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# Scaling behaviour of the relaxation in quantum chains

## 1 Introduction

Nonequilibrium properties of quantum systems have attracted a lot of interest since they have natural dynamics in contrast to classical ones and since classical effects are actually quantal. There are several ways to consider nonequilibrium quantum systems. One is to couple the quantum mechanical system to a heat bath which can be itself described quantum mechanically weiss . In this case, a part of the whole system is isolated and called ‘the system’ while the rest is supposed to describe a certain environnement with which the system interacts and dissipates through. Another route is to impose a current on the system and investigate the steady states racz1 . Still an other possibility is simply to investigate the relaxation of an initial state, in which the system has been prepared, and evaluate expectation values of observables at later times. This was done recently racz2  on the $`XX`$-quantum chain with a step-like magnetization initial state. More recently in ref. berim , the relaxation of spatially inhomogeneous initial states has been treated for several variants of the XY quantum model. Relaxation phenomena at zero temperature with homogeneous initial state has been considered in ref. trimper ,igloi  for the $`XX`$ and Ising chains in a transverse field in the context of aging.

In this work we study the nonequilibrium profiles of the critical Ising and $`XX`$ quantum chains. We suppose that at the initial time $`t=0`$ the system is prepared in a given state $`|\mathrm{\Psi }`$. The time evolution of the system is entirely governed by the Schrödinger equation and is formally given by

$$|\mathrm{\Psi }(t)=\mathrm{exp}(iHt)|\mathrm{\Psi }$$
(1)
since the systems under consideration are closed. The basic quantity we calculate is the expectation value of the local transverse magnetization at time $`t`$, $`m(l,t)\mathrm{\Psi }(t)|\sigma _l^z|\mathrm{\Psi }(t)`$. We first consider two different initial states $`|\mathrm{\Psi }`$, a kink in the $`z`$ direction, $`|\mathrm{}\mathrm{}`$, which was already considered in ref. racz2  for the quantum $`XX`$ chain, and a droplet configuration $`|\mathrm{}..\mathrm{}`$ for both Ising and $`XX`$ chains. In ref. trimper  the cumulated magnetization was calculated for the $`XX`$ chain but the profile itself was not considered. We give finally the general expression for the relaxation of the transverse magnetization in terms of a convolution product in the continuum limit. The kernels of both XX and Ising chains are readly expressed in both direct and Fourier space.

## 2 Basic Quantities

The one dimensional Ising and $`XX`$ Hamiltonians with $`L`$ sites and open boundary conditions are given by the same one-parameter anisotropic $`XY`$ Hamiltonian:

$$H=\frac{1}{2}\underset{k=1}{\overset{L1}{}}\left[\frac{1+\kappa }{2}\sigma _k^x\sigma _{k+1}^x+\frac{1\kappa }{2}\sigma _k^y\sigma _{k+1}^y\right]\frac{h}{2}\underset{k=1}{\overset{L}{}}\sigma _k^z$$
(2)
where the anisotropy parameter $`\kappa =1`$ corresponds to the Ising case with a $`Z_2`$ symmetry and $`\kappa =0`$ describes the $`XX`$-model which has $`U(1)`$ symmetry. The Hamiltonian (2) is diagonalizable through of a Jordan-Wigner transformation, followed by a canonical transformation lieb . In terms of the Clifford operators $`\{\mathrm{\Gamma }_l^i\}`$, the Jordan-Wigner transformation is expressed as hinri

$$\begin{array}{c}\mathrm{\Gamma }_n^1=(1)^{n1}\left(_{j=1}^{n1}\sigma _j^z\right)\sigma _n^x\hfill \\ \mathrm{\Gamma }_n^2=(1)^{n1}\left(_{j=1}^{n1}\sigma _j^z\right)\sigma _n^y.\hfill \end{array}$$
(3)
The generators $`\{\mathrm{\Gamma }_l^i\}`$ satisfy

$$\mathrm{\Gamma }_n^i|\mathrm{\Gamma }_k^j=\delta _{ij}\delta _{nk},(n,l=1,\mathrm{},L;i,j=1,2),$$
(4)
where we have introduced a pseudoscalar product defined as $`C|D\frac{1}{2}\{C,D\}`$ with $`\{.,.\}`$ the anticommutator. The original spin variables are obtained in terms of the $`\mathrm{\Gamma }`$s by inverting the previous relations. One obtains $`\sigma _n^x\sigma _{n+1}^x=i\mathrm{\Gamma }_n^2\mathrm{\Gamma }_{n+1}^1`$, $`\sigma _n^y\sigma _{n+1}^y=i\mathrm{\Gamma }_{n+1}^2\mathrm{\Gamma }_n^1`$ and $`\sigma _n^z=i\mathrm{\Gamma }_n^2\mathrm{\Gamma }_n^1`$, so that (2) is written as

$$H=\frac{i}{4}\underset{k}{}\mathrm{\Gamma }_k^{}(i\sigma ^y)\mathrm{\Gamma }_{k+1}+\kappa \mathrm{\Gamma }_k^{}\sigma ^x\mathrm{\Gamma }_{k+1}h\mathrm{\Gamma }_k^{}i\sigma ^y\mathrm{\Gamma }_k,$$
(5)
where $`\mathrm{\Gamma }_k^{}=(\mathrm{\Gamma }_k^1,\mathrm{\Gamma }_k^2)`$, the hermitian conjuguate of $`\mathrm{\Gamma }_k`$, is a $`2`$-components spinor and $`\sigma ^x`$ and $`\sigma ^y`$ are the Pauli matrices. Introducing the $`2L`$-components Clifford operator $`𝚪^{}=(\mathrm{\Gamma }_1^{},\mathrm{\Gamma }_2^{},\mathrm{},\mathrm{\Gamma }_L^{})`$, we arrive at $`H=(1/4)𝚪^{}𝐓𝚪`$ with $`𝐓^{}=𝐓`$. The diagonalisation is then performed by the introduction of the diagonal Clifford generators $`\gamma _q^{}=(\gamma _q^1,\gamma _q^2)`$ related to the old one by $`\mathrm{\Gamma }_l^1=_q\varphi _q(l)\gamma _q^1`$ and $`\mathrm{\Gamma }_l^2=_q\psi _q(l)\gamma _q^2`$ with real $`\varphi `$ and $`\psi `$ components. Introducing the Fermi operators $`\eta _q=1/2(\gamma _q^1+i\gamma _q^2)`$ and the adjoint $`\eta _q^{}`$, finally one arrives at the usual free fermionic Hamiltonian $`H=_qϵ_q\eta _q^{}\eta _q+E_0`$. The excitations energies $`ϵ_q`$ and the transformation coefficients $`\varphi _q(l),\psi _q(l)`$ are solution of the $`2L\times 2L`$ eigenvalue system $`\mathrm{𝐓𝐕}_q=ϵ_q𝐕_q`$, with components $`V_q^{}(k)=(\varphi _q(k),i\psi _q(k))`$. The eigenvectors satisfy the orthogonality relations $`_q\varphi _q(i)\varphi _q(j)=\delta _{ij}`$ and $`_q\psi _q(i)\psi _q(j)=\delta _{ij}`$.

The time evolution of the spin operators are easily expressed in terms of the time dependence of the Clifford generators $`\mathrm{\Gamma }`$ (see Appendix). The basic time evolution of the diagonal operators is $`\gamma _q(t)=e^{iHt}\gamma _qe^{iHt}=(ϵ_qt)\gamma _q`$ where $`(\theta )`$ is a rotation of angle $`\theta `$. In matrix form we have

$$\left(\begin{array}{c}\gamma _q^1(t)\hfill \\ \gamma _q^2(t)\hfill \end{array}\right)=\left(\begin{array}{cc}\mathrm{cos}ϵ_qt& \mathrm{sin}ϵ_qt\\ \mathrm{sin}ϵ_qt& \mathrm{cos}ϵ_qt\end{array}\right)\left(\begin{array}{c}\gamma _q^1\hfill \\ \gamma _q^2\hfill \end{array}\right).$$
(6)
Using this relations, we can express the time dependence of the $`\mathrm{\Gamma }`$s through an expansion onto the basis $`\{\mathrm{\Gamma }_k^i\}`$:

$$\mathrm{\Gamma }_n^j(t)=e^{iHt}\mathrm{\Gamma }_n^je^{iHt}=\underset{k,i}{}\mathrm{\Gamma }_k^i|\mathrm{\Gamma }_n^j(t)\mathrm{\Gamma }_k^i$$
(7)
with components

$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^1(t)`$ $`=`$ $`{\displaystyle \underset{q}{}}\varphi _q(k)\varphi _q(l)\mathrm{cos}ϵ_qt`$
$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^2(t)`$ $`=`$ $`\mathrm{\Gamma }_l^2|\mathrm{\Gamma }_k^1(t)={\displaystyle \underset{q}{}}\varphi _q(k)\psi _q(l)\mathrm{sin}ϵ_qt`$
$`\mathrm{\Gamma }_k^2|\mathrm{\Gamma }_l^2(t)`$ $`=`$ $`{\displaystyle \underset{q}{}}\psi _q(k)\psi _q(l)\mathrm{cos}ϵ_qt.`$ (8)
For the Ising chain, at the critical point $`h=1`$, the basic contractions are obtain in a closed form. For open boundary conditions, the excitation energies $`ϵ_q=2\mathrm{sin}(q/2)`$ and eigenvectors $`\varphi `$ and $`\psi `$ are turban :

$`\varphi _q(l)`$ $`=`$ $`(1)^l{\displaystyle \frac{2}{\sqrt{2L+1}}}\mathrm{cos}q(l1/2)`$
$`\psi _q(l)`$ $`=`$ $`(1)^{l+1}{\displaystyle \frac{2}{\sqrt{2L+1}}}\mathrm{sin}ql`$ (9)
with $`q=(2p+1)\pi /(2L+1)`$. In the thermodynamic limit $`L\mathrm{}`$, the contractions are then expressed in terms of Bessel functions $`J_n(z)`$ of integer order as grad :

$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^1(t)`$ $`=`$ $`\mathrm{\Gamma }_k^2|\mathrm{\Gamma }_l^2(t)=(1)^{k+l}J_{2(lk)}(2t)`$
$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^2(t)`$ $`=`$ $`(1)^{k+l+1}J_{2(lk)+1}(2t).`$ (10)
For the $`XX`$-chain in a similar way one obtains

$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^1(t)=(i)^{lk}J_{lk}(t)\{\begin{array}{c}\mathrm{cos}(ht);lk=2p\hfill \\ i\mathrm{sin}(ht);lk=2p+1\hfill \end{array}`$ (13)
$`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^2(t)=(i)^{lk}J_{lk}(t)\{\begin{array}{c}\mathrm{sin}(ht);lk=2p\hfill \\ i\mathrm{cos}(ht);lk=2p+1\hfill \end{array}`$ (16)
and $`\mathrm{\Gamma }_k^2|\mathrm{\Gamma }_l^2(t)=\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^1(t)`$.

