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# Keck Spectroscopy of Red Giant Stars in the Vicinity of M31’s Massive Globular Cluster G11footnote 11footnote 1Data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.

## 1 Introduction

The outer regions of M31 have become an increasingly complicated field of study as it has become clear in recent years that the role of accretion in halo formation is of considerable importance. Ferguson et al. (2002) present star-count maps showing what appear to be extensive tidal disturbances in the halo of M31, including in the vicinity of the massive globular cluster G1. Reitzel & Guhathakurta (2002, hereafter RG02) find evidence for a subtle stream-like feature, in an outer halo field located 19 kpc from the center in projection along the southeastern minor-axis, using a combination of kinematics and metallicity measurements of red giant branch (RGB) stars. Guhathakurta & Reitzel (2002) confirm that this feature continues along the minor axis in two inner halo fields located near the globular clusters G312 and G302, located 11 and 7 kpc from the nucleus of M31 respectively near the southeastern minor axis. M31’s two closest satellites M32 and NGC 205 are known to be undergoing tidal stripping (Choi, Guhathakurta, & Johnston, 2002); yet there is no definite proposal for a companion that might have been responsible for the large-scale streams seen in the halo.

The area around G1 is a particularly interesting field to study, as this object has been proposed to be the core of a tidally-disrupted dwarf galaxy (Meylan et al., 2001). If this is the case, one might expect to find the tidal debris surrounding the main body of the object with velocities and metallicites similar to G1 itself. In addition, the field around G1 is expected to have roughly equal numbers of M31 halo and disk stars (Reitzel, Guhathakurta, & Gould, 1998; Hodder, 1995) so this gives us the opportunity to study the disk population of M31 further out ($`r34`$ kpc) than has been done to date. Ferguson & Johnson (2001) study a field 30 kpc from the nucleus of M31 along the NE major axis and estimate a mean metallicity of $`[\mathrm{Fe}/\mathrm{H}]0.7`$; they find that the population is mostly old ($`>8`$ Gyr) but there is evidence for an intermediate-age population as well. In a paper that accompanies this work, Rich et al. (2003) report evidence for an intermediate-age population (6–8 Gyr) only 2 kpc from the location of G1. Davidge (2003) examines the outer disks of NGC 2403 and M33 and finds evidence for an intermediate-age population well outside the current star-forming disk in both galaxies.

The observations (imaging and spectroscopy), data reduction, and analysis are presented in § 2, a discussion follows in § 3, and a summary in § 4.

## 2 Observations and Data Analysis

### 2.1 Imaging/Stellar Photometry

The Low Resolution Imaging Spectrograph (LRIS; Oke et al., 1995) on the Keck II 10-m telescope is used in both imaging and spectroscopic modes for this project. The LRIS imaging data were obtained on August 15, 1998 (UT) and consist of single 5-min exposures in the $`V`$ and $`I`$ bands centered on the globular cluster G1. The seeing FWHM was about $`0.8^{\prime \prime }`$ and the sky conditions photometric. The $`2048\times 1600`$ pixel images cover $`7.3^{}\times 5.7^{}`$ with a pixel scale of $`0.215^{\prime \prime }`$. After standard initial processing of the data—2D overscan subtraction, trimming, flat fielding, and fringe removal (in the $`I`$-band only), the DAOPHOT software package (Stetson, 1987) is used for object detection and $`(V,I)`$ photometry. Star-galaxy separation is done on the basis of image morphology. Several astrometric standard stars from the USNO Catalog happen to lie on our LRIS images and this allows for accurate calibration of the stellar ($`x`$$`y`$) positions into ($`\alpha `$$`\delta `$) coordinates.

