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# New physics searches at a Linear Collider with polarized beams

## 1 Introduction

A future Linear Collider (LC) designed with high luminosity of about $`=3.410^{34}`$cm-2s-1 at $`\sqrt{s}=500`$ GeV and $`=5.810^{34}`$cm-2s-1 at $`\sqrt{s}=800`$ GeV will provide precision studies in the energy range between LEP and the TeV range . Concerning the searches for New Physics it complements and extends the physics program of the Hadron Colliders, Tevatron and the future Large Hadron Collider (LHC)111contact Georg Weiglein, see http://www.ippp.dur.ac.uk/ $`\stackrel{~}{}`$ georg/lhclc/. The LC has large potential for the discovery of new particles and is unique concerning the precision analysis of new physics (NP) as well as of the Standard Model (SM) . An important tool of a LC is the use of polarized beams . Already in the base line design it is foreseen to use the electron beams polarized to around $`80\%`$ via a strained photocathode technology. In order to generate also polarized positrons the use of a helical undulator is favoured, producing polarized photons which generate via pair production polarized positrons of about 40% (with full intensity of the $`e^+`$ beam) to 60% (with 55% intensity).

In the next sections we summarize the new physics searches at a LC starting from high precision studies of the SM as a motivation.

## 2 High precision analysis of the SM

One possibility to see hints for new physics, even if new particles are not yet found, are electroweak precision tests with an unprecedented accuracy.

### 2.1 Triple gauge couplings in $`e^+e^{}Z\gamma `$

The study of triple gauge couplings is very promising. In  a method has been worked out to derive complete analytical expressions for the spin polarization and alignment of the $`Z`$ boson in $`e^+e^{}Z\gamma `$ including the contributions from $`ZZ\gamma `$ and $`Z\gamma \gamma `$ anomalous couplings.

### 2.2 Anomalous couplings in $`e^+e^{}W^+W^{}`$

Searches for deviations from the SM have already been studied, comparing polarized cross sections in a general parametrization including anomalous gauge couplings with expected precision measurements at the LC . It turns out that for this purpose the polarization of the beams is very powerful: e.g. the polarization of $`P(e^{})=\pm 80\%`$ (together with $`P(e^+)=60\%`$) improves the sensitivity up to a factor 1.8 (2.5).

### 2.3 Transversely polarized beams in $`e^+e^{}W^+W^{}`$

A promising possibility to study electroweak symmetry breaking is the use of transversely polarized $`e^+e^{}`$ beams which projects out $`W_L^+W_L^{}`$ . The asymmetry with respect to the azimuthal angle of this process focusses on the $`LL`$ mode. This asymmetry is very pronounced at high energies reaching about $`10\%`$. The advantage of this observable is that at high energies this asymmetry peaks at larger angles and not in beam direction where the analysis might be difficult. One has to note, however, that for the use of transverse beams the polarization of both beams is needed. The effect does not occur if only one beam is polarized since the cross section is given by:

$`\sigma `$ $`=`$ $`(1P_e^{}^LP_{e^+}^L)\sigma _{unp}+(P_e^{}^LP_{e^+}^L)\sigma _{pol}^L`$ (1)
$`+P_e^{}^TP_{e^+}^T\sigma _{pol}^T.`$
### 2.4 GigaZ

A very spectacular method for probing the SM is foreseen as an upgrade of a LC: the GigaZ option. Here $`e^+e^{}Zf\overline{f}`$ is studied at the pole with very high luminosity of about $`10^9`$ Z’s within three month. With this option the effective electroweak leptonic mixing angle can be measured via the left–right asymmetry of this process with an unprecedented accuracy, see Table 1 .

### 2.5 Sensitivity to CP violation in the SM

In  electroweak dipole form factors of the $`\tau `$ lepton have been analysed with regard to CP violation. CP–odd triple product correlations have been studied and sensitivity bounds for the real and imaginary parts of these form factors have been set. Using polarized beams a LC could be sensitive to these form factors up to $`O(10^{19})`$ ecm.

## 3 Revealing the structure of Susy

Supersymmetry is widely regarded as the best motivated extension of the SM. However, since the SM particles and their Susy partners are not mass degenerate, Susy has to be broken, which leads even for its minimal version, the Minimal Supersymmetric Standard Model (MSSM), to about 100 free parameters. In specific scenarios of Susy breaking one has much less parameters: 5 in mSUGRA, 4 in AMSB and 5 in GMSB.

In order to exactly pin down the structure of the underlying model it is unavoidable to extract the parameters without assuming a particular breaking scheme. The LC with its clear signatures is well suited to determine the general parameters with high precision and to test fundamental Susy assumptions as e.g. the equality of quantum numbers or of couplings of the particles and their Susy partners. It turns out that the use of polarized beams plays a decisive role in this context.

### 3.1 Stop mixing angle in $`e^+e^{}\stackrel{~}{t}_1\stackrel{~}{t}_1`$

As demonstrated in  the mass and the mixing angle of $`\stackrel{~}{t}`$ can be extracted with high precision via the study of polarized cross sections for light stop production. At a high luminosity LC and with $`P(e^{})=80\%`$ and $`P(e^+)=60\%`$ an accuracy of $`\delta (m_{\stackrel{~}{t}_1})0.8`$ GeV and $`\delta \mathrm{cos}\theta _{\stackrel{~}{t}}0.008`$ could be reachable.

### 3.2 Quantum numbers in $`e^+e^{}\stackrel{~}{e}_{L,R}^+\stackrel{~}{e}_{L,R}^{}`$

Susy transformations associate $`e_{L,R}^{}\stackrel{~}{e}_{L,R}^{}`$ and the antiparticles $`e_{L,R}^+\stackrel{~}{e}_{R,L}^+`$. In order to prove this association of scalar particles to chiral quantum numbers the use of polarized beams is necessary . The process occurs via $`\gamma `$ and $`Z`$ exchange in the s–channel and via $`\stackrel{~}{\chi }_i^0`$ exchange in the t–channel. Only in the t–channel the SM particle is directly coupled to its scalar partner and in order to test the association of quantum numbers one has to projects out the t–channel exchange.

With completely polarized $`e_L^{}e_L^+`$ only $`\stackrel{~}{e}_L^{}\stackrel{~}{e}_R^+`$ contributes. Due to their $`L,R`$ coupling character $`\stackrel{~}{e}_L`$, $`\stackrel{~}{e}_R`$ can be discriminated via their decays and can be identified via their charge. One has to note that a polarized $`e^+`$ beam is necessary. Even completely polarized $`e^{}`$ would not be sufficient, since otherwise the s-channel exchange could not be switched off. In reality partially polarized beams of $`P_e^{}=80\%`$ and $`P_{e^+}=60\%`$ can be sufficient to probe this association. With this polarization $`\stackrel{~}{e}_L^{}\stackrel{~}{e}_R^+`$ dominates e.g. by a factor of 3, Fig. 1.

### 3.3 Gaugino/higgsino sector

In  and references therein a strategy has been worked out to determine accurately the MSSM parameters $`M_1`$, $`\mathrm{\Phi }_{M_1}`$, $`M_2`$, $`\mu `$, $`\mathrm{\Phi }_\mu `$ and moderate $`\mathrm{tan}\beta `$ via the study of polarized rates in $`e^+e^{}\stackrel{~}{\chi }_i^\pm \stackrel{~}{\chi }_j^{}`$ and $`e^+e^{}\stackrel{~}{\chi }_i^0\stackrel{~}{\chi }_j^0`$. Even if only $`\stackrel{~}{\chi }_1^+\stackrel{~}{\chi }_1^{}`$, $`\stackrel{~}{\chi }_1^0\stackrel{~}{\chi }_2^0`$ were accessible, it would be sufficient for determining the MSSM parameters . With light chargino pair production and polarized initial beams one can unambiguously determine the mixing angle but $`M_2`$, $`\mu `$, $`\mathrm{tan}\beta `$ still depend on $`m_{\stackrel{~}{\chi }_2^\pm }`$. If one furthermore includes now the light neutralino system and studies the polarized cross sections $`e^+e^{}\stackrel{~}{\chi }_1^0\stackrel{~}{\chi }_2^0`$ in the complex $`M_1`$ plane, one can simultaneously determine the parameter $`M_1`$ and predict $`m_{\stackrel{~}{\chi }_2^\pm }`$.

Once the parameters are determined one can efficiently test whether the gauge couplings $`g_{Bee}`$ and $`g_{Wee}`$ are identical to the Yukawa couplings $`g_{\stackrel{~}{B}e\stackrel{~}{e}}`$ and $`g_{\stackrel{~}{W}e\stackrel{~}{e}}`$, respectively, by studying the polarized cross sections with a variable ratio of $`g_{Bee}/g_{\stackrel{~}{B}e\stackrel{~}{e}}`$ and $`g_{Wee}/g_{\stackrel{~}{W}e\stackrel{~}{e}}`$ and comparing it with experimental values .

### 3.4 Case of high $`\mathrm{tan}\beta `$: $`\tau `$ polarization

In case of high $`\mathrm{tan}\beta >10`$ the chargino and neutralino sector is insensitive to this parameter. However, one could then determine $`\mathrm{tan}\beta `$ from another sector whose particles are relatively light in many scenarios: the $`\stackrel{~}{\tau }`$ sector.

The polarization of $`\tau `$’s from $`\stackrel{~}{\tau }_i\tau \stackrel{~}{\chi }_1^0`$ is sensitive to $`\mathrm{tan}\beta `$. In case of a sufficient higgsino admixture in the $`\stackrel{~}{\chi }_1^0`$ it is even possible to determine high $`\mathrm{tan}\beta `$ as well as $`A_\tau `$, without any assumptions on the Susy breaking mechanism : after determining the $`\stackrel{~}{\tau }`$ mixing angle via the polarization asymmetry $`A_{pol}=(\sigma _L\sigma _R)/(\sigma _L+\sigma _R)`$ in $`e^+e^{}\stackrel{~}{\tau }_1\stackrel{~}{\tau }_1`$, one can determine $`\mathrm{tan}\beta `$ from the $`\tau `$ polarization in the decay $`\stackrel{~}{\tau }\tau \stackrel{~}{\chi }_1^0`$, see Fig.2. Even for high $`\mathrm{tan}\beta 40`$ one can reach an accuracy of about $`10\%`$. Measuring now $`m_{\stackrel{~}{\tau }_2}`$ leads to the determination of $`A_\tau `$.