In what follows we are interested in the time relaxation of the transverse magnetization. In the Heisenberg picture, we have, using the expansion (7), $`\sigma _l^z(t)=i\mathrm{\Gamma }_l^2(t)\mathrm{\Gamma }_l^1(t)=i_{k1,k2}^{i1,i2}\mathrm{\Gamma }_{k1}^{i1}|\mathrm{\Gamma }_l^2(t)\mathrm{\Gamma }_{k2}^{i2}|\mathrm{\Gamma }_l^1(t)\mathrm{\Gamma }_{k1}^{i1}\mathrm{\Gamma }_{k2}^{i2}`$. The expectation value in the z-direction $`|\mathrm{\Psi }`$ state is then

$`m(l,t)`$ $`=`$ $`{\displaystyle \underset{k}{}}[\mathrm{\Gamma }_k^2|\mathrm{\Gamma }_l^2(t))\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^1(t)`$ (17)
$``$ $`\mathrm{\Gamma }_k^1|\mathrm{\Gamma }_l^2(t)\mathrm{\Gamma }_k^2|\mathrm{\Gamma }_l^1(t)]\mathrm{\Psi }|\sigma _k^z|\mathrm{\Psi }`$
since only the terms $`\mathrm{\Psi }|\mathrm{\Gamma }_k^2\mathrm{\Gamma }_k^1|\mathrm{\Psi }`$ are non-vanishing in the state $`|\mathrm{\Psi }`$.

## 3 Kink-like initial state

We consider first the initial state with a kink located at the origin

$$|\mathrm{\Psi }=|^{^{N/2}}|^{^{N/2}}$$
(18)
where $`|,`$ are the eigenstates of the $`\sigma ^z`$ Pauli matrix, $`\sigma ^z|,=\pm |,`$, and we take the thermodynamic limit $`N\mathrm{}`$. We present here only the results for the critical ($`h=1`$) Ising quantum chain since the $`XX`$ chain was already considered in ref. racz2 . Using the previous formulas (17) and (10) for the contractions, a straightforward calculation leads to

$$m(l,t)=\underset{p=1l}{\overset{l1}{}}\left[\left(1\left(\frac{p}{t}\right)^2\right)J_{2p}^2(2t)+J_{2p}^{^{}}{}_{}{}^{2}(2t)\right].$$
(19)
Now the analysis proceeds along the same lines as in ref. racz2 . We introduce the discrete derivative

$$\begin{array}{cc}\hfill \mathrm{\Phi }_n^{^{}}(v)& t[m(n+1,t)m(n,t)]_{n/t=v}\hfill \\ & =2\frac{n}{v}[(1v^2)J_{2n}^2(2t)+J_{2n}^{^{}}{}_{}{}^{2}(2t)]\hfill \end{array}$$
(20)
For obvious symmetry reasons, we will consider only the part $`v>0`$ since we have $`m(n,t)=m(n,t)`$. Due to the different asymptotic properties of the Bessel functions one has to distinguish between the cases $`v>1`$ and $`v<1`$. For $`v>1`$, which means that $`n>t`$, we are in the acausal region (outside the light-cone) since the excitations, traveling with velocity one remarq , have no time to propagate from the initial position of the kink to the site $`n`$. Then it is the local environnement which completly governs the behavior of the magnetization. That is, the magnetization relaxes as if the initial state was the completly ordered state and one has

$$m(n,t)=\frac{1}{2}\frac{1}{4t}J_1(4t)$$
(21)
for $`n>t`$. The local magnetization reaches the constant value $`1/2`$ with corrections of order $`t^{3/2}`$ so that the derivative $`\mathrm{\Phi }^{^{}}(v)`$ is essentially vanishing for large $`n`$. This is exactly what is seen from the asymptotic behavior of the Bessel functions and their derivatives, vanishing as $`\mathrm{exp}[\lambda (v)n]`$ with $`\lambda (v)>0`$ grad .

Inside the light-cone ($`v<1`$), with the help of the asymptotics for $`\nu 1`$ grad

$$\begin{array}{c}J_\nu (\frac{\nu }{\mathrm{cos}\beta })=\sqrt{\frac{2}{\pi \nu \mathrm{tan}\beta }}\mathrm{cos}\psi \\ J_\nu ^{^{}}(\frac{\nu }{\mathrm{cos}\beta })=\sqrt{\frac{\mathrm{sin}2\beta }{\pi \nu }}\mathrm{sin}\psi \end{array}$$
(22)
where $`\psi \nu (\mathrm{tan}\beta \beta )\pi /4`$, one obtains for the derivative $`\mathrm{\Phi }_n^{^{}}(v)`$:

$$\mathrm{\Phi }_n^{^{}}(v)=\frac{2}{\pi }\sqrt{1v^2}=\mathrm{\Phi }^{^{}}(v)$$
(23)
which is $`n`$ independent due to the exact cancellation of the $`\mathrm{sin}`$ and $`\mathrm{cos}`$ terms in (20). Finally, by simple integration we obtain $`m(n,t)=\mathrm{\Phi }(n/t)`$ with the scaling function

$$\mathrm{\Phi }(v)=\{\begin{array}{cc}1/2\hfill & v<1\\ \frac{1}{\pi }[v\sqrt{1v^2}+\mathrm{arcsin}v]\hfill & 1<v<1\\ 1/2\hfill & v>1\end{array}$$
(24)
This has to be compared with the $`XX`$ chain result racz2  $`\frac{2}{\pi }\mathrm{arcsin}v`$ and $`\pm 1`$ outside the causal region. Contrary to the $`XX`$ chain which has a conserved dynamics (the total z-component of the magnetization is a constant of motion) in the Ising quantum chain there is a transient regime where the local magnetization relaxes faster than $`t^1`$ toward the stationary value $`\pm 1/2`$ and then only the residual kink spreads as in the $`XX`$ chain. The results are shown in figure 1 where the inset describes the initial transient regime.

## 4 Droplet-like initial state

Let us consider now the following initial state

$$|\mathrm{\Psi }=|\mathrm{}\mathrm{}$$
(25)
with $`|=|_{}^{}{}_{}{}^{L}`$, that is a droplet of $`L`$ down spins inside a bath of up spins, both interacting and evolving with the quantum Hamiltonian $`H`$. This can be considered as a toy model for a quantum system (the midle part) coupled to some environnement (the external part), both governed by the same microscopic interactions and one can study how the system part relaxes due to the coupling to the external degrees of freedom. We start with a one spin droplet within the Ising model. In this case, using (17) together with (25), the Ising transverse magnetization is given by

$$m(l,t)=\frac{1}{2}+\frac{1}{4t}J_1(4t)+\frac{1}{t}\mathrm{\Phi }_l^{^{}}(l/t)$$
(26)
where $`\mathrm{\Phi }_l^{^{}}(v)`$ is the function introduced in the previous section. For $`v>1`$ the magnetization is dominated by the first two terms since then the function $`\mathrm{\Phi }_l^{^{}}(l/t)`$ is exponentially small. On the other hand for $`v<1`$, after the faster relaxation toward $`1/2`$ a scaling regime emerges for the local excess magnetization, that is

$$m^c(l,t)m(l,t)1/2=t^1\mathrm{\Phi }^{^{}}(\frac{l}{t})$$
(27)
where $`\mathrm{\Phi }^{^{}}(v)`$ is given by (23).

More generaly, for a droplet of size $`L`$, the transverse magnetization at time $`t`$ is given by

$$m(l,t)=\frac{1}{2}+\frac{1}{4t}J_1(4t)+\frac{1}{t}\underset{k=L/2}{\overset{L/2}{}}\mathrm{\Phi }_{lk}^{^{}}((lk)/t).$$
(28)
In the light-cone the excess magnetization is given to the dominant order in $`t^1`$ by

$$m^c(l,t)=t^1_{L/2}^{L/2}\mathrm{\Phi }^{^{}}((lk)/t)dk=_{l/tL/2t}^{l/t+L/2t}\mathrm{\Phi }^{^{}}(u)du$$
(29)
so that finally in the scaling regime $`lL`$ we have simply

$$m^c(l,t)=\frac{L}{t}\mathrm{\Phi }^{^{}}(\frac{l}{t})=\frac{2L}{\pi t}\sqrt{1\left(\frac{l}{t}\right)^2}.$$
(30)
For $`l𝒪(L)`$, with $`J_n(z)\sqrt{2/\pi z}\mathrm{cos}(zn\pi /4\pi /4)`$ for large $`z`$, the local magnetization excess is simply $`2L/\pi t`$ plus subdominant corrections. Then the total magnetization remaining inside the initial droplet region is

$$M^c(t)=_Lm^c(l,t)dl=\frac{2L^2}{\pi t}$$
(31)
which is exactly what was obtained in ref. trimper  for the $`XX`$ quantum chain. As in the $`XX`$ case, where the total magnetization is conserved, something similar happens in the Ising case. If one considers the total magnetization excess at time $`t`$, given by the integral over the whole space, we simply have a constant:

$$_{\mathrm{}}^{\mathrm{}}m^c(l,t)dlL_1^1\mathrm{\Phi }^{^{}}(v)dv=L$$
(32)
where $`L`$ is the residual excess magnetization after the initial transient regime since the up(down) domain relaxes locally toward $`1/2`$($`1/2`$). This means that after the initial loss of magnetization, which takes place on microscopic time scales of order $`t1/h=1`$, the dynamic is conservative. We have a conservative deviation around the stationary value. In fact, one can show that the local magnetization excess satisfy a lattice continuity equation $`_tm^c(l,t)+j(l,t)j(l1,t)=0`$, with the current density $`j(l,t)`$ given by

$`j(l,t)=2{\displaystyle \underset{k=L/2}{\overset{L/2}{}}}J_{2(lk)1}(2t)J_{2(lk)}(2t)`$
$`J_{2(lk)2}(2t)J_{2(lk)+1}(2t)`$ (33)
which is related to the expectation value of $`\mathrm{\Gamma }_{l1}^2\mathrm{\Gamma }_l^2\sigma _{l1}^x\sigma _l^y`$. In the continuum limit, the current is simply expressed as $`j(x,t)=\frac{x}{t}m^c(x,t)`$.