Archival Hubble Space Telescope222Based on observations made with the NASA/ESA Hubble Space Telescope obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA Contract NAS 5-2655. (HST)/Wide Field Planetary Camera 2 (WFPC2) images from programs GO-5464 and GO-5907, two pointings centered on G1 but at different telescope roll angles, are also analyzed. Each pointing consists of images in the F555W and F814W bands (roughly equivalent to the $`V`$ and $`I`$ bands, respectively), with total exposure times per band of 1660 and 1280 s (GO-5464) and 2200 and 1800 s (GO-5907). The WFPC2 images are processed through the standard HST pipeline, and the HSTphot package (Dolphin, 2000) is used to obtain a list of stellar positions and ($`V`$$`I`$) photometry on the Johnson/Cousins system based on the transformation relations of Holtzman et al. (1995).

The agreement in stellar magnitudes between the two WFPC2 pointings is better than 0.1 mag, and the measurements are averaged for stars common to both pointings. The WFPC2 pointings are contained entirely within the LRIS imaging field and cover only its central portion. The LRIS $`V`$ and $`I`$ magnitude zeropoints are adjusted to match WFPC2 photometry using stars in the overlap region; the rms difference between WFPC2 and (adjusted) LRIS magnitudes is 0.1 mag. Stellar photometry with WFPC2 is somewhat more accurate than with LRIS, so the former is used wherever possible ($`30\%`$ of the final sample of stars).

### 2.2 Spectroscopy

A sample of 57 spectroscopic targets in the apparent magnitude range $`20<I<22`$ were selected from the above stellar photometry/astrometry list. Two multi-slit masks were designed using Drew Phillips’ simulator software, one having 30 slitlets and the other 27 slitlets on M31 RGB star candidates, with the targets distributed more-or-less uniformly over the LRIS field of view. Multi-slit spectroscopic observations were carried using Keck/LRIS during a two-night run on September 28–29, 1998 (UT). Each spectrum covers the spectral range $`\lambda \lambda 7550`$$`\mathrm{\hspace{0.25em}8850}\mathrm{\AA }`$ containing the near-infrared Ca ii triplet: $`\lambda \lambda 8498`$, 8542, and 8662 Å. The instrumental spectral/velocity resolution is 1.94 Å/68 km s-1 (FWHM); see RG02 for details. The total exposure times for the two masks is 1.7 and 2.0 hr. Individual exposures are typically 30 min long, although some exposures were stopped short due to telescope, instrument, and weather problems.

Overscan correction, 2D bias structure subtraction, and cosmic ray removal are accomplished using standard IRAF333IRAF is distributed by the National Optical Astronomy Observatories, which are operated by the Association of Universities for Research in Astronomy, Inc., under cooperative agreement with the National Science Foundation. tasks. Cosmic rays are removed on the basis of object sharpness and peak pixel brightness. They are masked from each image along with a surrounding 1-pixel buffer to remove the low-level wings of each event. A flat-field correction for each data frame is performed using a spectral dome flat that is well-matched to the data frame in terms of LRIS flexure effects. Data reduction issues/complications for LRIS spectra are discussed in some detail in RG02; that study did not however use the Phillips et al. (2003) reduction software that is used here.

Wavelength calibration, sky subtraction and extraction are all accomplished using the LRIS data reduction pipeline developed by Phillips et al. (2003). The software uses an optical model for the various elements of the LRIS spectrograph (collimator, grating, camera, etc.) to derive a mapping from the slitmask to the CCD detector as a function of wavelength. This optical model is based on spectrograph design drawings, and has been empirically refined using calibration spectra (arc lamp through a grid-of-holes mask) taken close to the observing run to account for misalignment of any of LRIS’ elements. Even so the model is only good to about 0.3 pixels ($`0.06^{\prime \prime }`$ in the spatial direction and $``$0.2Å in the dispersion direction). In addition, one must allow for small time-dependent alignment/focus errors, and variations from exposure to exposure because of instrument flexure. These errors are removed by low-order corrections: a zeropoint correction in wavelength measured from a bright night-sky emission line, and a plate-scale and offset which are solved for using the measured locii of slitlet edges.