### 3.5 CP–phases in the $`\stackrel{~}{\tau }`$ sector

In the $`\stackrel{~}{\tau _i}`$ system CP–violating phases can occur in the parameters $`A_\tau `$, $`\mu `$ and $`M_1`$. These phases have a decisive influence on masses, couplings and various CP–violating observables. The influence of the phases could be quite strong even on CP–conserving decay branching ratios (BR’s) and hence one should take it into account when determining the MSSM parameters at the LHC and LC. In this context the BR’s also might be a sensitive probe for the CP–phases .

### 3.6 Extended Susy models

In case of R–parity violating Susy non–standard couplings could occur which produce a scalar particle in the s–channel: $`e^+e^{}\stackrel{~}{\nu }e^+e^{}`$. The process gives a significant signal over the background. Since it requires both left–handed $`e^{}`$ and $`e^+`$ beams, it can be easily analysed and identified by the use of beam polarization ( and references therein): here simultaneously polarized beams enhance the signal by about a factor of 10.
Introducing in the MSSM an additional Higgs singlet leads to the (M+1)SSM with one additional neutralino. Since the mass spectra of the four light neutralinos could be similar to those in the MSSM a distinction between the models might be difficult via spectra and rates alone. However, polarization effects might then indicate the different coupling structure in the (M+1)SSM .

## 4 Other kind of New Physics

Another approach to resolve the hierachy problem is the introduction of large extra dimensions. At a LC the process $`e^+e^{}\gamma G`$ is promising and it has been worked out that running on two different $`\sqrt{s}`$ one can determine the number of extra dimensions . The use of polarized beams in this context enlarges on one hand the sensitivity to the new scale $`M_{}`$ and suppresses on the other hand the main background $`e^+e^{}\nu \nu \gamma `$ significantly. The ratio $`S/\sqrt{B}`$ is enhanced by a factor of about 2.1 (4.4) if $`P(e^{})=+80\%`$ (and $`P(e^+)=60\%`$) is used.

## 5 Summary

It has been shown that a LC in the TeV range is well suited for new physics searches and in particular for its precise determination. The use of polarized beams plays a decisive role222for updates see POWER group (POlarization at Work in Energetic Reactions), forum for machine physicists, experimentalists, theorists: http://www.desy.de/ $`\stackrel{~}{}`$ gudrid/POWER/. In this context the use of simultaneously polarized $`e^{}`$, $`e^+`$ beams has several advantages: enhancing considerably the accuracy for SM precision tests at GigaZ, providing higher sensitivity to non–standard couplings and supplying efficient tools to identify quantum numbers of the new particles and to determine the underlying parameters of the theory.

G.M.–P. was partially supported by the Graduiertenkolleg ‘Zukünftige Entwicklungen in der Teilchenphysik’ of the University of Hamburg, Project No. GRK 602/1. This work was also supported by the EU TMR Network Contract No. HPRN-CT-2000-00149. The group from IP, University of Tartu was partly supported by ESF grant 4510.


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# A new synchronization mechanism via Turing-like microscopic structures for CO oxidation on Pt(110)

## Abstract

We discuss an alternative to the traditional gas-phase coupling approach in order to explain synchronized global oscillations in CO oxidation on Pt(110). We use a minimalist microscopic model which includes structural Pt surface reconstruction via front propagation, and large diffusion rates for CO. The synchronization mechanism is associated with the formation of a Turing-like structure of the substrate. By using large parallel microscopic simulations we derive a scaling laws which allow us to extrapolate to realistic diffusion rates, pattern size, and oscillation periods.

Parallel Cellular Automata, Heterogeneous catalysis, Scaling laws

Oscillations appear in experiments of CO oxidation on Pt$`(110)`$ in a very narrow parameter interval imb1995 . Additionally, it is also possible to observe pattern formation; about $`T500`$K a crossover exist from spirals and fronts at low $`T`$ to standing waves and chemical turbulence at high $`T`$. Experiments using fast scanning tunneling microscopy and field ion microscopy have clearly shown that fast kinetic processes are typically accompanied by the appearance of microscopic structures win2002 ; vol1999 ; win1997 .

Although the diffusion of CO is fast, it does not provide a synchronization mechanism for the global oscillations, it is thought that the mechanism for global synchronization is coupling via the gas-phase lev1992 . This mechanism has been used widely in classical reaction-diffusion (RD) models. However, experiments have shown that particle dynamics on surfaces can be highly correlated win2002 , something which is not taken into account in RD models. This leads to differences between RD and experiments which can only be removed by including phenomenological corrections. An alternative mechanism for global synchronization of oscillation has been suggested based on spontaneous phase nucleation kor1999 ; kor2002 . This nucleation results in a random creation of dynamic defects and leads to global synchronization via stochastic resonance.

We present in this paper Monte Carlo (MC) simulations of a microscopic model for CO oxidation on Pt$`(110)`$. We show that our model can produce global oscillations via a new mechanism showing microscopic structures without gas-phase coupling, coupling via stochastic resonance, or lateral interactions. The microscopic structures appear in the substrate, but they also support pattern formation in the adlayer on a mesoscopic length scale. In addition we provide a connection between these MC simulations and experimental results, via scaling laws.

MC simulations provide a systematic approach to include microscopic effects luk1998 . MC simulates directly the chemical reaction steps in a model, without averaging out particle correlations. Simulations of our model were performed by using a Cellular Automaton (CA) which has been shown to be equivalent to MC kor1998 . A limitation of MC simulations has been the inability to deal with experimental system sizes and realistic diffusion coefficients. However, by using large parallel simulations as described in sal2002  we can now estimate results for experimental conditions. Using this parallel code we are able to simulate system sizes of about $`1\mu `$m with diffusion coefficients of about $`10^{10}`$cm2sec-1. This approaches experimental conditions closer than any other previous MC simulation. Experimental values are for system sizes $`10^2`$ $`\mu `$m or more and diffusion coefficient 10-6cm2sec-1. There is a gap between experimental and simulated rate constants, but, as we can vary the system size and the diffusion rate over a large range, we can derive scaling laws, which we can use to extrapolate the behavior predicted by our model to realistic system sizes and diffusion rates.

Our model has already been used in several studies kor1999 ; kor1998b ; kuz1999 . O2 adsorbs dissociatively onto two nearest neighbor sites with rate constant $`(1y)s_\chi `$ with $`\chi =\alpha `$,$`\beta `$, where $`\alpha `$ denotes the $`1\times 2`$ phase and $`\beta `$ denotes the unreconstructed $`1\times 1`$ phase of Pt(110) imb1995 . The experimental value for the ratio of the sticking coefficients of O2 on the two phases is $`s_\alpha :s_\beta 0.5:1`$. CO is able to adsorb onto a free surface site with rate constant $`y`$ and it desorbs from the surface with rate constant $`k`$. Both reactions are independent of the surface phase to which the site belongs. In addition CO is able to diffuse via hopping onto a vacant nearest neighbor site with rate constant $`D`$. The CO$`+`$O$``$CO2 reaction occurs with rate constant $`R`$, when CO and O are nearest neighbors sites. CO2 desorbs immediately forming two vacant sites. The $`\alpha \beta `$ surface phase transition is modeled as a front propagation with rate constant $`V`$. For two nearest neighbor surface sites in the state $`\alpha \beta `$ the transition $`\alpha \beta \alpha \alpha `$ ($`\alpha \beta \beta \beta `$) occurs if none (at least one) of these two sites is occupied by CO. Summarizing the above transition definitions written in the more usual form of reaction equations gives:

$`\text{CO(g)}+S^\chi \text{CO(a)},`$
$`\text{O}\text{2}\text{(g)}+2S^\alpha 2\text{O(a)},`$
$`\text{O}\text{2}\text{(g)}+2S^\beta 2\text{O(a)},`$
$`\text{CO(a)}+S^\chi S^\chi +\text{CO(a)},`$
$`\text{CO(a)}+\text{O(a)}\text{CO}\text{2}\text{(g)}+2S^\chi ,`$
$`S^\alpha S^\beta ,`$
where $`S`$ stands for a vacant adsorption site, $`\chi `$ stands for either $`\alpha `$ or $`\beta `$, and (a) and (g) for a particle adsorbed on the surface or in the gas phase, respectively. For additional details see Ref. kor1999b . Our simulations a use special normalization of the rates: the adsorption rate for CO is related to the partial pressures by

$$y=\frac{P_{CO}}{P_{CO}+P_{O_2}}.$$
(1)
Comparing our rate constants with typical experimental values used in RD models bar1994 ; oer2000  we can estimate the unit of time in our simulation to be about $`t_010^2s`$. All our rate constants are expressed in that unit of time. Lengths are expressed in units of the unit cell parameter $`a`$. The diffusion rate $`D`$ is related to the experimental diffusion coefficient $`D_A`$ by $`D_A=a^2D/zt_0`$, where $`z=4`$ is the coordination number.

The quality of the oscillations as a function of $`y`$ has a typical resonance form. Well-defined oscillations are found near $`y=0.494`$. Under certain condition, which we discuss below, these oscillations are global. Moving away from $`y=0.494`$ we see first that the synchronization decreases and then a disappearance of the oscillations. We restrict ourselves to $`y=0.494`$ (for a fixed values $`k=0.1`$ and $`V=1`$) in our simulations.

We have found that two situations are possible depending the system size, the diffusion rate, and on the initial conditions (IC). If the system is small or the diffusion is fast we find global oscillations. If the diffusion is too slow for a given system size the IC become important. We can again have global oscillations or the formation of patterns in the form of moving fronts and spirals.

To illustrate the synchronization mechanism Fig. 1 shows global oscillations. When the system is covered almost fully by CO the $`\beta `$ islands in the $`\alpha `$ background grow (snapshots 1 and 2). When the size of the $`\beta `$ islands is large enough the rate of adsorption of O2 becomes larger than the adsorption of CO on the $`\beta `$ zones (snapshots 3 and 4). At the same time the CO in the $`\alpha `$ zones is converted to CO2 near to the borders with the $`\beta `$ zones (snapshot 4). When the total coverage of oxygen becomes larger than CO, then the direction of the island grow is reversed (snapshots 4, 5, and 6) and $`\alpha `$ islands grow in the $`\beta `$ background. When the size of the $`\beta `$ zones is not large enough to keep the oxygen coverage larger than the CO coverage (snapshot 7), then both phases are become covered by CO, and the cycle start again (snapshot 8). The key point in this cycle is the existence of a critical size of the $`\beta `$ islands where oxygen becomes more stable than CO and a critical size of $`\alpha `$ islands where CO is more stable than oxygen. This corresponds to a phase transition produced by a varying size of these islands. This phase transition is driven by diffusion and the critical size of the islands depends on the diffusion rate as $`\sqrt{D}`$.