Although, the total residual magnetization in the system part was calculated in ref. trimper  for the $`XX`$ chain, the scaling profile was not considered. Using equations (16) and (17) we have for all values of the transverse field $`h`$

$$m^c(l,t)m(l,t)1=2\underset{k=L/2}{\overset{L/2}{}}J_{lk}^2(t).$$
(34)
In the light-cone, together with the asymptotic expressions for the Bessel functions, we obtain in the scaling regime $`t>lL`$

$$m^c(l,t)=\frac{L}{t}\mathrm{\Psi }\left(\frac{l}{t}\right)$$
(35)
with the scaling function

$$\mathrm{\Psi }(v)=\frac{2}{\pi }\frac{1}{\sqrt{1v^2}}.$$
(36)
One may verify that the integral over the whole space of the local magnetization gives back $`2L`$ as it should be for the conserved dynamics system under consideration. The scaling functions for both Ising and $`XX`$ chains are presented in figure 2, where the analytical results are compared with numerics.

## 5 General initial $`z`$-state

Clearly, for translation invariant Hamiltonians, equation (17) giving the transverse magnetization is a discret convolution product:

$$m(l,t)=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}F_t(lk)S(k)=(F_tS)(l)$$
(37)
with $`S(k)=\mathrm{\Psi }|\sigma _k^z|\mathrm{\Psi }`$. The kernel $`F_t(l)`$ is given in the continuum limit by $`F_t(l)=\frac{1}{t}f(\frac{l}{t})`$ with

$$f_\kappa (v)=\{\begin{array}{cc}\frac{1}{\pi }\left(1v^2\right)^{\kappa 1/2}\hfill & |v|<1\hfill \\ 0\hfill & |v|>1\hfill \end{array}$$
(38)
where the $`\kappa =1`$ refers to the Ising case and $`\kappa =0`$ to the $`XX`$ chain. The local magnetization $`m(x,t)=m_t(v)`$, is then expressed as the convolution product

$$m_t(v)=(S_tf)(v)$$
(39)
with $`S_t(v)=S(tv)`$. For the kink like initial state, we have $`S_t(v)=sgn(v)=12H(v)`$, where $`H(v)`$ is the Heaviside function. For the droplet-like initial state,

$$S_t(v)=1\frac{2L}{t}\left(\frac{t}{L}\right)\mathrm{\Pi }(\frac{tv}{L}),$$
(40)
where $`\mathrm{\Pi }(x)`$ is the caracteristic function of the interval $`[1/2,1/2]`$. In the long time limit, $`tL`$, we have $`S_t(v)=1\frac{2L}{t}\delta (v)`$, so that we recover very simply the results of the previous section.

For a general initial state in the z-direction, the Fourier transform of equation (37) is

$$\stackrel{~}{m}_t(q)=\stackrel{~}{S}_t(q)\stackrel{~}{f}(q)$$
(41)
with

$$\stackrel{~}{f}_\kappa (q)=\frac{1}{\pi }_1^1(1v^2)^{\kappa 1/2}e^{2i\pi qv}𝑑v$$
(42)
so that the kernels in Fourier space are simply given by

$$\stackrel{~}{f}_0(q)=J_0(2\pi q)$$
(43)
for the XX chain and

$$\stackrel{~}{f}_1(q)=\frac{J_1(2\pi q)}{2\pi q}=\frac{1}{2}\left(J_0(2\pi q)+J_2(2\pi q)\right)$$
(44)
for the Ising chain. By inverse Fourier transform, it is possible to obtain the desired magnetization profile in direct space. For exemple, if we consider the modulated initial state $`S(x)=\mathrm{cos}(2\pi x/L)`$, with $`L1`$, we obtain in the long time regime $`tL`$

$$m(x,t)=\mathrm{cos}(2\pi x/L)f_\kappa (2\pi t/L),$$
(45)
that is the modulation does not spread with time but only the amplitude is decreasing as $`t^{1/2\kappa }`$.

Finally, for a homogeneous initial state with $`S(x)=m(0)`$, it is easy to see that $`m(t)=m(0)`$ in the XX case, since the dynamic is conservative, and $`m(t)=1/2m(0)`$ for the Ising chain.

## 6 Summary

We have calculated for the critical Ising and $`XX`$ quantum chains the nonequilibrium transverse magnetization profiles for kink-like and droplet-like initial states. In both cases at large times the magnetization profiles exhibit scaling forms $`t^1F(l/t)`$ which have been obtained analytically and are in excellent agreement with the numerics. The two systems show essentially the same features even if the dynamics of the transverse magnetization are very different, conservative for the $`XX`$ chain and nonconservative for the Ising model. In the Ising case there is a transient regime where the initial magnetization relaxes toward the homogeneously initialy magnetized state stationary value $`\pm 1/2`$. After this initial regime, the system evolves as if the dynamics of the residual transverse magnetization was conservative. The long time relaxation of the transverse magnetization starting with a general initial $`z`$-state is expressed very simply in terms of a convolution product of the initial distribution with a response kernel $`f_\kappa `$ obtained analytically for both XX and Ising chain.

## Appendix: Time evolution

The diagonalisation of the Hamiltonian (5) leads to hinri

$$H=i\underset{q}{}\frac{ϵ_q}{2}\gamma _q^1\gamma _q^2.$$
(46)
In the Fermi operator representation, with $`\eta _q=1/2(\gamma _q^1+i\gamma _q^2)`$ and $`\eta _q^{}`$ the hermitian conjugate, one obtains $`H=_qϵ_q\eta _q^{}\eta _q(1/2)_qϵ_q`$. The time evolution of the Clifford operators is given by $`U_q^{}(t)\gamma _qU_q(t)`$ with

$$U_q(t)=\mathrm{exp}\left(\frac{ϵ_qt}{2}\gamma _q^1\gamma _q^2\right)=\mathrm{cos}\frac{ϵ_qt}{2}+\gamma _q^1\gamma _q^2\mathrm{sin}\frac{ϵ_qt}{2},$$
(47)
which leads to equation (6). Since $`\{\gamma _q^i,\gamma _q^{}^j\}=2\delta _{ij}\delta _{qq^{}}`$, we can write equivalently for equation (6) $`\gamma _q^i(t)=_{j=1}^2\gamma _q^j|\gamma _q^i(t)\gamma _q^j`$, where the symbol $`.|.`$ means the half of the anticommutator.

The time evolution of the $`\mathrm{\Gamma }`$s is then expressed as

$$\mathrm{\Gamma }_k^1(t)=\underset{q}{}\varphi _q(k)\mathrm{cos}(ϵ_qt)\gamma _q^1+\varphi _q(k)\mathrm{sin}(ϵ_qt)\gamma _q^2$$
(48)
and

$$\mathrm{\Gamma }_k^2(t)=\underset{q}{}\psi _q(k)\mathrm{sin}(ϵ_qt)\gamma _q^1+\psi _q(k)\mathrm{cos}(ϵ_qt)\gamma _q^2$$
(49)
with initial values $`\mathrm{\Gamma }_k^1(0)=_q\varphi _q(k)\gamma _q^1`$ and $`\mathrm{\Gamma }_k^2(0)=_q\psi _q(k)\gamma _q^2`$. Reinjecting in this expressions the inverse transforms $`\gamma _q^1=_k\varphi _q(k)\mathrm{\Gamma }_k^1`$ and $`\gamma _q^2=_k\psi _q(k)\mathrm{\Gamma }_k^2`$ one finally arrives at equations (7) with components (8).

Formally, since the anticommutators $`\{\mathrm{\Gamma }_k^i,\mathrm{\Gamma }_l^j\}=2\delta _{ij}\delta _{kj}`$ are all proportional to the identity operator, the set $`\{\mathrm{\Gamma }_k^i\}`$ forms an orthonormal basis of a $`2L`$-dimensional linear vector space $``$ with inner product defined by $`.|.\frac{1}{2}\{.,.\}`$. Hence, every vector $`X`$ has a unique expansion $`X=_{i,k}\mathrm{\Gamma }_k^i|X\mathrm{\Gamma }_k^i`$. The string expression $`X_1X_2\mathrm{}X_n`$, with $`X_j`$, is a direct product vector of the space $`_1_2\mathrm{}_n`$ which decomposition is

$$X_1X_2\mathrm{}X_n=\underset{i_1,k_1,\mathrm{},i_n,k_n}{}\mathrm{\Gamma }_{k_1}^{i_1}|X_1\mathrm{}\mathrm{\Gamma }_{k_n}^{i_n}|X_n\mathrm{\Gamma }_{k_1}^{i_1}\mathrm{}\mathrm{\Gamma }_{k_n}^{i_n}$$
(50)
Using this formalism, the local magnetization at time $`t`$ is given by

$`\sigma _l^z(t)`$ $`=`$ $`i\mathrm{\Gamma }_l^2(t)\mathrm{\Gamma }_l^1(t)`$ (51)
$`=`$ $`i{\displaystyle \underset{i_1,k_1,i_2,k_2}{}}\mathrm{\Gamma }_{k_1}^{i_1}|\mathrm{\Gamma }_l^2(t)\mathrm{\Gamma }_{k_2}^{i_2}|\mathrm{\Gamma }_l^1(t)\mathrm{\Gamma }_{k_1}^{i_1}\mathrm{\Gamma }_{k_2}^{i_2}`$
which is our starting point. One has then to consider the simple time-independant expectation values $`\mathrm{\Psi }|\mathrm{\Gamma }_{k_1}^{i_1}\mathrm{\Gamma }_{k_2}^{i_2}|\mathrm{\Psi }`$, which are easilly obtained in the spin basis using the Jordan-Wigner expressions (3).


format: text

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# Lattice QCD with Dynamical Quarks from the UKQCD Collaboration

## 1 Introduction

In lattice QCD, the quark degrees of freedom are defined on the sites of the 4-dimensional lattice, and the gluonic degrees of freedom are defined on the links between the lattice vertices. This enables a lattice version of the theory to be defined which maintains as many of the symmetries of the continuum theory as possible. (For a reviews of lattice QCD see .)