### 2.3 Radial Velocity Measurement

In order to determine the radial velocity of each object, its final coadded spectrum is cross-correlated against a template spectrum (average spectrum of three control sample stars from RG02, where the coaddition is done after shifting each to zero velocity). The cross-correlation function (CCF) is computed from $`1000`$ to +1000 km s-1, covering a plausible range of radial velocities for stars associated with M31. The CCF technique yields an unambiguous peak and a reliable radial velocity for 41 of the 57 objects comprising the main sample of potential M31 targets. A complete description of this CCF procedure is given in RG02.

The radial velocity determined from the location of the CCF peak, $`v_{\mathrm{obs}}`$, is corrected to the heliocentric frame using the task RVCOR in IRAF. We estimate the rms error in radial velocity from the degree of significance of the CCF peak: $`\sigma _v=\sigma _v^{\mathrm{TD}}(1+r_{\mathrm{TD}})^1`$ (Tonry & Davis, 1979). The value of $`\sigma _v^{\mathrm{TD}}`$ is empirically found to be 77 km s-1 for our instrumental set-up (RG02). The mean $`1\sigma `$ error in velocity for this G1 field sample is 21 km s-1.

The success rate for radial velocity measurements in our sample is 41 out of 57, or about 72%. This is somewhat lower than the 80% success rate in the RG02 study, but the difference can be attributed to two factors:

* RG02 estimate that less than half their failures, about 7% of the spectroscopic sample, are background field galaxies. The surface density of M31 giants is probably higher near G1 ($`r34`$ kpc, major axis) than in RG02’s field ($`r19`$ kpc, minor axis): similar numbers of M31 halo stars given the 5:3 apparent flattening of the halo (Ferguson et al., 2002), but a larger number of M31 disk stars (Hodder, 1995). This would nominally imply a lower galaxy contamination fraction in our G1 field assuming an isotropic galaxy distribution. However, the RG02 spectroscopic sample was pre-screened against galaxies using $`UBRI`$ photometry (Reitzel et al., 1998), in addition to standard morphological star-galaxy separation, whereas no such color selection is done in the present study. Thus, a higher fraction of galaxies may have slipped into our G1 field spectroscopic sample.
* The remainder of the failures in the RG02 study are thought to be a result of inadequate S/N. The total exposure times for our G1 field spectroscopic masks are a factor of 2–3 shorter than for the RG02 masks. Based on tests using subsets of the RG02 data, we expect the failure rate due to inadequate S/N to be about 20% for the G1 field sample presented here.

### 2.4 Metallicity Estimation

The metallicity of each star is estimated from its position in the ($`VI`$$`I`$) color-magnitude diagram Fig. 1, by comparing it to model isochrones from the Padova group (Girardi et al., 2000) with $`[\mathrm{Fe}/\mathrm{H}]=2.3`$, $`1.7`$, $`1.3`$, $`0.7`$, $`0.4`$, $`0.02`$, and $`+0.18`$ and $`t=12.6`$ Gyr. The isochrones are translated into apparent/observed $`I`$ vs. $`VI`$ space based on an adopted M31 distance of 783 kpc (Stanek & Garnavich, 1998; Holland, 1998), or a true distance modulus of $`(mM)_0=24.47`$, and a mean reddening of $`E(BV)=0.06`$ towards G1 derived from the Schlegel, Finkbeiner, & Davis (1998) dust map. A standard slope of $`R_V=3.1`$ is assumed for the Galactic dust extinction law, which translates into $`E(VI)/E(BV)=1.4`$ (Cardelli, Clayton, & Mathis, 1989). The resulting model isochrones are fit with a Legendre polynomial of 6th order in $`VI`$ and 10th order in $`I`$ to interpolate between the isochrones. This yields a photometric estimate of each star’s metallicity, $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$. If the actual age of the stellar population is closer to 4 Gyr instead of the value of 12.6 Gyr adopted in this paper (Rich et al., 2003), the metallicity estimates would be revised upwards by about $`+0.3`$ dex (see Fig. 1).