We found that the most important feature of the structures of the substrate is the typical distance between the islands; i.e., the correlation length $`l_c`$ of these structures. For $`l_c`$ we use the distance to the first maximum in the radially averaged correlation function of the substrate. The shape of the islands self-organizes through successive oscillations so that they cover the whole system with same sized islands separated by similar distances and small differences in size are removed. We note that our simple model of surface reconstruction by border propagation dynamic is sufficient to produce this effect. It yields synchronization at large scales even with relatively small diffusion rates. In Fig. 1 the diffusion length $`\xi =\sqrt{DT}`$, with $`T`$ the period of the oscillations, is larger than the system size $`L`$. The synchronization is therefore trivial. In Fig. 2, however, a simulation is shown where the diffusion length is much smaller than the lattice size, but larger than the correlation length. So the diffusion synchronizes the oscillations on neighboring islands, and the self-organization leads to global oscillations.

In cases where the synchronization is even better, as with large $`D`$ values, islands tend to be grouped forming rolls which are parallel (see Fig. 1). The structures formed in this way resemble labyrinthic Turing structures. Moreover a percolating connection between islands can be observed. The full analytical analysis of this behavior is far from trivial, however the difference of the mobility for CO and O, could be sufficient for get a Turing instability in this model.

When the diffusion is slow pattern formation can also occur as on the right of Fig. 2. The distance between the centers of $`\alpha `$ and $`\beta `$ islands is the same as for the global oscillations, but the size of the islands differ for different parts of the system. These differences will not be removed as in the fully synchronized cases. As a consequence a delay or detuning will appear in the oscillations for different parts of the surface, which can create fronts, target pattern patterns, spirals, and turbulence. A cross-section of one of these fronts shows a delay between the pulse of the adsorbates and the pulse of the substrate phases, which determines the direction of propagation. This is a common feature of excitable, bistable systems, such as the activator-inhibitor models. The most remarkable feature is that these fronts appear on top of fixed Turing-like structures which are present even in these incompletely synchronized cases. So we have within our model two different length scales for pattern formation; excitable dynamics for fronts and spirals on a mesoscopic scale (Hopf instability, bar1994 ), and quasi-fixed Turing-like microscopic structure.

A scaling analysis for the Turing structures and the oscillations for the fully synchronized case is presented in Fig. 3. We show the scaling behavior for the period of oscillations $`T`$ and the correlation length $`l_c`$ as a function of diffusion rate $`D`$. Numerically we found that the relations $`T(D)D^\nu `$ and $`l_c(D)D^\mu `$ holds with $`\nu =0.4849\pm 0.016`$ and $`\mu =0.5069\pm 0.01`$. For large $`D`$ values a large system size is required to compute $`l_c(D)`$ precisely. For instance for $`D=8000`$ we use $`L=8192`$. Additionally large diffusion rates means that most of the time is spend moving particles; on $`8000`$ diffusion steps only one chemical reaction happens. Also the simulation time increase because the oscillation period increases with $`D`$.

A relationship $`T(D)l_c(D)D^{1/2}`$ seems quite reasonable, as our model has fast diffusion. In fact the scaling law for $`l_c`$ is the consequence of scaling law for $`T`$. The width of the Turing structure oscillates on a length of order $`l_c`$ due to the phase propagation with rate $`V`$. The period is related to these by $`l_cVT`$. If the velocity $`V`$ is constant, then $`l_cT`$. Fig. 3 was computed for a fixed value of $`V`$. Using a larger value for the velocity parameter we can obtain larger correlation lengths $`l_c`$ and smaller periods $`T`$, but the scaling remains the same. We have found for the Turing-synchronized oscillations that the relation $`TV^{1/2}`$ also applies as in kor1999 ; kor1999b ; kor2002 . So we have an important scaling law in form $`T=c\sqrt{D/V}`$, where $`c10`$. An estimate for the oscillation period for realistic diffusion rates $`D_A10^6\text{cm}^2\text{sec}^1`$ we have $`D10^8`$. The experimental oscillations period is $`\tau =t_0T`$ with $`t_010^2`$sec and $`\tau =10`$sec. The value $`V`$ predicted by our model for that value of $`\tau `$ is then of the order of $`V10^2`$.

We propose that the minimal condition to have global oscillations is that the diffusion length $`\xi `$ is at least of the order of the correlation length $`l_c`$: $`\xi =l_c`$ ($`\xi =\sqrt{DT}`$ and $`l_c=VT`$, $`c10`$). Critical values for the diffusion rate and the correlation length are then

$`D`$ $`=`$ $`c^2V^3`$ (2)
$`l_c`$ $`=`$ $`c^2V^2.`$
For $`V=1`$ we get the order of the parameters used in Fig. 2 (left side), $`D10^2`$ and $`l_c10^2`$ where global oscillations are possible but infrequently.

Diffusion is a thermally activated process so we can compare our proposal, Eqs. (2), with the experimental crossover at $`T500`$; for lower temperatures where fronts and spirals appear, we have lower diffusion rates, $`\xi <l_c`$ and the synchronization mechanism is not stable and produces patterns similar to on the right of Fig. 2. On the other hand for large temperatures where standing waves and chemical turbulence appear, we have large diffusion rates, $`\xi >l_c`$, and we get better synchronization, as in Fig. 1. For $`\xi =l_c`$ we get the crossover, Eqs. (2) holds and we get the minimum criteria for synchronization, as in Fig. 2 on the left.

Using $`V=10^2`$ in Eqs. (2) we get for the critical value of diffusion rate $`D10^8`$, which corresponds to the experimental value of $`D_A10^6`$cm2sec-1. This confirms our crossover idea. For correlation length $`l_c10^6`$ (in units of cell parameter $`a`$) we have a size $`10^2`$ $`\mu `$m which is of the order of magnitude of the standing waves observed in experiments oer2000 . Near crossover it is possible to interpret $`V`$ also as the velocity $`v`$ of the fronts and spirals. For $`V=10^2`$ we have $`v=aV/t_010^4`$cm s-1, in agreements with experimentsfal1992 .

To summarize we present in this paper a new mechanism for synchronization of global oscillations based on microscopic Turing-like structures in the reconstruction of the surface. In cases with incomplete synchronized oscillations the adlayer has a mesoscopic second characteristic length. This is the first actual demonstration of a double length scale. Scaling laws are analyzed to connect the model to experimental parameter values.

This work was supported by the Nederlandse Organisatie voor Wetenschapperlijk Onderzoek (NWO), and the EC Excellence Center of Advanced Material Research and Technology (contract N 1CA1-CT-2080-7007). We would like to thank the National Research School Combination Catalysis (NRSCC) for computational facilities.


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# Drift- or Fluctuation-Induced Ordering and Self-Organization in Driven Many-Particle Systems Dirk Helbing1,2 and Tadeusz Płatkowski3,1 1 Institute for Economics and Traffic, Dresden University of Technology, 01062 Dresden, Germany 2 CCM-Centro de Ciências Matemáticas, Universidade da Madeira, Campus Universitário da Penteada, 9000-390 Funchal, Madeira, Portugal 3 Dept. of Mathematics, Informatics and Mechanics, University of Warsaw, Banacha 2, 02-097 Warsaw, Poland

## Abstract

According to empirical observations, some pattern formation phenomena in driven many-particle systems are more pronounced in the presence of a certain noise level. We investigate this phenomenon of fluctuation-driven ordering with a cellular automaton model of interactive motion in space and find an optimal noise strength, while order breaks down at high(er) fluctuation levels. Additionally, we discuss the phenomenon of noise- and drift-induced self-organization in systems that would show disorder in the absence of fluctuations. In the future, related studies may have applications to the control of many-particle systems such as the efficient separation of particles. The rather general formulation of our model in the spirit of game theory may allow to shed some light on several different kinds of noise-induced ordering phenomena observed in physical, chemical, biological, and socio-economic systems (e.g., attractive and repulsive agglomeration, or segregation).

Noise-related phenomena can be quite surprising and exciting. Therefore, they have attracted the interest of many researchers. For example, we mention stochastic resonance , structural (in)stability , noise-driven motion (‘Brownian motors’) , and “freezing by heating” . The approach proposed in this contribution differs from these phenomena. Moreover, since both, the initial conditions and the interaction strengths in our model are assumed to be independent of the position in space, the fluctuation-induced self-organization discussed later on should be distinguished from so-called “noise-induced transitions” in systems with multiplicative noise as well, where we have a space-dependent diffusion coefficient which can induce a transition . Although our model is related with diffusive processes, it is also different from reaction-diffusion systems that can show fluctuation-induced self-organization phenomena known as Turing patterns .

The main goals of this contribution are (i) to qualitatively understand the observed noise-induced ordering phenomena in certain self-driven many-particle systems and (ii) to derive and investigate a simplified mathematical model for them. Some of the properties of this model appear reminiscent of driven (e.g. shared) heterogeneous granular systems. For example, one finds stratification phenomena such as the segregation of different kinds of grains into layers . This mechanism explains, for example, some of the geological formations and ore concentrations in the earth. As it may be also used to separate different materials, it is interesting to ask for the most efficient separation technique including the optimal noise level. A similar segregation phenomenon of lane formation has been found in pedestrian counter-streams . This is based on a reduction of the interaction strength and related with an increase in the efficiency or average speed of motion .

