function $`F(\omega _m,k_l)F^{(l)}(\omega _m)`$ obtained on the basis of the ansatz (III.2) for a phonon mode $`l`$. However, in this region of $`\mathrm{}`$ the spectral function $`F^{(l)}(\omega _m)`$ has an admixture of instantons, which grows rapidly with $`\mathrm{}`$: a change of $`\mathrm{}`$ from $`1.1`$ to $`1.2`$ results in more than ten times of the admixture weight(see Fig.5). We note that in the absence of instanton contribution the rescaled phonon spectral function $`F^R(\omega ,k_l)(\nu _l^2/\mathrm{})F(\omega ,k_l)`$ plotted in Fig.5 should have an universal limit equal to unity independent of the value of $`\mathrm{}`$. Hence the increase of $`F^R(\omega ,k_l)`$ at small $`\omega `$ stresses the important contribution of instantons. These instantons have different frequencies and their contribution to the spectral function can be rather complicated. However, we can use again the strong frequency separation between instanon and phonon excitations. Indeed, for $`\omega _m\nu _l\nu ^{(inst)}`$, all instanton contributions have an universal behavior $`\omega _m^2`$. Therefore we may replace them by a single “instanton contribution” with some average instanton frequency $`\overline{\nu }^{inst}`$. Then the spectral function can be fitted by a sum of two contributions:

$`F(\omega _m,k_l)`$ $`=`$ $`f_{ph}\mathrm{}/\left(\omega _m^2+\nu _l^2(k_l)\right)`$ (22)
$`+f_{inst}\mathrm{}/\left(\omega _m^2+(\overline{\nu }^{inst}(k_l)^2)\right)`$
where $`f_{ph}(k),\nu _l(k)`$ and $`f_{inst}(k),\overline{\nu }^{in}(k)`$ are free fit parameters for phonons and instantons, respectively.

Fitting the data for different phonon modes at $`l=130`$ we extract the phonon dispersion law (20) (see Fig.6, compare with fit procedure for $`\mathrm{}<1`$). Contrary to the case of Fig.3 at $`\mathrm{}<1`$, now the data for the dispersion law $`\nu (k)`$ are scattered inside some finite band. This indicates that the anzatz (III.2) for the phonon profile is not so good to single out particular phonon modes. Actually, the width of the band provides some measure of the inaccuracy. Nevertheless, the phonon modes are still approximately defined in the domain of $`\mathrm{}`$ under consideration. Their frequency decreases as $`\mathrm{}2`$ but remains separated from zero by a finite gap.

We also note that the fit (22) allows formally to determine the dispersion law $`\nu _{inst}(k)`$ for the instanton branch. However the numerical data give irregular scattering of points inside a band $`0\nu _{inst}^20.01`$ without any clear dependence on $`k`$. The reason of such behavior is simple: projections of irregular positions of instantons on the harmonic ansatz (III.2) produce random weights for contributions of different instantons. This result represents another manifestation of glass-like structure formed by instantons frozen/pinned inside the chain. Since the positions of instantons are random the phonons cannot propagate along the chain on large distances. In fact they become localized by disorder in a way similar to the one-dimensional Anderson localization (more details on the phonon properties in this regime will be presented elsewhere PhonFK ).

### III.4 New sliding phonon branch at $`\mathrm{}>2`$

From Fig.1 one can see that the variation of the amplitude $`a_i(\omega _1)`$ with $`i`$ (low frequency excitations) becomes rather smooth at $`\mathrm{}>2`$. This means that the instantons are strongly overlapped here. In fact, this means that several particles of some chain fragment jumps from one well to the next simultaneously (see Fig.7). This is nothing but sliding of a local chain fragment along the periodical potential. The typical size of such fragments should grow with $`\mathrm{}`$. If their sizes reach the size of the chain then the sliding mode becomes open, and the phonon gap disappears. At this point the pinned instanton glass turns into the sliding phonon gas.