As in other theoretical field theory techniques, typical quantities of interest can then be expressed as $`n`$-point functions, $`G_n(t)`$, of hadronic operators. Quantities of physical interest, such as hadronic masses, can be extracted from calculations of the 2-point function $`G_2(t)`$ as follows. It can be shown that (in Euclidean space-time),

$$G_2(t)=\underset{i}{}Z_ie^{M_it}Z_0e^{M_0t}\text{as }t\mathrm{}.$$
(1)
The sum is over all states $`|i>`$ with the same quantum numbers as the operators which define the 2-point function, $`G_2(t)`$. Hence the ground state mass of a hadron, $`M_0`$, can be extracted simply by fitting $`G_2(t)`$ to an exponential at sufficiently large times $`t`$.

This is not the end of the story though because $`M_0`$ (and any other quantity extracted from a lattice calculation) is a function of the input parameters of the simulation. These are the coupling strength $`g_0`$, the quark mass $`m`$ and the volume $`L^3`$. Ideally what is required is the continuum limit, $`a0`$ of $`M_0`$ ($`a`$ is the lattice spacing) which corresponds to $`g_00`$ (since QCD is asymptotically free). However, as has been found by several groups (e.g. ), the (dynamical or sea) quark mass $`m^{sea}`$ also has impact on the lattice spacing $`a`$, i.e. $`a=f(g_0,m^{sea})`$.

Another issue regarding lattice QCD is the error which is introduced in the discretisation of the continuum theory. In the conventional approach, the lattice action reproduces the continuum action only up to terms of $`𝒪(a)`$. Over the last several years, lattice groups, including UKQCD, have been using so-called improved versions of the lattice action which have lattice errors of $`𝒪(a^2)`$. While this is an obvious improvement over conventional lattice actions, it does not preclude lattice results being contaminated with lattice artefacts, all-be-it at the $`𝒪(a^2)`$ level.

In order to establish a clean signal it is imperative to fix $`a=`$ const for two reasons: (i) since the lattice calculation leaves the answer correct to $`𝒪(a^2)`$, to keep this error constant, $`a`$ must be fixed; (ii) in order to maintain fixed finite-size effects, $`a`$ must be fixed (simply because the lattice size $`L=Na`$ where $`N`$ is the number of lattice sites along a side). Since $`a=f(g_0,m^{sea})`$ (see above) the requirement that $`a=`$ const defines a “matched” trajectory in the $`(g_0,m^{sea})`$ plane.

The UKQCD Collaboration has embarked upon a study of dynamical quark effects in QCD lattice simulations by simulating along a matched trajectory. This paper presents an overview of this work. See  for a full description.

## 2 Simulation Details

The standard Wilson gauge action was used together with the Clover $`𝒪(a)`$-improved fermion action. The coefficient, $`c_{SW}`$, used in the Clover term was non-perturbatively determined by the Alpha Collaboration .

A range of $`(\beta ,\kappa ^{\mathrm{sea}})`$ values were chosen in order to maintain a constant value of the lattice spacing ($`\beta =6/g_0^2`$). This used the technology of . The parameter values for the simulations are displayed in Table 1. The lattice volume used was $`16^3\times 32`$ throughout.

Table 1 lists also the lattice spacing obtained from the Sommer scale, $`r_0`$ . The first error listed is statistical, and the second (shown as $`{}_{y}{}^{}{}_{}{}^{+x}`$) is the systematic error from variations in the fit used for the static quark potential. The central values quoted were obtained using all potential data satisfying $`\sqrt{2}𝒓8`$. It can be seen that the last four simulations listed (i.e. those at $`\kappa ^{\mathrm{sea}}=0.1350,0.1345,0.1340`$ and $`0`$) are matched to within errors, with the $`\kappa ^{\mathrm{sea}}=0`$ simulation corresponding to a quenched run.

The simulations at $`\kappa ^{\mathrm{sea}}=0.1355`$ and $`0.13565`$ were performed in order to study lighter sea quark masses and do not lie on the above matched trajectory.

Full details of autocorrelation times and other algorithmic issues can be found in .

## 3 The static potential

The static quark potential was determined for all our ensembles using the method originally proposed in  and using a variational basis of “fuzzed” links .

Figure 1 plots the static potential in units of $`r_0`$. The zero of the potential has been set at $`r=r_0`$. The data are well described by the universal bosonic string model potential  which predicts

$`\left[V(r)V(r_0)\right]r_0`$ $`=`$ $`(1.65e)\left({\displaystyle \frac{r}{r_0}}1\right)`$ (2)
$``$ $`e\left({\displaystyle \frac{r_0}{r}}1\right).`$
Of course, the fact that the scaled potential measurements all have the same value and slope at $`r=r_0`$ simply reflects the definition of $`r_0`$. Figure 2 shows the deviations from this model potential for the matched ensembles. Here $`e=\pi /12`$ .

Overall there is no discernable difference between the ensembles at distance $`rr_0`$. Furthermore, the data follow the string model very well. However, at shorter distances, $`r<0.5r_0`$, there is a deviation from the string model, and a variation amongst the ensembles. This seems to be systematic in the sea quark mass – the deviation from the string model increases as $`m^{sea}`$ decreases. In fact, careful correlated fits of the potential show that the parameter $`e`$ in Eq.(2) increases by 18$`{}_{10}{}^{}{}_{}{}^{+13}`$% in going from the quenched to $`\kappa ^{\mathrm{sea}}=.13500`$ data. We note that the ensembles in Figure 2 are matched, and therefore we can exclude lattice systematics from the effects that we have observed. (Similar findings in the case of two flavours of Wilson fermions have been reported by the SESAM-T$`\chi `$L collaboration  where an increase of $`1633\%`$ was found.) Finally we note that there is no evidence of string breaking in our static quark potential. However the distance scales covered $`r<\mathrm{\hspace{0.33em}1.3}fm`$ is not large.

## 4 Hadronic Spectrum

In this section one of our main aims will be to uncover unquenching effects in the light hadron spectrum. Because we have a matched data set, any variation amongst our ensembles can be attributed to unquenching effects. However, the task of identifying variations is likely to be hard for those quantities which are primarily sensitive to physics at the same scale as that used to define the matching trajectory in the $`(\beta ,\kappa ^{\mathrm{sea}})`$ parameter space ($`r_0`$ in this case). This is expected to be the case for the hadron spectrum considered here where the quark masses are still relatively heavy.

Two-point hadronic correlation functions were produced for each of the ensembles using interpolating operators for pseudoscalar, vector, nucleon and delta channels as described in . Mesonic correlators were constructed using both degenerate and non-degenerate valence quarks, whereas only degenerate valence quarks were used for the baryonic correlators. Full details of the fitting procedure can be found in .

### 4.1 The J parameter

In Figures 3 and 4 the vector meson masses and hyperfine splittings are plotted against the corresponding pseudoscalar masses for all the datasets. It is difficult to identify an unquenching signal from these plots - the data seem to overlay each other. Note that in , it was reported that there was a tendency for the vector mass to increase as the sea quark mass decreases (for fixed pseudoscalar mass). The observations for the present matched dataset imply that this may have been due to either an $`𝒪(a)`$ effect (since the dataset in  was not fully improved at this level) or a finite volume effect. The conclusion therefore is that it is important to run at a fixed $`a`$ in order to disentangle unquenching effects from lattice artifacts or finite volume effects.

A possible explanation for the lack of convincing unquenching effects in our meson spectrum is the following. Our matched ensembles are defined to have a common $`r_0`$ value, so any physical quantity that is sensitive to this distance scale (and the static quark potential itself) will also, by definition, be matched. Our mesons, because they are composed of relatively heavy quarks, are examples of such quantities, and this is a possible reason why there is no significant evidence of unquenching effects in the meson spectrum.

A further point regarding hyperfine splitting in Figure 4 is that the lattice data for the matched ensembles tends to flatten as the sea quark mass decreases. (The quenched data has a distinctly negative slope, whereas the $`\kappa ^{\mathrm{sea}}=0.1350`$ data is flat.) Thus the lattice data is tending towards the same behaviour as the experimental data which lies on a line with positive slope (independent of the value used for $`r_0`$). This behaviour is apparently spoiled by the unmatched run with $`\kappa ^{\mathrm{sea}}=0.1355`$ (see Figure 4) which has a clear negative slope. However, the $`\kappa ^{\mathrm{sea}}=0.1355`$ data does not satisfy the finite volume bound of , and therefore we can attribute the trend in this data to a lattice artefact.

We now study the $`J`$-parameter defined as

$$J=M_V\frac{dM_V}{dM_{PS}^2}|_{K,K^{}}.$$
(3)
In the context of dynamical fermion simulations, this parameter can be calculated in two ways. The first is to define a partially quenched $`J`$ for each value of the sea quark mass. In this case, the derivative in (3) is with respect to variations in the valence quark mass (with the sea quark mass fixed). The second approach is to define $`J`$ along what we will term the ‘unitary’ trajectory, i.e. along $`\kappa ^{\mathrm{sea}}=\kappa ^{\mathrm{val}}`$. In Table 2, the results from both methods are given. These values of $`J`$ are around 25% lower than the experimental value $`J_{expt}=0.48(2)`$.