In the following, we will explore a cellular automaton model which extends the one discussed in Ref.  by the effects of fluctuations, drift, and asymmetric interactions. It may, for example, reflect the interactive one-dimensional motion of some driven many-particle systems in a spatial direction perpendicular to the main flow direction(s) and to the boundaries. For this purpose, let us imagine the example of pedestrian streams in a corridor with two opposite flow directions $`a`$. We subdivide the one-dimensional space into cells $`i`$ comparable to the shoulder width (diameter) $`\mathrm{\Delta }x`$ of the pedestrians (particles, entities). Speaking in more general terms, we have $`A`$ subpopulations $`a`$ with $`N_a`$ entities $`\alpha `$ distributed over $`I`$ cells $`i\{1,\mathrm{},I\}`$. We denote the number of entities in cell $`i`$ belonging to subpopulation $`a`$ by $`n_i^a`$. Moreover, we represent the kind of interaction and the interaction strength between two entities of subpopulations $`a`$ and $`b`$ by a constant parameter value $`P_{ab}`$. (Generalizations are easily possible.) Finally, we update the locations of the entities $`\alpha `$ according to the following rules: 1st step: Select the entity $`\alpha `$ randomly. If $`\alpha `$ is located in cell $`i`$ and belongs to subpopulation $`a`$, determine

$$S_\alpha (j,t)=\underset{b}{}P_{ab}n_j^b(t)+\xi _j^\alpha (t)$$
(1)
for $`j=i`$ and the nearest neighbors $`j=i\pm 1`$, where $`\xi _j^\alpha (t)`$ are random fluctuations uniformly distributed in the interval $`[p_a,p_a]`$, so that $`p_a`$ denotes the fluctuation strength. 2nd step: Move to the neighboring cell $`i\pm 1`$ with probability

$$P_\alpha (i\pm 1|i;t)\mathrm{max}\{0,S_\alpha (i\pm 1,t)S_\alpha (i,t)\}.$$
(2)
3rd step: Repeat steps 1 and 2 until the locations of $`N=_aN_a`$ entities were updated. 4th step: With probability $`V_a^0`$, move all entities $`\alpha `$ of subpopulation $`a`$ by one cell into the same direction. 5th step: Return to step 1.

Formula (1) calculates the expected effect of interactions with other entities. $`S_a(i,t)`$ is a potential function, see Eq. (4). In the language of game theory, it can be called the expected success, since, according to the proportional imitation rule (2), an entity $`\alpha `$ moves to a neighboring cell $`i\pm 1`$ only if it can increase the value of $`S_\alpha `$. The values $`P_{ab}`$ may be interpreted as payoffs in interactions between two entities of subpopulations $`a`$ and $`b`$. $`P_{ab}`$ is positive for attrative, cooperative, or profitable interactions, while it is negative for repulsive, competitive, or loss-making interactions. The fourth step reflects a bias in the motion of the particles of subpopulation $`a`$, i.e. a drift velocity.

We have carried out various simulations with random initial and periodic boundary conditions, in order to have a translation-invariant system. Note that self-organized pattern formation in such a system implies spontaneous symmetry-breaking and a pronounced history-dependence of the resulting state. The typical solutions are dependent on the specified payoffs $`P_{ab}`$, fluctuation strengths $`p_a`$, and drift velocities $`V_a^0`$. Replacing the asynchronous (random sequential) update of steps 1 to 3 by a parallel update yields similar (but less random, i.e. “nicer looking”) results. Replacing the parallel update of the velocities in step 4 by an asynchronous one induces such a high noise level that the system is often disordered.

To obtain a theoretical understanding of our simulation results, we have derived mean value equations for the densities $`\rho _a(x,t)=n_i^a(t)/\mathrm{\Delta }x`$ with $`x=i\mathrm{\Delta }x`$. For this purpose, we have derived a master equation and determined the drift- und fluctuation-coefficients in the usual way. By second order Taylor expansion, the resulting equations can be then approximately cast into the form of Fokker-Planck equations

$$\frac{\rho _a(x,t)}{t}+\frac{}{x}\left[\rho _a(x,t)V_a(x,t)\right]=D_a\frac{^2\rho _a(x,t)}{x^2}$$
(3)
where the diffusion coefficients $`D_a`$ increase with the fluctuation strength $`p_a`$ in a roughly proportional way. Moreover, $`D_a`$ vanishes when $`p_a`$ vanishes and $`|S_a(x,t)/x|`$ is small (as for our homogeneous initial conditions). The exact relation for $`D_a`$ is rather complicated, but not of interest, here. Finally, the drift coefficients are given by

$$V_a(x,t)=V_a^0+\frac{S_a(x,t)}{x}\text{with}S_a(x,t)=\underset{b}{}P_{ab}\rho _b(x,t).$$
(4)
Accordingly, we are confronted with non-linearly coupled Burgers equations, which may show a diffusion instability. In the following, we will check whether the above mean value equations yield qualitatively meaningful results, i.e. whether correlations can be neglected. For this purpose, we will carry out a linear stability analysis and compare the theoretical phase diagram with the numerically determined one. In the case of two subpopulations $`a\{1,2\}`$ and $`V_1^0=V_2^0=0`$, the homogeneous solution $`\rho _a^0=\overline{n_i^a}/\mathrm{\Delta }x`$ with $`\overline{n_i^a}=N_a/I`$ should be unstable with respect to fluctuations, if

$$\rho _1^0P_{11}+\rho _2^0P_{22}>D_1+D_2$$
(5)
or

$$\rho _1^0\rho _2^0P_{12}P_{21}>(\rho _1^0P_{11}D_1)(\rho _2^0P_{22}D_2).$$
(6)
Let us first discuss the the symmetric case with $`\rho _1^0=\rho _2^0=\rho `$, $`P_{11}=P_{22}=P`$, $`P_{12}=P_{21}=Q`$, and vanishing diffusion $`D_1=D_2=0`$. Then, condition (5) reduces to $`2\rho P>0`$, and condition (6) becomes $`Q^2>P^2`$. We can distinguish the following solutions (see Fig. 1a, for representatives see Fig. 4 in Ref. ): A) If $`P<0`$ and $`Q^2<P^2`$ \[i.e. $`P<0`$ and $`P<Q<P`$)\], a homogeneous distribution $`\rho _a(x,t)=\rho _a^0`$ over all sites in both subpopulations is stable with respect to small perturbations (which corresponds to disorder). B) If $`P<0`$ (self-repulsion) and $`Q<0`$ (repulsion between the subpopulations), but $`Q<P`$, we should find segregation (with a tendency that all sites are equally occupied, but either by one subpopulation or by the other). C) If $`Q<0`$ (repulsion), but $`P>0`$ (self-attraction), we expect repulsive agglomeration (i.e. both subpopulations should cluster at different sites, with empty sites in between). D) If $`Q>0`$ (attraction) and $`Q>P`$, we should have attractive agglomeration (clustering of both subpopulations at the same sites, with empty sites in between). Consequently, on the line $`Q=(P1)/2`$ (i.e. for $`P=2Q+1`$), we should cross the phase boundary between disorder and segregation at $`P=1`$, the one between segregation and repulsive agglomeration at $`P=0`$, and the one between repulsive and attractive agglomeration at $`P=+1`$. This is, in fact, confirmed by our numerical simulations (see Fig. 1b), so that we can trust the instability analysis based on the mean value equations. The reason for this is the local nature of the interactions. To characterize the different states, we have used order parameters of the form

$$\mathrm{\Theta }(y)=\frac{1}{I}\underset{i=1}{\overset{I}{}}(y_i\overline{y_i})^2\text{with}\overline{y_i}=\frac{1}{I}\underset{i=1}{\overset{I}{}}y_i$$
(7)
to measure the variances of (i) $`y_i=(n_i^1/\overline{n_i^1}+n_i^2/\overline{n_i^2})`$ (i.e. the deviation from a homogeneous occupation of all sites), or (ii) $`y_i=(n_i^1/\overline{n_i^1}n_i^2/\overline{n_i^2})`$ (i.e. the difference in the degree of occupation by different subpopulations). $`\mathrm{\Theta }(n^1+n^2)`$ is sensitive to (attractive or repulsive) agglomeration (i.e. to clustering with empty sites in between), and $`\mathrm{\Theta }(n^1+n^1)`$ recognizes, when the two subpopulations tend to use different sites (as for segregation or repulsive agglomeration).

Let us now focus on the general case with arbitrary payoffs and diffusion. While $`D_1,D_2>0`$ increases the threshold for pattern formation in Eq. (5), in Eq. (6) it can reduce the threshold for moderate diffusion, while the threshold will be higher for large diffusion. We are not surprised that sufficiently large diffusion will always give rise to disorder and suppress pattern formation. It is interesting though that a medium level of diffusion may cause pattern formation where the system would otherwise be disordered. Let us focus on the example with $`P_{11}=2`$, $`P_{12}=2`$, $`P_{21}=2`$, and $`P_{22}=1`$, where subpopulation 2 is repelled from subpopulation 1 and where the self-interaction within subpopulation 1 is repulsive as well, while the other interactions are attractive. According to conditions (5) and (6), we expect disorder for small fluctuation strengths $`p_1`$, $`p_2`$. While increasing values of $`p_2`$ should be counterproductive, increasing $`p_1`$ should be able to produce pattern formation for medium values of $`p_1`$. This fluctuation-induced self-organization is, in fact, observed (see Fig. 2a). The entities in subpopulation 2 can agglomerate at sites, where the fluctuations have temporarily reduced the density in subpopulation 1 due to disturbances of its homogeneous distribution. Later on, subpopulation 1 develops a slightly higher concentration at sites where subpopulation 2 clusters. In a similar way, we can have drift-induced self-organization for $`V_1^0=V>0`$ and $`V_2^0=0`$ (see Fig. 2b). For $`D_1=D_2=0`$, the instability condition (6) is then replaced by

$$\rho _1^0\rho _2^0(P_{12}P_{21}P_{11}P_{22})k^2(\rho _1^0P_{11}+\rho _2^0P_{22})^2>\rho _1^0\rho _2^0P_{11}P_{22}(V_1^0V_2^0)^2,$$
(8)
where $`k`$ represents the wave number. (Note that the wave length, which is inversely proportional to the respective wave number, is restricted to the values $`\lambda =i\mathrm{\Delta }x`$ in our cellular automaton simulations.)

For symmetric cases with $`P_{11}=P_{22}=P0`$, $`P_{12}=P_{21}=Q`$, and $`\rho _1^0=\rho _2^0=\rho 0`$, we find $`Q^2P^2>(V_1^0V_2^0)^2/(2k\rho )^2`$, i.e. a finite drift will usually increase the threshold for pattern formation. This is different from the effect of diffusion. For the symmetric case with $`V_1^0=V_2^0=0`$ and $`D_1=D_2=D`$, the instability condition (6) reads $`\rho ^2Q^2>(\rho PD)^2`$. That is, we expect a “maximum degree of self-organization” for $`D=\mathrm{max}(\rho P,0)`$, and a more or less symmetric behavior around this point. What does this actually mean? Fig. 3 suggests that this statement applies to the order in the system. That is, for increasing fluctuations strength we find noise-induced ordering up to $`D=\mathrm{max}(\rho P,0)`$, while we have disorder at significantly higher fluctuations strengths.