A confirmation of this picture is presented in Fig.8, which corresponds to $`\mathrm{}=2.5`$ being just above the transition point $`\mathrm{}_c2`$. The numerical data for the dispersion law $`\nu (k)`$ in Fig.8 are obtained from the fit (22) at $`\mathrm{}>2`$. Here the behavior of phonon and instanton modes changes dramatically: phonons data $`\nu (k)`$ are now irregularly scattered over a wide band while the data points for instanton branch follow a single line, reproducing fairly well a *phonon*-like dispersion law with zero gap (see Figs.8,9). In particular, the fit (20) gives $`\nu _0=0.04\pm 0.01`$, which is close to zero. In fact, this value is smaller than the minimal frequency $`2\pi /\tau _0`$ ($`0.079`$, at $`\tau _0=80`$) and therefore it is compatible with zero.

On the contrary, the wide scattering of data points for the phonon branch indicates that the ansatz (III.2) is not good for phonon contribution at $`\mathrm{}2`$ (see Fig.9). This scattering of points is related to the localization of high-frequency phonon modes. In contrast, a smooth behavior of data points for the instanton branch demonstrates that the instanton wave functions become close to the harmonic wave ansatz (III.2). Hence these excitations are delocalized. This leads us to the conclusion, that for $`\mathrm{}>2`$ the instanton branch is replaced by a new gapless branch of new sliding phonons.

### III.5 Global picture of elementary excitations in the FK chain

The ensemble of data for the dispersion law $`\nu (k)`$ of elementary excitations at different values of $`\mathrm{}`$ is shown in Fig.9 by the two sheets representing the phonon branch (1) and the instanton branch (2). The numerical data are obtained with the ansatz (III.2) by the fit (22).

The sheet (1) refers to phonons originated from classical phonon modes which are well reproduced in the limit $`\mathrm{}0`$. The frequencies of these modes are well separated from zero by a large gap. Therefore one may say that they form the optical phonon branch. At $`\mathrm{}1`$ these modes show a tendency to become softer, and at $`\mathrm{}1.5`$ their dependence on $`k`$ and $`\mathrm{}`$ becomes irregular. As it was explained in the previous section this irregular dependence is related to the glass-like structure of randomly pinned instantons which density increases with the growth of $`\mathrm{}`$. The sheet (2) appears at $`\mathrm{}<2`$ from the instanton contributions into the Feynman path integral. For $`\mathrm{}>\mathrm{}_c2`$ this instanton branch turns into a new gapless branch of sliding phonons (see the discussion related to Fig.8).

A more quantitative picture can be obtained from the numerical data for the gap $`\nu _0`$ and the sound velocity $`c`$ for both sheets in Fig.9. For the optical phonon branch the values of $`\nu _0`$ and $`c`$ are determined from the fit (22) for different values of $`\mathrm{}`$ (see Fig.10). The data show that the phonon gap remains finite and large at $`\mathrm{}<\mathrm{}_c2`$. In contrast, the sound velocity $`c`$ drops to zero as $`\mathrm{}`$ approaches the value $`\mathrm{}_c`$. This decay is compatible with the fit

$$c^2=a(\mathrm{}_c\mathrm{})^\alpha $$
(23)
shown by the solid line with $`a=20.5\pm 1.3`$, $`\mathrm{}_c=2.0\pm 0.1`$ and the critical exponent $`\alpha =0.52\pm 0.07`$. Even if the numerical data for $`c`$ have certain fluctuations they still clearly indicate the quantum phase transition at $`\mathrm{}_c2`$, where the sound velocity $`c`$ drops to zero. Further extensive numerical studies are required to determine the behavior in the vicinity of transition in a more precise way.