Finally we note that the physical value of $`J`$ (i.e. that which most closely follows the procedure used to determine the experimental value of $`J_{expt}=0.48(2)`$), should be obtained from extrapolating the results from the first approach to the physical sea quark masses. We call this the third approach. In order to perform this extrapolation, we extrapolate the three matched dynamical $`J`$ values obtained from the first approach linearly in $`(M_{PS}^{\mathrm{unitary}})^2`$ to $`(M_{PS}^{\mathrm{unitary}})^2=0`$. $`M_{PS}^{\mathrm{unitary}}`$ is the pseudoscalar meson mass at the unitary point. The value for $`J`$ from the third approach is presented in Table 2 and we note that it is approaching the experimental value for $`J`$.

The results from all three approaches are plotted in Figure 5, together with the experimental result. There is some promising evidence that the lattice estimate of $`J`$ increases towards the experimental point as the sea quark mass decreases (see the $`J`$ value from approaches 1 and 3).

Recently there has been a proposed ansatz for the functional form of $`M_V`$ as a function of $`M_{PS}^2`$ . Although this ansatz would be interesting to pursue, all our data have $`M_{PS}/M_V>\mathrm{\hspace{0.33em}0.6}`$, and for this region, the ansatz of  is linear to high precision. Therefore we have chosen to interpolate our data with a simple linear function and await more chiral data before using the ansatz of .

### 4.2 Lattice spacing

This subsection presents a determination of $`a`$ from the meson spectrum which complements that from $`r_0`$.

A common method of determining $`a`$ from the meson spectrum uses the $`\rho `$ mass. However, this requires the chiral extrapolation of the vector meson mass down to (almost) the chiral limit which, as was discussed in the previous subsection, may be problematic. An alternative method of extracting the lattice spacing using the vector meson mass at the simulated data points (i.e. without any chiral extrapolation) was given in . Using this method, we obtain the lattice spacing values as shown in Table 1 labelled $`a_J`$. Note that these are in general 10-15% larger than the values from Section 3 where the lattice spacing was determined from $`r_0`$. A possible explanation for this discrepancy is that the potential and mesonic spectrum are contaminated with different $`𝒪(a^2)`$ errors (or that the value $`r_0=0.49`$ fm is 10-15% too small!).

In order to investigate unquenching effects in the meson spectrum, we define the quantity

$$\delta _{i,j}(\beta ,m^{sea})=1\frac{a_i(\beta ,m^{sea})}{a_j(\beta ,m^{sea})},$$
(4)
where $`a_i`$ is the lattice spacing determined from the physical quantity $`i=\{M_\rho ,M_K,f_\pi \mathrm{}\}`$. Note that when $`\delta _{i,j}=0`$, the lattice prediction of $`M_i`$ with scale taken from $`M_j`$ agrees with experiment. Thus $`\delta `$ is a good parameter to study unquenching effects. We expect that $`\delta _{i,j}(\beta ,m^{sea})=𝒪(a^2)`$ since we are working with a non-perturbatively improved clover action.

In Figure 6, $`\delta _{i,j}`$ is plotted against $`(aM_{PS}^{\mathrm{unitary}})^2`$ for the matched datasets. In this plot we have fixed $`j=r_0`$ and the various physical quantities $`i`$ are $`\sqrt{\sigma }`$ (the string tension) and the hadronic mass pairs $`(M_K,M_K)`$ & $`(M_\rho ,M_\pi )`$. The method used to determine the scale $`a_i`$ from these mass pairs is that of . It is worth noting that the experimental point on this same plot would occur at an $`x`$co-ordinate (depressingly) of $`(aM_{PS}^{\mathrm{unitary}})^2=(aM_\pi )^2200`$.

Figure 6 does not show signs of unquenching for quantities involving the hadronic spectrum i.e. the mass pairs $`(M_K,M_K)`$ & $`(M_\rho ,M_\pi )`$. However, there is evidence of unquenching effects when comparing the scale from $`r_0`$ with that from $`\sqrt{\sigma }`$ since the quenched value of $`\delta _\sqrt{\sigma }`$ is distinct from the dynamical values.

### 4.3 Edinburgh Plot

In Table 1 the ratios $`M_{PS}/M_V`$ are displayed for the unitary case $`\kappa ^{\mathrm{sea}}=\kappa ^{\mathrm{val}}`$. As can be seen the simulated data is a long way from the experimental value $`M_\pi /M_\rho =0.18`$. Figure 7 shows the ‘Edinburgh plot’ ($`M_N/M_V`$ v.s. $`M_{PS}/M_V`$) for all the data sets. There is no significant variation within the dynamical data as the sea quark mass is changed, but the dynamical data does tend to lie above the (matched) quenched data. This latter feature may be indicative of finite volume effects since these are expected to be larger in full QCD compared to the quenched case .

## 5 Chiral Extrapolations

In  we used 3 approaches to perform the chiral extrapolations of hadron masses: “Pseudo-Quenched”; “Unitary Trajectory”; and a “Combined Chiral Fit”. In this publication we will refer only to the last approach. We take

$$\widehat{M}(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{val}})$$

$$=A(\kappa ^{\mathrm{sea}})+B(\kappa ^{\mathrm{sea}})\widehat{M}_{PS}(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{val}})^2$$

$$=A_0+A_1\widehat{M}_{PS}(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{sea}})^2$$

$$+\left[B_0+B_1\widehat{M}_{PS}(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{sea}})^2\right]\widehat{M}_{PS}(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{val}})^2,$$

using the nomenclature $`\widehat{M}aM`$. The first argument of $`M(\kappa ^{\mathrm{sea}};\kappa ^{\mathrm{val}})`$ refers to the sea quark and the second to the valence quark.

The results of these extrapolations are shown in Table 3. We stress that this functional form for the extrapolation is not motivated by theory, but is used as a numerical analysis technique in order to test for evidence of unquenching effects. As can be seen from Table 3, the parameters $`A_1`$ and $`B_1`$ are compatible with zero (to $`2\sigma `$) and therefore we conclude that there is no evidence of unquenching effects (i.e. there is no statistical variation in the fit parameters $`A`$ and $`B`$ with sea quark mass $`\kappa ^{\mathrm{sea}}`$).

## 6 Conclusions

This paper attempts to uncover unquenching effects in the dynamical lattice QCD simulations at a fixed (matched) lattice spacing (and volume) and various dynamical quark masses. This approach allows a more controlled study of unquenching effects without the possible entanglement of lattice and unquenching systematics.

We see some sign of unquenching effects in the static quark potential at short distance, but no significant sign of unquenching effects in the meson spectrum. This is presumably since our dynamical quarks are relatively massive, and so the meson spectrum is dominated by the static quark potential. This potential is, by definition, matched amongst our ensembles at the hadronic length scale $`r_0`$, and so any variation of the meson spectrum within our matched ensemble must surely be a “higher” order unquenching effect which is beyond our present statistics.

It is interesting to note that other work (using the same ensembles) has shown interesting unquenching effects in the glueball and topological sector .

## 7 Acknowledgements

The author wish to thank all of his collaborators in UKQCD. The support of the Particle Physics and Astronomy Research Council is gratefully acknowledged.


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# Scissors modes in triaxial metal clusters

## I Introduction

The scissors mode in nuclei is a small-angle collective rotation of a deformed proton cloud against the complementing deformed neutron cloud. It thus belongs to the basic magnetic orbital dipole excitations. A rotation-like character of the mode assumes that it exists only in the systems with broken spherical symmetry. Early theoretical predictions are found in Refs. Iu\_M1 ; LS\_M1  and its first experimental observation was reported in Ref. richter . For a review see Ref. I97 . Since then, the scissors mode has also been discussed in other deformed systems, for example in quantum dots BE\_QD , Bose-Einstein condensates BE\_M1 , and last not least in metal clusters lipparini\_PRL ; Ne\_PRL . In the case of deformed metal clusters, the mode is viewed as a rotation-like collective oscillations of the electron cloud against the ionic background. There exist already a few theoretical considerations on that topic, early estimates from a collective perspective lipparini\_PRL , RPA calculations with a phenomenological Woods-Saxon potential Ne\_PRL , and fully detailed RPA calculations using density-functional theory and jellium for the ionic background Ne\_next . The relation of scissors modes to orbital magnetism had been discussed in Refs. lipparini\_PRL ; Ne\_PRL ; Ne\_next ; Ne\_Rich ; FPR . Experimental access to scissors modes in clusters is yet an unresolved problem Duval  (see also discussion in Ref. Ne\_next ). Nevertheless, or just because of that, further theoretical investigations are worthwhile in order to elucidate the nature of these modes and their key features.

It is the aim of this paper to present a theoretical investigation of scissors mode in Na clusters using time-dependent density functional theory for the electrons and fully detailed ionic background. We will consider in particular the triaxial clusters $`\mathrm{Na}_{12}`$ and $`\mathrm{Na}_{16}`$. These two test cases provide several interesting features. As triaxial clusters, they have deformation in all three spatial directions and thus should display three distinct scissors modes. On the other hand, the single-particle excitation spectra are most diffuse in these soft systems which may give rise to strong fragmentation. Both clusters have spin-polarized and axially symmetric isomers which give rise to crosstalk with the spin-dipole mode which is energetically very close to the scissors mode. (The dipole and spin-dipole excitation spectra in $`\mathrm{Na}_{12}`$ had been studied extensively in Ref. spin\_na12 .) The axial isomers allow also a direct comparison between scissors modes in axial versus triaxial shapes. We will investigate the impact of ionic structure on the scissors modes in two ways: first, we compare the triaxially deformed test cases with the results of the smooth jellium model, and second, we consider as a complementing example the nearly spherical $`\mathrm{Na}_{9}^{}{}_{}{}^{+}`$ with full ionic structure. The test case of axially symmetric $`\mathrm{Na}_{11}^{}{}_{}{}^{+}`$ with jellium background is used to disentangle the various (counteracting) parts of the interaction, which compose the final prediction of the frequency of the mode.