One may think that this fluctuation-induced ordering is due to noise-induced transitions from a metastable state (local optimum) to a more stable state of higher order (possibly the global optimum). We check this hypothesis for the case of repulsive agglomeration, where a coarse-graining appears particularly difficult because of the repulsion effect. Our observations are as follows: (i) At moderate, but sufficiently large fluctuation strengths, we sometimes observe a “step-wise” fusion of agglomerations, which is associated with exponential-like relaxation processes of the time-dependent order parameter to a higher level. (ii) However, the main mechanism seems to be that, from the very beginning, fluctuations further the formation of larger agglomerations (i.e. suppress the development of small ones), which slows down the ordering process in the early stage. (Sometimes the system stays disordered for more than $`\mathrm{500\hspace{0.17em}000}(N_1+N_2)`$ iterations and, suddenly, the order increases rapidly to a high level). (iii) A careful choice of the noise strength can speed up the time-dependent increase of the order very much. (iv) After a given, large enough time period, the system has reached a typical level of order, which depends significantly on the fluctuation strength. In conclusion, one may influence the typical length scale in the system by variation of the noise level.

A variation of the “applied” drift velocity (if possible) or of the fluctuation strength together with a proper choice of the “treatment times” would allow one to control pattern formation in several respects: (i) the speed of ordering, (ii) the typical length scale in the system, and (iii) the level of ordering. A time-dependent variation of the control parameters should even facilitate to switch between supporting and suppressing structure formation, e.g. between demixing and homogenization. In the future, these points may, for example, be relevant for the production, properties, handling, and transport of heterogeneous materials, for flow control , and efficient separation techniques for different kinds of particles. Due to the general, game-theoretical formulation of the above cellular automaton model, its properties are reminiscent of phenomena in physical, biological and socio-economic systems. For example, we mention phenomena such as the formation of pedestrian lanes (segregation) , of ghettos in cities (repulsive agglomeration), or of settlements (attractive agglomeration) .

Acknowledgments: The authors are grateful for financial support by the ALTANA-Quandt foundation and useful comments by Lutz Schimansky-Geier. D.H. thanks Ludwig Streit for his invitation and the warm hospitality at the CCM, Frank Schweitzer for inspiring discussions, and Tilo Grigat for preparing illustration 1a. T.P. was partially supported by KPN Grant 5 P03A 02520.


text:
# Dynamical moments of inertia associated with wobbling motion in the triaxial superdeformed nucleus

11institutetext: Department of Physics, Fukuoka University of Education, Munakata, Fukuoka 811-4192, Japan 22institutetext: Department of Physics, Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan 33institutetext: Department of Physics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan (Received: 17 October 2002)

## Abstract

The three moments of inertia associated with the wobbling mode built on the triaxial superdeformed states in Lu–Hf region are investigated by means of the cranked shell model plus random-phase approximation to the configurations with aligned quasiparticle(s). The result indicates that it is crucial to take into account the direct contribution to the moments of inertia from the aligned quasiparticle(s) so as to realize $`𝒥_x>𝒥_y`$ in positive-$`\gamma `$ shapes.

The wobbling motion is a decisive evidence of stable triaxial deformations in rapidly rotating nuclei as discussed by Bohr and Mottelson about thirty years ago. Naming the main rotational axis the $`x`$ axis, its excitation energy is given by

$$\mathrm{}\omega _{\mathrm{wob}}=\mathrm{}\omega _{\mathrm{rot}}\sqrt{\frac{(𝒥_x𝒥_y)(𝒥_x𝒥_z)}{𝒥_y𝒥_z}},$$

where $`\omega _{\mathrm{rot}}`$ is the rotational frequency of the main rotation about the $`x`$ axis and $`𝒥`$s are the three moments of inertia. Although there had been no definite experimental information about it so far, the first firm evidence in the triaxial superdeformed (TSD) states in 163Lu was reported last yearlu1 . Whereas the expression above requires $`𝒥_x>𝒥_y`$ and $`𝒥_z`$, the observed TSD band is thought of as $`\gamma >0`$, which leads to $`𝒥_x<𝒥_y`$ in the irrotational moments of inertia,

$$𝒥_k^{\mathrm{irr}}=\frac{4}{3}𝒥_0\mathrm{sin}^2(\gamma +\frac{2}{3}\pi k),$$

with $`k=`$ 1 – 3 denoting the $`x`$, $`y`$ and $`z`$ principal axes, that are believed to describe realistic nuclei well.

Aiming at solving this puzzle, we performed a random-phase approximation (RPA) calculation in the rotating framemj ; ma ; sm ; smm  to study the dynamical moments of inertia, $`𝒥_y^{(\mathrm{eff})}(\omega _{\mathrm{wob}})`$ and $`𝒥_z^{(\mathrm{eff})}(\omega _{\mathrm{wob}})`$, determined simultaneously with the excitation energy $`\mathrm{}\omega _{\mathrm{wob}}`$ by the dispersion equation,

$$(\mathrm{}\omega _{\mathrm{wob}})^2=(\mathrm{}\omega _{\mathrm{rot}})^2\frac{(𝒥_x𝒥_y^{(\mathrm{eff})}(\omega _{\mathrm{wob}}))(𝒥_x𝒥_z^{(\mathrm{eff})}(\omega _{\mathrm{wob}}))}{𝒥_y^{(\mathrm{eff})}(\omega _{\mathrm{wob}})𝒥_z^{(\mathrm{eff})}(\omega _{\mathrm{wob}})},$$

which is derived from the coupled RPA equation of motion. We have developed a computer code for the RPA to excitation modes built on configurations with arbitrary number of aligned quasiparticles (QPs). In this talk, we first study the dynamical moments of inertia, associated with the wobbling motion, of the whole system including the odd $`\pi i_{13/2}`$ quasiparticle. We did not perform full selfconsistent calculations for given force strengths, but fixed them in such a way to guarantee the decoupling of the Nambu-Goldstone modes for a given mean field. Thus there is no ambiguity about the choice of force strengths for the RPA calculations. Our calculationmsm  adopting $`ϵ_2=`$ 0.43 and $`\gamma =20^{}`$ 111 This shape lead to transition quadrupole moments $`Q_\mathrm{t}=`$ 10.9 – 11.3 $`e`$b for $`\mathrm{}\omega _{\mathrm{rot}}=`$ 0.20 – 0.57 MeV in accordance with the data, $`Q_\mathrm{t}=10.7\pm 0.7e`$b lu0 . But it was reported by P. Fallon in this conference that a new measurement indicates that $`Q_\mathrm{t}`$ may be somewhat smaller. proved that the contribution from the alignment of the intruder $`\pi i_{13/2}`$ quasiparticle, $`\mathrm{\Delta }𝒥_x=i_{\mathrm{QP}}/\omega _{\mathrm{rot}}`$, superimposed on an irrotational-like inertia of the 0QP part, made the total $`𝒥_x`$ larger than $`𝒥_y`$ as shown in Fig.1(a).

Another virtue of the present framework is that the $`\omega _{\mathrm{rot}}`$ dependence of $`𝒥`$s is introduced automatically even when the mean field parameters are fixed. In particular, the decrease of $`𝒥_x𝒥_y`$ due to a near constancy of the aligned angular momentum of the intruder $`\pi i_{13/2}`$ quasiparticle, $`i_{\mathrm{QP}}`$, leads to the decrease of $`\omega _{\mathrm{wob}}`$ as in Fig.1(b), whereas $`\omega _{\mathrm{rot}}`$-independent $`𝒥`$s lead to $`\omega _{\mathrm{wob}}\omega _{\mathrm{rot}}`$.

Next, in order to demonstrate that this mechanism applies also to 2QP states in even-even nuclei, we present the result for 168Hf although the character of the excited TSD bands has not been clarified experimentallyhf . Figure 2 shows the result. Thanks to one more aligned QP in comparison with the odd-$`A`$ Lu, the calculated $`\omega _{\mathrm{wob}}`$ is larger. In addition, the $`(\nu j_{15/2})^2`$ alignment occurs at around $`\mathrm{}\omega _{\mathrm{rot}}`$ = 0.45 MeV, this makes $`\omega _{\mathrm{wob}}`$ even larger.

Finally, we briefly mention the $`N`$-dependence since some new experimental information was presented in this conference. A preliminary calculation indicates that the $`(\nu j_{15/2})^2`$ aligns at lower $`\omega _{\mathrm{rot}}`$ in heavier isotopes, and consequently $`\omega _{\mathrm{wob}}`$ becomes larger in heavier isotopes as shown in Fig.3. Here, Nilsson model parameters slightly different from those in Fig.1 are used. Details will be discussed in Ref.msm2 .

To summarize, we have performed the RPA calculation in the rotating frame to the triaxial superdeformed odd-$`A`$ nucleus 163Lu, in which the wobbling motion was observed for the first time, and discussed the physical conditions for its appearance. We have confirmed that the proton $`i_{13/2}`$ alignment that makes $`𝒥_x>𝒥_y^{(\mathrm{eff})}`$ is indispensable for the appearance of the wobbling mode in this nucleus with a positive-$`\gamma `$ shape. This mechanism has been shown to apply also to even-even nuclei. A qualitative prediction for the $`N`$-dependence in odd-$`A`$ Lu isotopes has been briefly mentioned.


text:
# Notes on Landauer’s Principle, Reversible Computation, and Maxwell’s Demon

### Landauer’s Principle

In his classic 1961 paper , Rolf Landauer attempted to apply thermodynamic reasoning to digital computers. Paralleling the fruitful distinction in statistical physics between macroscopic and microscopic degrees of freedom, he noted that some of a computer’s degrees of freedom are used to encode the logical state of the computation, and these ”information bearing” degrees of freedom (IBDF) are by design sufficiently robust that, within limits, the computer’s logical (i.e. digital) state evolves deterministically as a function of its initial value, regardless of small fluctuations or variations in the environment or in the computer’s other non-information-bearing degrees of freedom (NIBDF). While a computer as a whole (including its power supply and other parts of its environment), may be viewed as a closed system obeying reversible laws of motion (Hamiltonian or, more properly for a quantum system, unitary dynamics), Landauer noted that the logical state often evolves irreversibly, with two or more distinct logical states having a single logical successor. Therefore, because Hamiltonian/unitary dynamics conserves (fine-grained) entropy, the entropy decrease of the IBDF during a logically irreversible operation must be compensated by an equal or greater entropy increase in the NIBDF and environment. This is Landauer’s principle. Typically the entropy increase takes the form of energy imported into the computer, converted to heat, and dissipated into the environment, but it need not, since entropy can be exported in other ways, for example by randomizing configurational degrees of freedom in the environment.