For the sliding phonon branch we extract the parameters $`\nu _0`$ and $`c`$ from the data of sheet (2) in Fig.9 using a more general fit given by

$$\nu ^2(k)=\nu _0^2+c^2k^2/(1+k^2/k_B^2).$$

Compared to the standard case (20) we introduce an additional parameter $`k_B`$ to take into account the saturation of $`\nu (k)`$ at large $`k`$ (see, Fig.8,9). The numerical data show that the gap $`\nu _0`$ is small and does not exceed the minimal frequency in the system $`\varpi =2\pi /\tau _0`$. Hence, the gap $`\nu _0`$ is compatible with zero (see Fig.10 (top)). At the same time the sound velocity $`c`$ for the sliding phonon branch grows approximately linearly with $`\mathrm{}`$ (see Fig.11). The best fit of numerical data for $`\mathrm{}>2`$ gives

$$c^2=a(\mathrm{}b),$$
(24)
with $`a=7.6\pm 0.1`$, $`b=1.57\pm 0.05`$. Formally, the value of $`b`$ is different from the value $`\mathrm{}_c=2.0`$ in (23). However in view of large statistical fluctuations both fits for optical phonons and sliding phonons are compatible with the quantum phase transition at $`\mathrm{}_c2`$.

### III.6 Time correlations

Time correlations are closely related to the frequency spectrum of elementary excitations in the system. Their analysis is probably the most traditional way to extract properties of the elementary excitations, see, e.g. Creu81 ; Shur84 . Below we discuss the connection of this traditional method with our approach based on the Fourier spectrum of Feynman paths described above. We compare the results obtained by these two different methods.

The one-particle time correlators are directly related to the Fourier spectrum of Feynman paths, and are given by the following expression:

$$x_i(0)x_i(\tau )=\frac{1}{\sqrt{\tau _0}}\underset{\omega _m}{}\left|a_i(\omega _m)\right|^2\mathrm{exp}\left(i\omega _m\tau \right)$$

In fact, many elementary excitations with different frequencies contribute to a particle motion in the chain. In order to single out a particular phonon mode we study the correlators of normal modes $`X^l(\tau )=_iV_i^{(l)}x_i(\tau )`$ where $`V_i^{(l)}`$ are eigenvectors defined in Eqs.(13)-(14). Then from Eq.(15) we obtain

$`X^l(0)X^l(\tau )`$ $`={\displaystyle \frac{1}{\sqrt{\tau _0}}}{\displaystyle \underset{\omega _m}{}}\left|A^l(\omega _m)\right|^2\mathrm{exp}\left(i\omega _m\tau \right)`$
$`=`$ $`\left(X^l(0)\right)^2\left(\text{e}^{\nu _l\tau }+\text{e}^{\nu _l(\tau _0\tau )}\right),`$ (25)
where $`\left(X^l(0)\right)^2=\mathrm{}/2\nu _l`$ is the contribution of a single phonon mode and the periodicity along the time torus results in a second exponential term in (25).

However, Eq.(15) assumes only small quantum fluctuations ($`\mathrm{}`$) around some *classical* trajectory. But due to tunneling effects (or instantons) a particle jumps from one *classical* trajectory to another and its actual motion is given by a sum of phonon $`x_i^{(ph)}(\tau )`$ and instanton $`x_i^{(inst)}(\tau )`$ contributions:

$$x_i(\tau )=x_i^{(ph)}(\tau )+x_i^{(inst)}(\tau ).$$

In general, both motions influence each other, but in the quasiclassical limit $`\mathrm{}0`$ they can be considered as independent. In this limit they have quite different frequency scales: the phonon frequency $`\nu _l`$ is of the order of $`K^{1/2}`$ while the frequency of tunneling jumps $`\nu _{inst}`$ is exponentially small. In contrast, while the amplitude of phonon oscillations in the limit $`\mathrm{}0`$ is small: $`\left(x_i^{(ph)}(\tau )\right)^2\mathrm{}`$, the amplitude of jumps is defined by difference between equilibrium particle positions in two neighbor wells (in our case it is $`3÷4`$), i.e. it does not depend on $`\mathrm{}`$. Hence, for a jumping particle $`\left(x_i^{(inst)}(\tau )\right)^210`$ which is not small even in the quasiclassical limit $`\mathrm{}0`$. Therefore the instanton contribution to the time correlator has the form Shur84

$`x_i(0)x_i(\tau )_{inst}=\left(x_i^{(inst)}(\tau )\right)^2\times `$ (26)
$`\left(\text{e}^{\nu _{inst}\tau }+\text{e}^{\nu _{inst}(\tau _0\tau )}\right).`$
The pre-exponent factor is large for jumping particles even in the deep quasiclassical regime.