## II Framework

The electron cloud of the clusters is described by density-functional theory (DFT) at the level of the time-dependent local-density approximation (TDLDA) using actually the density functional of Ref. GunLun . The coupling of ions to electrons is described by a local pseudo-potential which has been proven to yield correct ground state and optical excitation properties of simple sodium clusters kuemmel . The electronic wavefunctions are represented on an equidistant grid in three-dimensional coordinate space. The ground state solution is found by iterative relaxation. The time evolution is done by the time-splitting method. For details see the review ownrw .

To compute the spectral distributions, we employ spectral analysis after TDLDA propagation ownrw ; bigax1 . This technique which had been developed and much applied for studying dipole resonances ownrw ; bigax1 ; yabana  is equally well adapted to the present case of the scissors mode. The dedicated initialization of the scissors channel is achieved by rotating the ground-state electron cloud by a small angle out of the equilibrium. The subsequent dynamics is analyzed with the orbital angular moment $`<\widehat{L}_i>`$ which is the appropriate observable for the orbital M1 strength. Crosstalk between the principal axes of the cluster is very small. Thus rotation about the $`x`$-axis (using $`\widehat{L}_x`$ as a generator) explores the dynamics of $`\overline{L}(t)=\widehat{L}_x`$ and similarly for $`y`$ and $`z`$. We follow the time evolution for 200 fs. The Fourier transform of $`\overline{L}(t)`$ provides the spectral strength distribution of orbital M1 strength. We also study the crosstalk to other modes. This is done simply by taking a protocol of the dipole moments $`\widehat{D}_ir_i`$ as well as spin-dipoles $`S_ir_i\widehat{\sigma }_0`$ (where $`\widehat{\sigma }_0`$ is the Pauli spin matrix along quantization direction) and Fourier transforming them. In that case, we consider the spectral power distribution which is the sum of squared absolute values of the respective Fourier transforms. For a more detailed discussion of the spin-dipole see Ref. spin\_na12 .

The global deformation of the cluster ionic background is crucial for the scissors excitations lipparini\_PRL ; Ne\_PRL . It is characterized by the dimensionless quadrupole moments recoupled to the total deformation $`\beta `$ and triaxiality $`\gamma `$:

$`\beta =\sqrt{\beta _{20}^2+2\beta _{22}^2},\gamma =\text{atan}{\displaystyle \frac{\sqrt{2}\beta _{22}}{\beta _{20}}},`$
$`\beta _{2m}={\displaystyle \frac{4\pi }{5N_I}}{\displaystyle \frac{\overline{r^2Y_{2m}}}{\overline{r^2}}}`$ (1)
where $`N_I`$ is the number of ions (atoms). The definition of the $`\beta _{2m}`$ contains a simple classical averaging over the ionic positions.

In order to check the impact of ionic structure, we also use, as an alternative to the detailed ionic background, the soft jellium model SJ  for the ionic density

$`\rho _I(𝐫)`$ $`=`$ $`{\displaystyle \frac{\rho _{I0}}{1+exp((rR(\mathrm{\Theta }))/\alpha )}},`$ (2)
$`R(\mathrm{\Theta })`$ $`=`$ $`R_0\left(1+{\displaystyle \underset{m=0,\pm 2}{}}\delta _{2m}Y_{2m}(\mathrm{\Theta })\right)`$ (3)
where $`R_0=Cr_sN_I^{1/3}`$, $`r_s=3.96\mathrm{a}_0`$ is the Wigner-Seitz radius, the coefficient $`C`$ is adjusted to ensure volume conservation $`𝑑𝐫\rho _i(𝐫)=N_I`$, $`\rho _{I0}=3/(4\pi r_s)`$ is the bulk density. The diffuseness $`\alpha `$ of the jellium surface allows to achieve a good reproduction of the empirical optical properties SJ ; alonso\_diff . It can be justified by folding a steep jellium drop with a local ionic pseudo-potential SJ . We choose the diffuseness $`\alpha =1\mathrm{a}_0`$. The generating deformation parameters $`\delta _{20}`$ and $`\delta _{22}=\delta _{22}`$ are adjusted to give the intended deformations $`\beta `$ and $`\gamma `$ according to Eq. (II). The averaging in Eq. (II) then becomes a weighted integration over the jellium density $`\rho _I`$.

## III Basic aspects of scissors mode

Before proceeding to the fully detailed TDLDA calculations, it is worthwhile to look at macroscopic features of the scissors mode as well as to present its simple microscopic view in terms of a deformed shell model.

### III.1 Collective picture of rotational vibrations

In a collective picture, the scissors mode can be viewed as small-angle rotations of the spheroid of valence electrons against the spheroid of ions (see Fig. 1 , part a)). More precisely, the displacement field of this mode consists out of a rigid rotation of the electrons against the positive ionic background plus a compensating quadrupole term which serves to tune vanishing velocity at the surface lipparini\_PRL  (see Fig. 1 , part b)).:

$$\stackrel{}{u}(\stackrel{}{r})=\stackrel{}{\mathrm{\Omega }}\times \stackrel{}{r}+\beta (1+\beta /3)^1(yz).$$
(4)
The distortion of the momentum Fermi sphere generates a restoring force leading to rotational oscillations which constitute the scissors mode lipparini\_PRL .

The mode is characterized by low-energy oscillations with strong magnetic dipole transitions to the ground state. In axial clusters, the mode is specified by the states $`|\mathrm{\Lambda }^\pi =1^+>`$ where $`\mathrm{\Lambda }`$ is the projection of the orbital moment onto the symmetry axis z and $`\pi `$ is the space parity. The corresponding energy and magnetic strength are lipparini\_PRL ; Ne\_PRL

$$\omega _{M1}\frac{2}{r_s^2}N_e^{1/3}\beta $$
(5)
$`B(M1)`$ $`=`$ $`41^+\widehat{L}_x0^2\mu _b^2`$
$`=`$ $`{\displaystyle \frac{2}{3}}\omega _{M1}N_e\overline{r^2}\mu _b^2`$
$``$ $`N_e^{4/3}\beta \mu _b^2`$
where $`N_e`$ is the number of valence electrons (we use here natural units $`m_e=\mathrm{}=c=1`$). The value $`B(M1)`$ stands for summed strength of the degenerated x- and y-branches. The z-branch has vanishing strength for symmetry reasons. It is worth noting that $`B(M1)`$ does not depend on $`r_s`$ and so is the same for different metals.

In triaxial clusters, the scissors mode splits into three branches with the frequencies lipparini\_PRL

$$\omega _{M1}^i=\omega _{M1}\left(\begin{array}{c}\mathrm{cos}\gamma +\frac{1}{\sqrt{3}}\mathrm{sin}\gamma \\ \mathrm{cos}\gamma \frac{1}{\sqrt{3}}\mathrm{sin}\gamma \\ \frac{2}{\sqrt{3}}sin\gamma \end{array}\right)$$
(7)
and the strengths

$`B^i(M1)`$ $`=`$ $`{\displaystyle \frac{1}{3}}\omega _{M1}^iN_e\overline{r^2}\mu _b^2`$ (8)
$`=`$ $`{\displaystyle \frac{1}{2}}B(M1)\left(\begin{array}{c}\mathrm{cos}\gamma +\frac{1}{\sqrt{3}}\mathrm{sin}\gamma \\ \mathrm{cos}\gamma \frac{1}{\sqrt{3}}\mathrm{sin}\gamma \\ \frac{2}{\sqrt{3}}sin\gamma \end{array}\right)`$
where vectors run over $`i=x,y,z`$ components. The estimates show that both the frequencies and strengths are proportional to deformation $`\beta `$, which reflects the fact that collective scissors modes can exist only in deformed systems. This feature may serve as an additional indicator of quadrupole deformation in clusters. The scissors mode has been already observed in several systems with different physical nature (nuclei, Bose condensate, quantum dots). This means that the mode is a general dynamical phenomenon persistent for deformed two-component systems. It is interesting to note that there is another kind of universal orbital magnetic mode, the twist M2 mode, which has been recently predicted in clusters twistPRL . The twist may exist in systems of any shape and it is the strongest multipole magnetic mode in medium and large spherical alkali metal clusters twistPRL .

### III.2 M1 transitions in the deformed shell model

In order to see which single electron states are the most relevant in building the scissors mode, we check the structure of the transition in the framework of the Clemenger-Nilsson model NilCle ; DeHeer . The major shells $`𝒩`$ of the spherical oscillator remain a useful sorting scheme for slightly deformed clusters. Taking into account that $`𝒩`$ is connected with the space parity of the levels inside the shell as $`\pi =(1)^𝒩`$, one may immediately conclude that $`\mathrm{\Lambda }^\pi =1^+`$ scissors mode has to be mainly generated by low-energy $`\mathrm{\Delta }𝒩=0`$ transitions inside the valence shell and high-energy $`\mathrm{\Delta }𝒩=2`$ transitions through two shells.

More information can be obtained from the expression for the orbital M1 transition element which in axially deformed clusters has the form

$`\mathrm{\Psi }_p|\widehat{L}_{+1}|\mathrm{\Psi }_h=\frac{1}{2}\delta _{\pi _p,\pi _h}^{}\delta _{\mathrm{\Lambda }_p,\mathrm{\Lambda }_h+1}^{}`$ (9)
$`{\displaystyle \underset{nL}{}}a_{nL}^pa_{nL}^h\sqrt{L(L+1)\mathrm{\Lambda }_h(\mathrm{\Lambda }_h+1)}.`$
Here, the wave function of a particle ($`\nu =p`$) or hole ($`\nu =h`$) deformed state $`\mathrm{\Psi }_{\nu =𝒩n_z\mathrm{\Lambda }}=_{nL}a_{nL}^\nu R_{nL}(r)Y_{L\mathrm{\Lambda }}(\mathrm{\Omega })\chi _{1/2\nu }`$ is written as a superposition of spherical $`(nL)`$-configurations in which $`n`$ stands for the number of radial nodes; $`n_z`$ labels the projection of the principle shell number $`𝒩=n_x+n_y+n_z`$ into $`z`$-axis. Eq. (9) shows that the scissors mode is generated by $`\mathrm{\Lambda }_p=\mathrm{\Lambda }_h\pm 1`$ transitions between wave function components belonging to one and the same spherical $`(nL)`$-configuration. In spherical systems $`(nL\mathrm{\Lambda })`$-states belonging to such configuration are degenerate while in deformed systems these states are energetically split and so may be connected by M1 transitions with non-zero energies. This is just the origin of the scissors mode. Obviously, the energy scale of the scissors mode is determined by the deformation energy splitting and so is rather small. This explains predominantly low-energy ($`\mathrm{\Delta }𝒩`$=0) character of the scissors mode. Just the low-energy branch exhausts most of the scissors $`B(M1)`$ strength. The high-energy ($`\mathrm{\Delta }𝒩`$=2) branch of the mode carries much weaker strength since the particle states involved into ($`\mathrm{\Delta }𝒩`$=2) transitions include only small fractions of $`(nL)`$-configurations from the valence shell.