Landauer’s principle appears straightforward, but there is some subtlety in understanding when it leads to thermodynamic irreversibility. If a logically irreversible operation like erasure is applied to random data, the operation still may be thermodynamically reversible, because it represents a reversible transfer of entropy from the data to the environment, rather like the reversible transfer of entropy to the environment when a gas is compressed isothermally. But if, as is more usual in computing, the logically irreversible operation is applied to known data, the operation is thermodynamically irreversible, because the environmental entropy increase not compensated by any decrease of entropy of the data. This wasteful situation, in which an operation that could have reduced the data’s entropy is applied to data whose entropy is already zero, is analogous to the irreversibility that occurs when a gas is allowed to expand freely, without doing any work, then isothermally compressed back to its original volume. Fortunately, these wasteful operations can be entirely avoided: it is possible to reprogram any deterministic computation as a sequence of logically reversible steps, provided the computation is allowed to save a copy of its input. The logically reversible version of the computation, which need not use much more time or memory than the original irreversible computation it simulates, can then, at least in principle, be performed in a thermodynamically reversible fashion on appropriate hardware.

### Objections to Landauer’s Principle

One of the main objections to Landauer’s principle, and in my opinion the one of greatest merit, is that raised by Earman and Norton , who argue that since it is not independent of the Second Law, it is either unnecessary or insufficient as an exorcism of Maxwell’s demon. I will discuss this objection further in the third section.

Others have argued that Landauer’s principle is actually false or meaningless. These objections are of three kinds:

1. It is false or meaningless because there is no connection between thermodynamic quantities like heat and work and mathematical properties like logical reversibility, so that comparing the two is comparing apples and oranges;
2. It (or more precisely its converse) is false because all data processing operations, whether logically reversible or not, require the dissipation of at least $`kT\mathrm{ln}2`$ of energy—and indeed usually much more—to be accomplished by any actual physical apparatus; or
3. It is false because even logically irreversible operations can in principle be accomplished without an entropy increase in the environment.

The first objection touches deep questions of the relation between mind and matter which are not entirely in the province of science, although physicists have long felt a need to address them to some extent. From its beginning, the history of the Maxwell’s Demon problem has involved discussions of the role of the Demon’s intelligence, and indeed of how and whether one ought to characterize an ”intelligent being” physically. On this question I will take the usual approach of physicists, and banish questions about intelligence by substituting an automatically functioning mechanism whenever an intelligent being is required. Not only is this mechanism supposed to be automatic, it ought to obey accepted physical laws. In particular, the entire universe, including the Demon, should obey Hamiltonian or unitary dynamics, when regarded as a closed autonomous system. From this viewpoint the first objection loses much of its persuasiveness, since there appears to be no deep conceptual problem in inquiring whether an automatically functioning apparatus designed to process information, ie a computer, can function in a thermodynamically reversible fashion, and if not, how the thermodynamic cost of operating the apparatus depends on the mathematical properties of the computation it is doing.

The second objection, that even logically reversible data-processing operations cannot be accomplished in a thermodynamically reversible fashion, I believe has largely been overcome by explicit models, proposed by myself and others, of physical mechanisms, which obey the accepted conventions of thermodynamic or mechanical thought experiments, and which accomplish reversible computation at zero cost (so-called ballistic computers, such as the Fredkin-Toffoli hard sphere model ), or at a per-step cost tending to zero in the limit of slow operation (so-called Brownian computers, discussed at length in the review article ). These questions were revisited and vigorously debated in an exchange in Phys. Rev. Lett. , to which the reader is referred. Of course in practice almost all data processing is done on macroscopic apparatus, dissipating macroscopic amounts of energy far in excess of what would be required by Landauer’s principle. Nevertheless, some stages of biomolecular information processing, such as transcription of DNA to RNA, appear to be accomplished by chemical reactions that are reversible not only in principle but in practice.

Among the most important logically reversible operations are copying unknown data onto a blank (ie initially zero) register, and the reverse process, namely erasure of one of two copies of data known to be identical. To show that these operations are logically reversible, we write them in standard programming notation, where $`𝚢`$ represents the register to be changed and $`𝚡`$ a reference register which is either added to it or subtracted from it:

```
y := y + x
y := y - x

```

The first operation copies the value of $`𝚡`$ into $`𝚢`$, if $`𝚢`$ is initially zero; the second erases $`𝚢`$ to zero, if $`𝚢`$ and $`𝚡`$ are known to be initially equal. For any initial values of $`𝚡`$ and $`𝚢`$ the two operations are logically reversible, since each exactly undoes the effect of the other. Physically reversible means of performing these and other logically reversible operations are discussed in ,. An important example of a logically reversible operation, in the context of Maxwell’s demon and Szilard’s engine (cf. Fig. 12 in ), is reversible measurement, in particular the reversible transition of a memory element from a standard initial state S into one of two states, call them L and R, depending on whether the single molecule in Szilard’s engine is located on the left or right. The physical reversibility of this operation in terms of phase space volumes is illustrated in Fig. 12 of ; an explicit clockwork mechanism for carrying out this reversible measurement is analyzed in .

For the remainder of this section I will focus on the third objection, the argument that even logically irreversible operations can be accomplished without an entropy increase in the environment. This position has been asserted in various forms by Earman and Norton  and by Shenker , not as an argument against the second law, but rather as an argument against the thesis of reversible measurement.

In the context of a modified Szilard engine, similar to figure 12 of , Earman and Norton consider a demon with memory capable of two states, L and R, which follows a program of steps similar to a computer program, executing one of two separate logically reversible subprograms, “program-L” and “program-R”, depending on whether the molecule is found on the left or right side of the partition. Initially, they assume the memory is in state L (their state L does double duty as the standard initial memory state, called S in  and as the left post-measurement state, called L in ). Instructions are labelled below according to the part of the demon’s cycle. Steps M1-M4 comprise the measurement segment, R1-R5 the “right” subroutine, and L1-L4 the “left” subroutine. The memory state at the end of the each operation is shown in brackets.

```
 M1. Insert partition [L]
 M2. Observe the particle’s chamber[L] or [R]
 M3. If memory bit =R, go to R1 [R]
 M4. If memory bit = L, go to L1 [L]
 R1. Attach pulleys so right chamber
     can expand [R]
 R2. Expand,doing isothermal work W [R]
 R3. Remove pulleys [R]
 R4. Transform known memory bit from R to L [L]
 R5. Go to M1 [L]
 L1. Attach pulleys so left chamber
     can expand [L]
 L2. Expand,doing isothermal work W [L]
 L3. Remove pulleys [L]
 L4. Go to M1 [L]

```

According to the thesis of reversible measurement, which Earman and Norton dispute, step M2 can be accomplished reversibly, without any entropy increase in the environment. Temporarily granting this assumption, Earman and Norton argue that at the culmination of step R4 or L3, both the gas and demon are back in their initial states. Work W has been done by removing energy heat from the reservoir without any other change in the universe. If all this were really so the second law would have been violated.

I would argue on the contrary that while each of the routines L and R by itself is logically reversible, the combination is not logically reversible, because it includes a merging in the flow of control, which is just as much a case of logical irreversibility as the explicit erasure of data. The instruction M1 has two predecessors (L4 and R5). Therefore, when executing this program, there is a two to one mapping of the logical state as control passes from L4 or R5 to M1. This is where the work extracted by the demon must be paid back, according to Landauer’s principle. There is then no need to seek an additional entropy increase elsewhere in the cycle, such as in the measurement step M2, whose reversibility has in any case been demonstrated for explicit models ().

The fact that a merging of the flow of control constitutes logical irreversibility is also illustrated in fig. 1 of ref. , where the final Turing machine configuration has two predecessors not because of an explicit erasure of data, but because the head could have arrived at its final location by two different shifts, one of which corresponds to the intended computation path, while the other corresponds to an allowed transition to the final state from an extraneous predecessor configuration which is not part of the intended computation.

A similar objection to Landauer’s principle, this time illustrated with an explicit gear mechanism involving a pinion operating between two rigidly connected but opposing half-racks, is presented by Shenker  in her figure 5, which is adapted from a diagram of Popper (see , chapter 1, Fig. 12). The accompanying text argues that a single external manipulation, namely a counterclockwise rotation applied to pinion gear B, would restore a memory element called the ”key” from either of two initial positions labelled respectively ”R” and ”L”, to a neutral final position labelled ”?”, corresponding to the standard state ”S” in .

While it is indeed true that the counterclockwise rotation of the pinion would do this, the act of performing that rotation is not thermodynamically reversible, as one can see by considering in more detail the possible motions of and mutual constraints between the two relevant mechanical degrees of freedom, namely 1) the rotation angle of the pinion and 2) the lateral (left-right) displacement of the key with its two rigidly attached half-racks, termed “grooves for gear B” in the figure. For any rotation angle of the pinion, there will be a finite range of backlash within which the key can rattle back and forth before being stopped by collision with the gear teeth on the pinion (to demand zero backlash would entail an infinite negative configurational entropy; the argument given here in support of Landauer’s principle is independent of the amount of backlash, requiring only that it be nonzero). Consider the resetting action when the key is initially in the “L” position. The accompanying figure shows schematically how the range of motion of the information bearing coordinate (in this case the left/right displacement of the key) varies as a function of a controlling coordinate (in this case the rotation angle of the pinion B) whose steady increase brings about a merger of two logically distinct paths of the information processing apparatus (in this case the resetting of the key to the neutral position). At stage 1, the information bearing

coordinate is confined to one of the two about-to-be-merged paths. At stage 2, the barrier separating these paths disappears, and the information bearing coordinate suddenly gains access to twice as large a range as it had before. This is an irreversible entropy increase of $`k\mathrm{ln}2`$ analogous to the $`Nk\mathrm{ln}2`$ entropy increase when an ideal gas of N atoms leaks by free expansion into twice its original volume, without doing any work. At stage 3, the controlling coordinate (pinion) does work on the information bearing coordinate (key), eventually, by stage 4, compressing it back to its original range of motion.