In fact, not any particle can easily jump from one well to another: different classical trajectories have different actions and all jumps which result in a large change of action $`\mathrm{\Delta }S\mathrm{}`$ are inhibited. In particular, it is clearly seen in Fig.1 that the number of instanton peaks is smaller at smaller $`\mathrm{}`$ since the contribution of transitions with large difference in action $`\mathrm{\Delta }S`$ is suppressed.

Finally, the general form for the time correlator which takes into account the instantons contribution takes the form:

$`C(\tau )`$ $``$ $`X^l(0)X^l(\tau )=`$ (27)
$`=`$ $`\left(X^l(0)\right)^2\left(\text{e}^{\nu _l\tau }+\text{e}^{\nu _l(\tau _0\tau )}\right)`$
$`+`$ $`{\displaystyle \underset{inst}{}}w_{in}\left(\text{e}^{\nu _{inst}\tau }+\text{e}^{\nu _{inst}(\tau _0\tau )}\right).`$
Here the first term describes the phonon contribution and in the second term the sum is taken over instantons and the instanton weights $`w_{inst}=_{i,k}V_i^{(l)}V_k^{(l)}x_i(0)x_k(0)`$ describe the overlap with the ansatz (III.2). Both types of contributions (27) are clearly seen in Fig.12 at $`\mathrm{}=1.4`$. The initial rapid drop at $`\tau 1.5`$ corresponds to phonon contribution while the slow decay at $`\tau >1.5`$ corresponds to the instanton contribution. This initial drop is related to the existence of large quasiclassical gap for phonon excitations. For $`\mathrm{}=2.5>\mathrm{}_c`$ the gap disappears and the correlator decay very slowly (see Fig.12).

For $`\mathrm{}>\mathrm{}_c`$ we have a new phase where instantons are replaced by sliding phonons. Therefore in this regime we fit the numerical data for $`C(\tau )`$ by Eq.(27) with $`w_{inst}=0`$. The results for different $`l`$ allow to obtain numerically the dispersion law $`\nu (k)`$ shown in Fig.13 (open circles). However the accuracy of this data is not so good compared to data (full circles) obtained from the analysis of Fourier spectrum of Feynman paths described in the previous sections.

## IV quantum phase transition

The structual rearrangement of the elementary excitations spectrum can be related to *quantum phase transition* in the chain from a “pinned” to “sliding” phase. However, we would like to stress that in contrast to the classical picture Au83b ; Au83c  in the quantum case the absence of energy gap for excitations is not necessarily related to the opening of the sliding phase. Indeed, due to quantum tunneling through Peierls-Nabbarro barriers related to instantons there are excitations with energy which decreases exponentially with the increase of barrier heights. Formally, this corresponds to the disappearance of excitation gap. Therefore, to confirm firmly the appearance of sliding phase we need to consider spatial correlations of particle motion in the chain. The sliding phase appears when the spatial correlation length becomes comparable with the length of the chain.

### IV.1 Spatial correlation length

The analysis of spatial correlations (correlations between the motion of different particles in the chain) is the most evident way to observe the transition between pinned and sliding phases. In principle, the spatial correlation function can be explicitly computed if the spectrum and the wave functions of elementary excitations are known. In fact, we have a complete quantitative picture for *phonon* modes, at least for the low-lying ones. To obtain numerically the value of the spatial correlation length $`l_c`$ we assume that the elementary excitation spectrum is given by the dispersion relation $`\nu ^2(k)=\nu _0^2+c^2k^2`$ and the corresponding phonon modes are given the ansatz (III.2). Then the same-time spatial correlator reads:

$`\left(x_ix_i\right)\left(x_jx_j\right)`$ $`=`$ $`{\displaystyle \underset{l}{}}V_i^{(l)}V_k^{(l)}\left(X^l(0)\right)^2`$
$`=\mathrm{}{\displaystyle \underset{k}{}}{\displaystyle \frac{\mathrm{cos}(k(ij))}{L\nu (k)}}`$ $`=`$ $`{\displaystyle \frac{\mathrm{}}{\pi c}}K_0(\left|ij\right|/l_c),`$ (28)
where $`K_0(x)`$ is McDonald’s function, with a known asymptotics: $`K_0(x)_x\mathrm{}\sqrt{\frac{\pi }{2x}}\text{e}^x`$, and $`l_c=c/\nu _0`$.