One may show Ne\_PRL  that in the harmonic oscillator space the M1 transition matrix element is proportional to the matrix element of the quadrupole operator $`r^2Y_{21}`$. This indicates a coupling between the high-energy ($`\mathrm{\Delta }𝒩`$=2) branch of scissors mode and electric $`\lambda \mu =21`$ quadrupole plasmon in deformed clusters Ne\_PRL .

Note that in spherical clusters the M1 transitions connect degenerated states from one and the same $`(nL)`$-configuration. These transitions have zero energy and, therefore, the scissors mode in spherical jellium clusters is absent. The ionic structure destroys the spherical symmetry even at zero global deformation $`\beta =0`$ and thus allows some $`\widehat{L}_{\pm 1}`$ -response in such clusters. It remains to be seen how strong this effect is in actual calculations.

Eq. (9) hints that the strength of the scissors modes increases with the orbital moments $`L`$ which are involved. Besides that, low azimuthal quantum numbers $`\mathrm{\Lambda }`$ favor the mode. In heavy clusters high orbital moments are accessible and thus these clusters can exhibit strong orbital effects Ne\_PRL . Already at $`N_e300`$ the magnetic strength $`B(M1)`$ can reach impressive value of 300-400 $`\mu _b^2`$. The RPA calculations confirm the trend (5) for the frequency but reveal in light clusters considerable fluctuations around the trend (III.1) for the strength Ne\_PRL ; Ne\_next . These fluctuations are due to quantal shell effects. Finally, it is worth to mention that the scissors mode determines van Vleck paramagnetism and leads to strong anisotropy of orbital magnetic susceptibility lipparini\_PRL ; Ne\_PRL ; Ne\_next ; Ne\_Rich .

### III.3 Preparatory example

As a first example, we consider the simple case of a strictly axial cluster. To this end we chose $`\mathrm{Na}_{11}^{}{}_{}{}^{+}`$ with a soft jellium background (generating deformation $`\delta _{20}=0.38,\gamma =0`$). The symmetry allows only degenerate $`x`$\- and $`y`$-scissors modes. The associated spherical valence shell (2s,1d) consists of 4 levels: $`𝒩n_z\mathrm{\Lambda }=`$ 220, 211, 202 and 200. In $`\mathrm{Na}_{11}^{}{}_{}{}^{+}`$, the Fermi level 220 is fully occupied and the other three levels remain empty. The only possible scissors transition is $`220211`$. The low density of particle-hole ($`1ph`$) excitations reduces fragmentation of the M1 strength and thus one has only one pronounced scissors peak, the ideal scenario for a first exploration. The upper panel of Fig. 2 shows the spectral distribution of M1 strength. The full line is the result from the linearized TDLDA calculations Ne\_next ; Ne\_AP  with full interaction. We use this clean test case to identify the various contributions of the residual interaction. The ground state is always computed with the full energy functional. But for the excitation spectrum, we consider also the terms of the residual interaction separately. One finds in the upper panel the spectrum for the cases of no residual interaction at all (unperturbed $`1ph`$ response) and of pure Coulomb. The Coulomb interaction is strongly repulsive (like for the dipole mode) and results in a strong blue shift of the unperturbed strength. The blue shift for the total residual interaction is much smaller. This is due to the strongly attractive residual interaction from the exchange-correlation part of the functional. In fact, the exchange-correlation interaction alone produces so much attraction that the scissors mode acquires an imaginary frequency. The mode becomes unstable and is thus missing in the figure.

The lower panel of Fig. 2 shows as a complementing information the radial profile of the residual interaction. The density dependent operator $`Q_{21}(\stackrel{}{r})`$ of multipolarity $`\lambda \mu =21`$ is in fact the (radially averaged) response potential $`(^2E/\rho ^2)\delta \rho `$ where $`\delta \rho `$ is the transition density and $`E`$ is the energy functional. The plot shows the full residual interaction as well as its two separate contributions. Repulsive parts are negative in this representation. One sees nicely that Coulomb is strongly repulsive, exchange-correlation is attractive and the total effect is a moderate repulsion. After all we see that the net residual interaction is composed from two counteracting pieces. This inhibits any general statement about the expected shift. Blue shift as well as red shift can emerge depending on the actual transition density. But one can predict that the total residual interaction will always be rather small (with possible exceptions in special cases).

## IV Results and discussion

### IV.1 $`\mathrm{Na}_{12}`$: global deformation versus ionic structure

Figure 3 shows for $`\mathrm{Na}_{12}`$ the scissors strength, i.e. the Fourier transformed signal $`\overline{L}_i(t)`$, as computed from real time TDLDA (section II). The spin-saturated triaxial ground state and spin-polarized axial isomer are considered with both ionic and jellium backgrounds. Triaxiality mixes the states with different $`\mathrm{\Lambda }`$ but still conserves the space parity. The ionic background makes the states parity mixed as well.

The spectra for the triaxial ground state (left lower panel) show the modes $`L_x`$, $`L_y`$, and $`L_z`$. The $`z`$-mode has one dominant peak at the low-energy end. Two other modes are strongly fragmented. A quick glance at the lower insert explains this. The density of $`1ph`$ states is very large in this neutral and triaxial cluster and thus spectral fragmentation is very likely. The lower end of the spectrum coincides with the lowest $`1ph`$ excitation which hints that the net effect of the residual interaction is rather weak. A simplified axial treatment can roughly explain the origin of three main peaks in x- and y-responses: in $`\mathrm{Na}_{12}`$ the Fermi level is one-half occupied level $`𝒩n_z\mathrm{\Lambda }=`$211 and within the valence (2s-1d)- shell there should be three main scissors transitions: $`220211`$, $`211202`$, and $`211200`$.

Note also the M1 strength around 3 eV. This is the high-energy branch of the scissors mode. It emerges from the scissors transitions through two quantum shells $`(\mathrm{\Delta }𝒩=2)`$ as mentioned in subsection III.2. This branch exhibits a coupling to the $`\lambda \mu =21`$ component of the quadrupole plasmon Ne\_PRL . The energy range coincides perfectly with the position of the quadrupole plasmon around 3 eV (it is placed approximately at $`\sqrt{6/5}`$ times the frequency of the Mie plasmon which is here around 2.8 eV). The strength is strongly fragmented because the weakly bound triaxial $`\mathrm{Na}_{12}`$ has a high density of $`1ph`$ states in this energy region (actually not shown in the figure).

The upper left panel of Fig. 3 shows results for a comparable jellium background. For this aim, we have computed the global deformation of the ionic configuration. This yields $`\beta =0.55`$ and $`\gamma =17^o`$. The jellium background is tuned to have precisely the same deformation. The $`1ph`$ states start now at much lower energy since the energy gap at the Fermi surface is lower than with an explicit ionic configuration. This has two reasons: the jellium model is less bound here and we are not perfectly in the minimum of the jellium deformation energy surface, which does not coincide with the deformation associated to the case with explicit ions. Consequently, the whole spectra are shifted to lower frequencies where the first $`1ph`$ states are now situated. This corroborates again the fact that the residual interaction has a small effect. Moreover, we see by comparison with the $`1ph`$ spectra that the residual interaction can act both ways, repulsive or attractive. It is interesting to note that, in spite of the strong general downshift as compared to the case with detailed ionic background, the relation amongst the scissors states (ordering, fragmentation) remains almost unchanged. And the downshift is simply given by the spectral gap in the ground state. This hints that global deformation is the crucial ingredient determining the pattern of the scissors spectra.

The comparison of the $`1ph`$ spectra in the left column of Fig. 3 is puzzling. It looks as if the better bound ionic configuration has the higher density of states. Part of this is indeed the effect that the larger spectral gap compresses the states just above the gap. Another part is generated by the fact that the jellium background is reflection symmetric about all three major planes while the ionic background induces slight symmetry breaking. There are more degeneracy in the jellium spectrum and none at all for the ionic background.

The right panels of Fig. 3 show the same analysis for the first isomer. This configuration is axially symmetric, i.e. $`\gamma =0^o`$, but spin polarized with net spin 2 spin\_na12 . Total deformation is $`\beta =0.58`$, close to the deformation of the triaxial state. The upper right panel (axial jellium model) shows nicely the exact degeneracy of $`x`$ with $`y`$ modes and the absence of the $`z`$ mode. The spectrum is again fragmented in accordance with the high density of $`1ph`$ states. The lower right panel shows results with ionic structure. The $`z`$ mode still nearly disappears. The degeneracy of $`x`$ and $`y`$ modes is somewhat broken because a detailed ionic structure breaks strict axial symmetry. This cluster is axial only in average, i.e. in the sense that $`\gamma =0^o`$. The $`1ph`$ spectra are about at the same position in both cases here and similarly the fully coupled spectra. The responses are compatible with the assumption of small residual interaction. Moreover, we see that the detailed ionic structure does not help the $`z`$ mode to show up (which would, in principle, be possible). Again, we conclude that global deformation determines the overall pattern of scissors modes.

The inserts between upper and lower panels in Fig. 3 show the collective estimates (7) and (5) for the scissors frequencies, obtained in a jellium model with given deformation parameters. Although the estimates belong to the jellium case, they can be connected with lower panels as well, as a collective view where only the global deformation counts. The estimates provide rough positions of the scissors modes but they miss any details. The actual spectra show that the details, driven by interference with $`1ph`$ structure, are crucial in these very soft clusters with a high level density.