Although Landauer’s principle appears simple to the point of triviality, there is, as noted in the first section, a somewhat subtle distinction in how it applies depending on the nature of the initial state. As noted in , fig. 16, a logically irreversible operation, such as the erasure of a bit or the merging of two paths, may be thermodynamically reversible or not depending on the data to which it is applied. If it is applied to random data—a bit that is initially equiprobably distributed between 0 and 1, or a key that is equiprobably on the R or the L path in the accompanying figure, it is thermodynamically reversible, because it increases decreases the entropy of the data while increasing the entropy of the environment by the same amount. In terms of usual thermodynamic thought experiments, it is analogous to isothermal compression, which decreases the entropy of a gas while increasing the entropy of the environment. This situation arises in the application of Landauer’s principle to Szilard’s engine: the data being erased (R or L) is random; therefore its erasure represents a reversible entropy transfer to the environment, compensating an earlier entropy transfer from the environment during the isothermal expansion phase, and making the total work yield of the cycle zero, in obedience to the Second Law. However, as Landauer and Shenker note, the data in the course of the usual deterministic digital computation is not random, but on the contrary determined by the computer’s initial state. Thus, at least in the context of knowledge of the initial state, whenever a logically irreversible step occurs in the course of a deterministic computation, one of the predecessors is certain to have been on the computation path, while the other(s) have zero chance of having been on the path. Shenker argues (her figure 3) that the 1:1 sequence of states actually visited in the course of a deterministic computation means that deterministic computers are not bound by Landauer’s principle. In fact, by the above argument, the performance of a 1:1 state mapping by a manipulation that could have performed a 2:1 mapping is thermodynamically irreversible, the irreversibility being associated with the wasteful instant (stage 2 in the above figure) at which a constrained degree of freedom is allowed to escape from its constraint without any work being exacted in exchange. In fact, the significance of Shenker’s and Landauer’s observation (viz. that the states actually visited in a deterministic computation comprise an unbranched chain) is somewhat different. It means that it is always possible to globally reprogram any computation that saves a copy of its input as a sequence of logically reversible steps, and therefore to perform it in a thermodynamically reversible fashion, even though the original computation, before this reprogramming, would not have been thermodynamically reversible. The earliest example of reversible programming by Lecerf  did not attract much attention, perhaps because it treated reversibility as a purely mathematical property without considering its physical implementation or significance. Physical models which can execute reversibly programmed computations in a thermodynamically reversible fashion are discussed in ,  and . Efficient reversible programming techniques, and the space/time tradeoff for reversible simulation of irreversible computations, have received much study .

Another critic of Landauer’s principle, Thomas Schneider , argues that the energy cost of biological information processing ought not to be regarded as coming from resetting or erasure, but rather from a two step process in which a molecular computing system is first “primed” or activated by the addition of energy, and later dissipates this energy by falling into one of several final states. I would argue on the one hand this is not inconsistent with Landauer’s principle, and on the other hand that not all biochemical information processing systems are best viewed in this way; for example the transcription from DNA to RNA, after strand initiation, can be viewed as a logically reversible copying process driven chiefly not by prior activation of the reactant, but by removal of one of the reaction products, pyrophosphate.

Landauer’s principle applies in different ways to the several kinds of physical system capable of reversible computation or molecular scale thermodynamic engines. Such devices are broadly of three types:

* Ballistic computers: conservative dynamical systems like Fredkin’s billiard ball computer, which follows a mechanical trajectory isomorphic to the desired computation. Such systems are incapable of merging of trajectories, so they can only be programmed to do logically reversible computations, and indeed do so at constant velocity without dissipating any energy. These devices must be isolated from external heat baths or noise sources, so they are not directly relevant to the Maxwell’s demon problem.
* Externally clocked Brownian machines, in which a control parameter is quasistatically varied by a macroscopic external agency to drive the system through its sequence or cycle of operations. All other coordinates are free to move randomly and equilibrate themselves within the constraint set by the value of the control parameter, and are typically coupled to a thermal bath. Many realizations of Szilard’s engine, including those discussed by Earman and Norton, and that depicted in Fig. 1 of the present paper, are of this type, as are most of the proposed realizations of quantum computers. The thermodynamic cost of operating such a machine is the work done by the external agency, integrated over the cycle or sequence of operations. Mergings of trajectories are possible, but are thermodynamically costly if applied to nonrandom data, by the arguments given above. If such mergings are avoided through reversible programming, these devices operate reversibly in the usual sense of thermodynamic thought experiments, ie their dissipation per step is proportional to the driving force, tending to zero in the limit of zero speed of operation.
* Fully Brownian machines, in which all coordinates are allowed to drift freely, within the constraints they mutually exert on one other. This kind of machine is like an externally clocked Brownian machine where the external agency has “let go of the handle”, and attached a weak spring, so the control coordinate can drift randomly forward or backward. Examples include Gabor’s engine , Feynman’s classic ratchet and pawl , Bennett’s enzymatic and clockwork computers (, figs. 6-9), and enzymes such as RNA polymerase and polynucleotide phosphorylase. The thermodynamic cost of operating this type of machine is determined by the weakest spring sufficient to achieve a net positive drift velocity. Because this type of device can drift backward and explore the tree of logical predecessors of states on its intended computation path, a small amount of merging is less costly than it would be for an externally clocked Brownian device; as described in more detail in (, fig. 10) and at the end of , such a device will drift forward, although perhaps very slowly, if driven strongly enough to prevent infinite backward excursions.

Most discussions of the thermodynamics of information processing, particularly in Brownian computers, ignore hardware errors, i.e. transitions to states that are neither on the intended computation path nor predecessors of states on the intended path. Such transitions, which in a genetic system would correspond to mutations or copying errors, occur in any natural computing apparatus but are ruled out by the infinite potential energy barriers in idealized models such as the clockwork computer of . The theory of fault-tolerant computation, which has recently received a great deal of study in the context of quantum computing, aims to show how, through appropriate design and software, arbitrarily large reliable computations can be performed on imperfect hardware suffering some fixed rate of hardware errors. A full understanding of the thermodynamics of information processing ought therefore to include an understanding of the thermodynamics of error correction in a fault tolerant setting, a subject that appears to be in its infancy. A tractable toy example of fault tolerance, namely a Brownian copying system patterned on the proofreading enzymes involved in DNA replication, was studied in , and its dissipation/error tradeoff analyzed. A related problem arises with liquid state NMR quantum computation: although one can make the gates fairly reliable, only reversible gates are available and the initial thermal state is almost perfectly random. Schulman and Vazirani  have devised an algorithm for pumping the nonrandomness in a large number of thermal qubits into a few of them, leaving the rest perfectly random. Much work remains to be done on the dissipation/error tradeoff in more general settings.

### Landauer’s principle in the context of other ideas in 19’th and 20’th century physics

Earman and Norton have pointed out with some justice that Landauer’s principle appears both unnecessary and insufficient as an exorcism Maxwell’s demon, because if the Demon is a thermodynamic system already governed by the Second Law, no further supposition about information and entropy is needed to save the Second Law. On the other hand, if the Demon is not assumed to obey the Second Law, no supposition about the entropy cost of information processing can save the Second Law from the Demon.

I would nevertheless argue that Landauer’s principle serves an important pedagogic purpose of helping students avoid a misconception that many people have fallen into during the 20’th century, including giants like von Neumann, Gabor, and Brillouin and even, perhaps, Szilard<sup>*</sup><sup>*</sup>*Szilard’s classic 1929 paper  is tantalizingly ambiguous in this respect. While most of the paper seems to attribute an irreducible thermodynamic cost to information acquisition—and this indeed is how his paper has usually been subsequently interpreted—the detailed mathematical analysis at the end (paragraphs preceding his eq. 21) shows the entropy increase as occurring during the resetting step, in accordance with Landauer’s principle. Probably Szilard thought it less important to associate the entropy increase with a particular stage of the cycle than to show that it must occur somewhere during the cycle.. This is the informal belief that there is an intrinsic cost of order $`kT`$ for every elementary act of information processing, e.g. the acquisition of information by measurement, or the copying of information from one storage medium into another, or the execution of a logic operation by a computer, regardless of the act’s logical reversibility or irreversibility. In particular, the great success of the quantum theory of radiation in the early 20’th century led Gabor and Brillouin to seek an exorcism of the Demon based on a presumed cost of information acquisition, which in turn they attributed to the energy cost of a thermal photon, or in the case of Gabor’s high-compression Szilard engine , to the cost of recreating a static radiation field localized to one end of a long cylinder, into which the molecule would wander to trigger the power stroke. Landauer’s principle, while perhaps obvious in retrospect, makes it clear that information processing and acquisition have no intrinsic, irreducible thermodynamic cost, whereas the seemingly humble act of information destruction does have a cost, exactly sufficient to save the Second Law from the Demon. Thus measurement and copying can be intrinsically irreversible, but only when they are conducted in such a way as to overwrite previous information.

The Second Law, uniquely among physical principles, is and probably always will be in need of explanations and worked-out examples showing why microscopically reversible physical systems cannot escape it. When first told of the Demon, any normally curious person will be dissatisfied with the explanation “It can’t work because that would violate the Second Law” and will want to see exactly why it can’t work. That is the virtue of worked-out examples such as Feynman’s ratchet and pawl. Indeed Feynman’s ratchet and pawl argument provides a more fundamental and elegant refutation of Gabor’s engine than that given by Gabor, one that does not depend on the quantum theory of radiation. Gabor’s engine (, his fig. 7) uses an optically triggered mechanism to trap the molecule at one end of a long cylinder. Once the molecule has been trapped, it is made to do a large amount, $`k_BT\mathrm{ln}X`$ of work by isothermal expansion, where $`X`$ is the expansion ratio, hopefully more than enough to replace the energy $`E`$ dissipated when the trap was sprung. But no trapping mechanism, optical or otherwise, can be completely irreversible. As Feynman points out in his analysis of the fall of the pawl off the edge of a ratchet tooth, which is designed to prevent the ratchet from rotating backwards, a trapping mechanism that dissipates energy $`E`$ at temperature $`T`$ has a probability $`\mathrm{exp}(E/k_BT)`$ of running backward. The cyclic operation of Gabor’s engine is mathematically equivalent to a ratchet machine which dissipates the trapping energy $`E`$ when the pawl falls, and does $`k_BT\mathrm{ln}X`$ work as the ratchet rotates in the intended forward direction to the next tooth. If $`E>k_BT\mathrm{ln}X`$, Gabor’s engine will run in the intended forward direction, but will not do enough work to replace the energy lost in springing the trap. If $`E<k_BT\mathrm{ln}X`$, the engine will run backwards of its intended direction, alternately compressing the molecule and letting it escape into the long cylinder through backward operation of the trap, and again it will not violate the second law.