The fit (28) of the numerical data gives the value of $`l_c`$ for different values of $`\mathrm{}`$ as it is shown in Fig.14. It is seen that the length $`l_c`$ has a sharp increase at $`\mathrm{}_c2`$, and for $`\mathrm{}>\mathrm{}_c`$ it becomes comparable with the length of the chain. This indicates that we have the *quantum phase transition* near $`\mathrm{}_c2`$. Indeed at $`\mathrm{}<2`$ the length $`l_c`$ is practically independent of the chain length $`L`$ while at $`\mathrm{}>2`$ it starts to increase with $`L`$. This is confirmed by the data of Fig.14 where in spite of strong fluctuations for $`\mathrm{}>2`$ the length $`l_c`$ becomes comparable with the chain size $`L`$.

### IV.2 Longwave response

The appearance of the new sliding phonon phase implies that the response of amplitude of the longwave modes should be large in this regime. To test this expectation we present the dependence of the amplitude $`A^l(\omega =0)`$ on $`\mathrm{}`$ in Fig.15. The numerical data demonstrate a sharp increase of $`A^l(0)`$ near $`\mathrm{}_c2`$. It is interesting to note that due to the existence of frequency gap for phonon excitations at $`\mathrm{}<\mathrm{}_c`$ the amplitude $`A^l(0)`$ is not very sensitive to the variations of $`l`$. On the contrary, for $`\mathrm{}>\mathrm{}_c`$ the gap disappears and $`A^l(0)`$ starts to depend on $`l`$ (see Fig.15a). In a similar way $`A^l(0)`$ is independent of the chain length $`L`$ for $`\mathrm{}<\mathrm{}_c`$ while at $`\mathrm{}>\mathrm{}_c`$ it grows with $`L`$ (see Fig.15b). The numerical data of Fig.15b for $`1.5\mathrm{}2`$ can be described by the fit

$$(A^l(0))^2A(\mathrm{}_c\mathrm{})^\gamma $$
(29)
which gives $`\gamma =5.06\pm 1.72`$ and $`\mathrm{}_c=2.01\pm 0.05`$.

### IV.3 Other characteristics

Another way to test the transition from the pinned instanton glass to the sliding phonon phase is to measure the sensitivity to small shifts of boundaries of the chain. With this aim we consider the shift of boundary particles $`i=0`$ and $`i=s`$ given by

$$x_0(\tau )=a_S\mathrm{cos}(2\pi \tau /\tau _0),x_s(\tau )=x_0+L,$$
(30)
where the amplitude $`a_S`$ was fixed at $`a_S=0.5`$. In Fig.16 we present the dependence of the response function $`R(i)=x_0(x_ix_i/x_0^2`$ on the particle number $`i`$ inside the chain. It is seen that the response in the center of the chain drops strongly when the parameter $`\mathrm{}`$ changes from $`\mathrm{}=2.2`$ to $`\mathrm{}=1.8`$. This means that the chain is locked for $`\mathrm{}<\mathrm{}_c2`$ while for $`\mathrm{}>\mathrm{}_c`$ the chain slides following the displacements of the boundary particles.