### IV.2  $`\mathrm{Na}_{16}`$: crosstalk

The orbital M1 mode and spin excitations belong to the same channel (see more on spin modes in clusters in Refs. S\_spin\_RPA -SL\_spin\_SR ). The orbital strength $`B(M1)N_e^{4/3}`$ and power spectra $`B(M1)^2N_e^{8/3}`$ evidently overrules the spin strength ($`N_e^0`$) for large clusters. But they can compete in the small clusters considered here. There is an intriguing question how strong is a crosstalk between the modes. This point is better discussed in terms of power spectra, although we are in the linear regime. Mind that we are now plotting in logarithmic scale which is more appropriate for power spectra with their larger variations.

The various power spectra emerging from excitation of the scissors mode (i.e. with a rotational distortion) are shown for Na<sub>16</sub> in the upper block of Fig. 4 The block exhibits angular, spin-dipole and dipole responses. Both unpolarized ground state and spin-polarized first isomer of the cluster are considered. This case is different from $`\mathrm{Na}_{12}`$ in that both configurations are triaxial. The spin-saturated ground state and spin-polarized isomer have deformations $`\beta =0.35`$ with $`\gamma =38^o`$ and $`\beta =0.32`$ with $`\gamma =15^o`$, respectively.

The uppermost panels show the angular momentum spectra associated with M1 strength. The patterns are similar to the previous case of $`\mathrm{Na}_{12}`$ but differ in detail due to different $`1ph`$ distributions. The lowest panels of the upper blocks show the power spectrum in the dipole channel driven by the crosstalk with the angular momentum mode. The coupling is obviously very weak. In fact, there would be no crosstalk at all in a reflection symmetric jellium model. The effect here is triggered by the slight asymmetries in the detailed ionic configuration.

The middle panels show the crosstalk with the spin-dipole mode. There is no crosstalk at all in the case of the spin saturated ground state. But a strong crosstalk appears for the spin-polarized isomer. In that case, the scissors and spin motions are fully coupled and have to be considered as one hybrid mode. As complementing information, we show in the lower block of Fig. 4 the spin-dipole strength after spin-dipole excitation. For the isomer (right column), one recognizes the same spin-dipole spectrum as in middle panel of the upper block. The strength distribution is, of course, different because the excitation channel was different. For the spin saturated ground state (left column), there is now a clear spin-dipole signal. This mode is clearly separated from the scissors, but it resides precisely in the same low-energy range as the scissors mode. An experimental discrimination would require to separate the spin and orbital currents. This question has been extensively discussed in nuclear physics where the form factor for inelastic electron scattering may give access to the separate information (see, e.g., Ref. richter ). The problem is much worse for clusters due to very low energies involved. The easiest way is to exploit the scaling with system size and to go for large clusters where spin-dipole excitations become relatively unimportant (see discussion in Ref. Ne\_next ).

It is worth to emphasize that the cross-talks discussed above connect the modes of the opposite space parity. This becomes possible due to mixing configurations of a different parity in the detailed ionic background.

### IV.3  $`\mathrm{Na}_{9}^{}{}_{}{}^{+}`$: pure ionic effects

As we have seen in the examples above, the scissors mode exists if the electron cloud can accomplish rotational-like oscillations against a massively deformed background. The mode does not work at all in the case of the perfect spherical symmetry. But clusters do have ionic structure which breaks spherical symmetry even if the global quadrupole deformation vanishes. It is then conceivable that the electron cloud performs rotational-like vibrations against the ionic background. Such transversal optical modes exist in the solid state acustic . Their frequency is proportional to momentum as in the acoustic branch. One may expect similar low-energy modes in a finite system with zero global deformation as well.

To check this, we consider the example of $`\mathrm{Na}_{9}^{}{}_{}{}^{+}`$. Its configuration consists in two rings of four ions toped by one single ion. The configuration has $`\beta =0.08`$ and is thus fairly close to global spherical symmetry. It is to be noted that the top ion breaks reflection symmetry. Figure 5 shows the angular momentum strength in this cluster. There is some strength at 1.5-2 eV and another branch at 3.5-4.5 eV. The latter has position and strength much similar to the high-frequency branches in the previous examples. (The slight blue-shift is caused by positive net charge as compared to the neutral clusters considered before.) The branch is again related to the quadrupole plasmon and is predominantly composed of $`\mathrm{\Delta }𝒩`$= 2 transitions. However, the low-frequency branch has higher frequency and much weaker strength than in the previous examples. In fact it is related to $`\mathrm{\Delta }𝒩`$= 1 transitions. The larger frequency is explained by the fact that we deal here with a small magic cluster with a big HOMO-LUMO gap. The much lower strength is no surprise. Note that $`\mathrm{\Delta }𝒩`$= 1 transitions change space parity and would not be accessed by M1 motion in a jellium model. But the detailed ionic background mixes configurations of different parity and so even-parity $`\widehat{L}_i`$ operators can generate, though weak, the transitions of $`\mathrm{\Delta }𝒩`$=1 kind. This explains why, unlike the previous examples, the first branch is weaker than the second one.

Such motion may be related to the transversal optical mode. But it is not possible to track that down unambiguously because in this small cluster the low-frequency M1 mode is predominantly of $`1ph`$ nature. Larger magic clusters are required for such an analysis. Altogether, we have seen magnetic M1 strength in a “spherical” cluster. This strength has different sources than the scissors mode. It takes place even at zero global deformation and has very little strength as compared to the genuine scissors modes.

## V Conclusions

We have presented fully microscopic TDLDA calculations for the scissors mode in small Na clusters taking into account detailed ionic structure, triaxiality and spin-polarization. The results were analyzed in terms of a simple collective (=macroscopic) picture and of more microscopic shell-model view of the mode. To single out the effects of ionic background, a comparison to jellium cases was done. Clusters with different global deformation (spherical, axial and triaxial) were considered.

The test case of $`\mathrm{Na}_{11}^{}{}_{}{}^{+}`$ with jellium background displays straightforward and unfragmented scissors peak. This case was used to study the various contributions to the residual interaction defining the actual peak position. It revealed that Coulomb and exchange-correlation terms act in opposite directions, resulting finally only in a small collective energy shift. The actual sign depends on details, as e.g. interplay with particle-hole structures. The calculations for $`\mathrm{Na}_{12}`$ show that jellium results demonstrate good agreement with macroscopic estimates for the low-energy scissors branch, though the estimates miss such important aspect as fragmentation of the strength due to particle-hole states. There is also a high-energy scissors branch which is explained as a result of the transitions through two quantum shells.

Triaxiality produces a richer picture. It gives rise to an additional $`L_z`$-scissors branch and to considerable increase of the fragmentation. Besides that, triaxiality combined with the delicate balance between Coulomb and exchange-correlation contributions can lead to both red and blue shifts in one and the same spectrum.

Detailed ionic structure leads to the blue-shift of the scissors mode as compared to jellium results. It also considerably enhances the fragmentation. The ionic background causes small parity-mixing which results in a crosstalk, although weak, between positive-parity scissors and negative-parity dipole excitations. This crosstalk takes place for both spin-saturated and spin-polarized states. Spin-polarized states demonstrate in addition a strong crosstalk of the scissors and spin-dipole modes, the effect which is absent in spin-saturated states. Both modes happen to reside in the same corner of low-energy states which makes their experimental discrimination extremely tough.

Comparison of results from jellium with those using detailed ionic background shows that the scissors modes are mainly determined by the global deformation. The ionic background as such destroys locally the spherical symmetry and gives rise to some M1 orbital strength (as the transversal optical modes in solids). This becomes apparent by the existence of $`L_i`$ response even in clusters with zero global deformation, like $`Na_9^+`$. The strength of such a mode is an order of magnitude smaller than the collective scissors strength which lives up in truly deformed systems.

The scissors mode is a general dynamical effect peculiar to different Fermi (and even Bose) systems with a disturbed symmetry. In the particular case of atomic clusters, the mode demonstrates very interesting features deserving further study. The main problem, not tackled in this paper, is its unique experimental identification. Such questions will be considered in a forthcoming publication.

###### Acknowledgements.

The work was supported by grants from RFBR (00-02-17194), Heisenberg-Landau program (BMBF-BLTP JINR), DFG (436RUS17/102/01) the French-German exchange program PROCOPE (99074), and Institut Universitaire de France. V.O.N. thanks N. Lo Iudice for useful discussions.

Figure captions:

Figure 1: Macroscopic view of scisors mode lipparini\_PRL : a) rigid rotation, b) rotation within a rigid surface.

Figure 2: Scissors photo-absorption cross section (upper panel) and radial profile of residual interaction (lower panel) for $`\mathrm{Na}_{11}^{}{}_{}{}^{+}`$. Four cases are compared: no residual interaction at all (denoted ph, dashed line in upper panel), only Coulomb residual interaction (dotted lines), only exchange-correlation part of residual interaction (dashed line in lower panel), full residual interaction (full line). No scissors strength could be shown for the exchange-correlation part alone because in this case the residual interaction is so strongly attractive that an imaginary frequency emerges.

Figure 3: Strength distribution of angular momentum modes in $`\mathrm{Na}_{12}`$. The quadrupole deformation of the jellium background is chosen to be the same as in the states with full ionic structure. The modes $`L_x`$, $`L_y`$, and $`L_z`$ are distinguished by the lines as indicated in the left upper panel. Inserts under the panels show the 1ph spectra (bars) up to $``$ 2 eV. The boxes in the left and right inserts between upper and lower panels show the collective estimates (7) and (5), respectively, for the scissors frequencies in the jellium model.

Figure 4: The upper block shows various power distributions in $`\mathrm{Na}_{16}`$ after angular excitation: angular (upper), spin-dipole (middle), dipole (lower). Unpolarized triaxial ground state (left) and spin-polarized axial isomer (right) are considered. The lowest block shows spin-dipole power following spin-dipole excitation. In all the calculations, full ionic structure is taken into account. Every case has three modes in each spatial direction. They are distinguished by lines as indicated.

Figure 5: Strength distribution of angular momentum modes in $`\mathrm{Na}_{9}^{}{}_{}{}^{+}`$, described with detailed ionic structure. The $`1ph`$ spectra at low energies are indicated in the insert below.