## Acknowledgements

I acknowledge support from the US Army Research office, grant DAAG55-98-C-0041 and DAAG55-98-1-0366.


text:
# DESY 02-138 Speeding up the HMC: QCD with Clover-Improved Wilson Fermions

## 1 Introduction

It is clear that simulation algorithms that are used today will not be able to reach physical values of the quark masses. The scaling behavior (see e.g. ) of the algorithms predict enormous costs for simulations at quark masses as light as the up- and down-quarks. To reach this physical point, extrapolations using $`\chi `$PT (chiral perturbation theory) have to be used. However contact to $`\chi `$PT seems to be happening at rather small values of the quark masses themselves. Any progress to render simulations easier, when approaching the small quark mass regime will help therefore to reach overlap between $`\chi `$PT and lattice QCD, allowing for a safe extrapolation to physical quark masses.

Still the HMC (Hybrid-Monte-Carlo) algorithm  and its variants are the methods of choice in large scale simulations of lattice QCD with dynamical Wilson-fermions. One obstacle in going to light quarks is that the step size of the integration scheme has to be reduced to maintain a constant acceptance rate. In ref.  we proposed to split the fermion matrix into two factors and to introduce a pseudo-fermion field for both factors. The numerical study of the two dimensional Schwinger model showed that the step-size can be enlarged and thus the computational effort can be reduced substantially this way. In ref.  we presented first results for lattice QCD with two flavors of Wilson fermions and clover improvement . Here we present new results for lattices up to $`16^3\times 24`$ at $`\beta =5.2`$ and quark masses down to $`m_{PS}/m_V0.686`$.

## 2 The pseudo-fermion action

The partition function of lattice QCD with two degenerate flavors of dynamical fermions is given by

$$Z=\text{D}[U]\mathrm{exp}(S_G[U])\text{det}M[U]^2,$$
(1)
where $`S_G[U]`$ is the Wilson plaquette action. In our case, $`M[U]`$ is the Wilson fermion matrix with $`O(a)`$ (clover)-improvement. For the details see e.g. ref. . An important feature of our proposal  is that it can be applied on top of standard preconditioning. Here, we use even-odd preconditioning as it is detailed in ref. . The fermion matrix can be written as

$$M=\left(\begin{array}{cc}1_{ee}+T_{ee}& \kappa M_{eo}\\ \kappa M_{oe}& 1_{oo}+T_{oo}\end{array}\right),$$
(2)
where $`e`$ refers to even sites and $`o`$ to odd sites of the lattice. The determinant of the fermion matrix can now be written as

$$\text{det}M\text{det}(1_{ee}+T_{ee})\text{det}\widehat{M},$$
(3)
where $`\widehat{M}=1_{oo}+T_{oo}M_{oe}(1_{ee}+T_{ee})^1M_{eo}`$. In the following, we shall consider the Hermitian matrix $`\widehat{Q}=\widehat{c}_0\gamma _5\widehat{M}`$, where we have set $`\widehat{c}_0=1`$ in the simulations discussed below. The effective action for the standard HMC simulation reads

$$S_{eff}[U,\varphi ^{},\varphi ]=S_G[U]+S_{det}[U]+S_F[U,\varphi ^{},\varphi ],$$
(4)
with $`S_{det}[U]=2\text{Tr}\mathrm{log}(1+T_{ee})`$ and $`S_F[U,\varphi ^{},\varphi ]=\varphi ^{}\widehat{Q}^2\varphi `$ . In our study we keep $`S_G[U]`$ and $`S_{det}[U]`$ in their standard form. However, $`S_F[U,\varphi ^{},\varphi ]`$ is replaced by alternative expressions: We split the fermion matrix $`\widehat{Q}`$ into two factors. The determinant of each factor is estimated by an integral over pseudo-fermion fields:

$$\text{det}\widehat{Q}^2=\text{det}WW^{}\text{det}[W^1\widehat{Q}][W^1\widehat{Q}]^{}$$
(5)
$`{\displaystyle \text{D}\varphi _1^{}\text{D}\varphi _1\text{D}\varphi _2^{}\text{D}\varphi _2\mathrm{exp}\left(S_{F1}S_{F2}\right)}`$
where

$`S_{F1}`$ $`=`$ $`\varphi _1^{}\left(WW^{}\right)^1\varphi _1,`$
$`S_{F2}`$ $`=`$ $`\varphi _2^{}\left([W^1\widehat{Q}][W^1\widehat{Q}]^{}\right)^1\varphi _2.`$ (6)
We considered two choices for $`W`$:

$$W=\widehat{Q}+\rho \gamma _5,$$
(7)
which is the original proposal of ref. . Below we shall show only results for this choice. In addition we considered $`W=\widehat{Q}+i\rho `$, which was first tested in ref. . Also in ref. , results for this choice are presented. It turns out that both choices for $`W`$ give a similar performance improvement of the algorithm.

An important feature of our approach is that the variation of the modified pseudo-fermion action can be computed as easily as in the standard case. The variation of $`S_{F1}`$ is essentially the same as for the standard pseudo-fermion action. One only has to replace $`\widehat{Q}`$ by $`W`$. For the second part of the pseudo-fermion action we get

$`\delta S_{F2}=`$ $``$ $`X^{}\delta \widehat{Q}YY^{}\delta \widehat{Q}^{}X`$ (8)
$`+`$ $`X^{}\delta W\varphi _2+\varphi _2^{}\delta W^{}X`$
with the vectors

$$X=\left(\widehat{Q}\widehat{Q}^{}\right)^1W\varphi _2,Y=\widehat{Q}^1W\varphi _2.$$
(9)
## 3 Numerical results

We have tested our modified algorithm at parameters that had been studied by UKQCD before . We have performed simulations at $`\beta =5.2`$ and $`c_{SW}=1.76`$. Note that $`c_{SW}=1.76`$ was a preliminary result for the improvement coefficient, while the final analysis resulted in $`c_{SW}=2.0171`$ for $`\beta =5.2`$ . We have studied $`\kappa =0.137`$, $`0.139`$, $`0.1395`$ and $`0.1398`$. These values of $`\kappa `$ correspond to $`m_\pi /m_\rho 0.856`$, $`0.792`$, $`0.715`$ and $`0.686`$, respectively . We applied periodic boundary conditions in all lattice directions, except for anti-periodic boundary conditions in time-direction for the fermion-fields.

In addition to the standard leap-frog scheme, we used a scheme with a reduced coefficient of the $`O(\delta \tau ^2)`$ corrections proposed by Sexton and Weingarten (see eq. (6.4) of ref. ). In order to eliminate the influence of the gauge action on the step size of the integration scheme, we used the split of time scale as proposed in ref. . In particular, we have computed the variation of the gauge action four times as frequent as for the fermion action. As length of the trajectory we have always chosen $`\tau =1`$.

In our study, we applied the BiCGstab as solver. We have stopped the solver when the iterated residual $`r`$ becomes smaller than a certain bound. To compute the action for the accept/reject step at the end of the trajectory we required $`r^2<10^{20}`$. Note that we take the absolute residual and not the relative. To compute the variation of the fermionic action, we required a less strict criterion $`r^2<R^2`$. It turns out that for $`R^2`$ smaller than some threshold the acceptance rate virtually does not depend on $`R^2`$, while it rapidly drops to zero as $`R^2`$ becomes larger than this threshold. In the simulations reported below, $`R^2`$ is chosen $`10^1`$ times the threshold or smaller.

In table 1 we show results for the acceptance rate for a $`8^3\times 24`$ lattice at $`\kappa =0.137`$. After equilibration we generated 200 trajectories for each parameter set. The standard pseudo-fermion action is given by $`\rho =0`$. First of all, for the same step size $`\delta \tau `$ the acceptance with the modified pseudo-fermion action is higher than for the standard action. The maximum of the acceptance rate is rather shallow for both integration schemes. It is located at $`\rho 0.5`$.

Next we performed longer simulations (with 6000 to 8000 trajectories each) for the standard pseudo-fermion action ($`\rho =0`$) and the optimal $`\rho =0.5`$ in the modified pseudo-fermion case. This time we tuned the step-size such that $`P_{acc}0.8`$. For the standard pseudo-fermion action and the leap-frog scheme we get with $`\delta \tau =0.025`$ the acceptance rate $`P_{acc}=0.793(3)`$. The leap-frog scheme with the modified pseudo-fermion action at $`\rho =0.5`$ gives $`P_{acc}=0.770(3)`$ for $`\delta \tau =0.04`$. Using the improved integration scheme, combined with the modified pseudo-fermion action even a step-size as large as $`\delta \tau =0.1`$ gives $`P_{acc}=0.883(2)`$. Note however that for the improved scheme the variation of the action has to be computed twice per time-step and for the leap-frog only once. For these more extended runs we have computed integrated autocorrelation times for the value of the plaquette and the number of iterations that are needed by the solver. It turned out that within error-bars the autocorrelation times are the some for all three runs reported above. Hence the modification of the pseudo-fermion action has no detectable effect on autocorrelation times (measured in units of trajectories).

In table 2 we give our results for the $`16^3\times 24`$ lattice at our largest value of $`\kappa `$. Starting after equilibration, we performed 100 trajectories for each parameter set. Here the maximum of the acceptance rate has become sharper than for the $`8^3\times 24`$ lattice at $`\kappa =0.137`$. For the leap-frog scheme the largest acceptance rate is still reached at $`\rho 0.5`$, while for the scheme of Sexton and Weingarten the optimum is shifted down to $`\rho 0.2`$. It is interesting to note that the improved scheme profits much more from the modified pseudo-fermion action than the leap-frog scheme. In the case of the leap-frog scheme the step-size can only be doubled, while for the improved scheme the step-size can be more than tripled. In the last column of table 2 we give the total number of applications of $`\widehat{Q}^2`$ per trajectory. This number is proportional to the numerical effort of the simulation. Comparing the leap-frog scheme at $`\rho =0`$ with the improved scheme at $`\rho =0.2`$, we find a reduction of the numerical cost by a factor of roughly $`2.4`$.