In order to get a more quantitative picture, we estimate the value of the response function $`R(i)`$ at its minimum in the middle of the chain by taking its average value inside the central region at $`i=12÷22`$: $`R_{min}=R(i)_i`$ (this interval is shown in Fig.16 by horizontal dashed lines). The dependence of $`R_{min}`$ on the parameter $`\mathrm{}`$ is presented in Fig.17. We see, that the correlator in the central region of the chain deviates from zero at $`\mathrm{}>2`$. According to the numerical data the response $`R_{min}`$ is very small for $`\mathrm{}<\mathrm{}_c2`$ while it becomes rather strong for $`\mathrm{}>\mathrm{}_c`$. This confirms the existence of the quantum phase transition from the pinned to sliding phase at $`\mathrm{}=\mathrm{}_c2`$.

What is the order of this transition? In our simulations we have repeated a cycle changing slowly $`\mathrm{}`$ from $`\mathrm{}=1`$ to $`\mathrm{}=4`$ and back about hundred times, but no hysteresis was found within the statistical errors. Indeed, the difference of the chain energy per particle at the upward and backward paths did not exceed $`10^3`$. This difference should be compared with the change of the energy per particle $`\delta E2.4`$ which takes place when $`\mathrm{}`$ changes from $`\mathrm{}=1`$ to $`\mathrm{}=4`$. The absence of hysteresis excludes the phase transition of the first order. We also do not see any breaks in the dependence of the chain energy on $`\mathrm{}`$. In order to make more visible small deviations from a linear law we plot in Fig.18 the quantity $`(ϵϵ_0)/\mathrm{}`$, where $`ϵ_0=5.302`$. The numerical data show that the slope of energy dependence changes near $`\mathrm{}=\mathrm{}_c2`$. This change of slope is located approximately at the same value of $`\mathrm{}`$ where the divergence of the correlation length takes place (see Fig.14). These data indicate that we have a second order quantum phase transition which appears near $`\mathrm{}_c2`$. However, more extensive numerical simulations are required to determine more precisely the order of the transition.

## V Conclusions

We have studied quantum tunneling phenomena in a particular model of glassy material, the Frenkel-Kontorova chain. This system has a lot of states, which are exponentially degenerate and (meta)stable in the (quasi)classical limit. In the quantum case there are tunneling transitions between these states that can be understood in terms of instanton dynamics. In the quasiclassical limit at small $`\mathrm{}`$ the instanton density is small and instantons are local and isolated. With the increase of $`\mathrm{}`$ their density grows and they start to overlap.

At sufficiently large $`\mathrm{}`$ the instantons are coupled and become collectivized. As a result, the tunneling of particles in some fragments of the chain proceeds in correlated way. The size of these correlations grows until it reaches the size of the system. This leads to appearance of extended excitations and opening of a new gapless sliding phonon branch. Our data show that a quantum phase transition takes place between the pinned and sliding phases. Absence of hysteresis effects, as well as continuous dependence of chain energy on $`\mathrm{}`$ exclude the first order phase transition, so we can classify this transition as a continuous quantum phase transition. We stress that the quantum phase transition from pinned to sliding phase takes place in the regime where the classical chain always remains in the pinned phase with the finite phonon gap.

The direct analysis of Fourier spectrum of Feynman paths ensemble allowed to obtain detailed information on the dispersion law of low-lying excitations in both quantum phases. Nevertheless, some questions remain open for further investigations. For example, one can analyze in more detail the effects of interactions between instantons at low density and study their propagation properties in this regime. Another interesting remark concerns the behavior of the system in the vicinity of the transition point at $`\mathrm{}_c2`$. Indeed, in this region the kinetic energy per particle is approximately 0.6 that is about ten times smaller than the height of the potential barrier at $`K=5`$. Therefore more insights are required to understand the underlying physics of this transition.

One can ask on how general are our results obtained in the frame of the Frenkel-Kontorova model? In fact, we never used any specific features of this model related to its nontrivial number theory properties. The only essential point is the existence of an exponential number of quasidegenerate states which is common for glassy materials and other disorder systems. Therefore it is very interesting to study an analogous quantum phase transition in systems with disorder and interactions.

This work was supported in part by the EC RTN network contract HPRN–CT-2000-0156; OVZ thanks the groups in Como and Toulouse for their hospitality during the work on this problem.