The errors in metallicity are dominated by systematics in the method. The relative metallicities of the sample may be ranked to within 0.1 dex, but the true metallicity of each star is uncertain by at least 0.25 dex due to systematic errors such as differential reddening, age error/spread, variations in the degree of alpha enhancement, and inaccuracies in the models. The systematic error of 0.25 dex is added in quadrature to a random error component of 0.1 dex: conservatively, our metallicities have overall errors on the order of 0.27 dex.

The above error estimates apply only to stars located within the range of the model isochrones in Fig. 1. It is clear from the CMD though that a significant number of stars lie above the tip of the RGB and/or are bluer than the most metal-poor isochrone. As discussed in § 3, most of these outliers are foreground Galactic dwarf stars for which the $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$ estimate is in any case meaningless. Two of the outliers are probable members of M31’s disk (see below); we caution that their extrapolated $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}`$ estimates are very uncertain.

RG02 derive spectroscopic metallicity estimates from Ca ii line strengths. The lower S/N of our spectra makes such estimates unreliable so they are not presented here. We have verified though that the gross features of the \[Fe/H\] vs. radial velocity plot \[Fig. 2 (bottom)\] remain unchanged when the photometric metallicity estimates are replaced with spectroscopic ones.

## 3 Discussion

The distribution of heliocentric radial velocities in our sample shows a clear concentration near $`v450`$ km s-1 and another near $`v75`$ km s-1 \[Fig. 2 (top)\]. Based on this observed distribution, the sample can be crudely divided into three main components: Milky Way dwarf stars, M31 halo giants, and M31 disk giants. We expect that most of the 18 objects with $`v200`$ km s-1 are foreground Galactic dwarf stars (RG02; Ratnatunga & Bahcall, 1985) and do not consider these for any further analysis.

Seven objects lie in the velocity range $`400<v<200`$ km s-1. They are likely to be M31 field halo RGB stars, with some possibly representing tidal debris from G1. One star is potentially a member of the G1 globular cluster: it lies $`30^{\prime \prime }`$ from the cluster center, well within its tidal radius of $`54^{\prime \prime }`$ (Meylan et al., 2001) in projection; its metallicity $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}=0.74`$ is within the $`\pm 1\sigma `$ intrinsic \[Fe/H\] spread (0.39 dex) around G1’s mean metallicity of -0.95 dex (Meylan et al., 2001); its radial velocity $`v=377`$ km s-1 is within the $`\pm 2\sigma `$ intrinsic velocity dispersion ($`\sigma _v=28`$ km s-1) around G1’s systemic velocity of $`v=331`$ km s-1 (Meylan et al., 2001). Three of the remaining “halo-like” objects have velocities and metallicities which are within $`\pm 1\sigma `$ of G1’s values and two more lie within $`\pm 2\sigma `$ \[Fig. 2 (bottom)\]. However, none of these five stars are physically close to G1, the closest being more than two tidal radii away. These stars may represent tidal debris from G1; however the small size of our sample makes it impossible for us to draw any firm conclusions.

The remaining 16 objects with $`v<400`$ km s-1 appear to be tightly clustered around a mean velocity of $`451`$ km s-1. This is similar to the velocity of the 21-cm neutral hydrogen line, $`v_{\mathrm{HI}}516`$ km s-1 for the gaseous disk $`10^{}`$ due east of G1; however, no HI gas has been detected at the exact location of G1 (Thilker, 2003). Sawa & Sofue (1982) fit a linear density-wave model (Lin, Yuan, & Shu, 1969) to the mean rotation curve derived from the high-sensitivity HI survey by Cram, Roberts, & Whitehurst (1980) in order to construct a velocity field map of M31. Their model predicts a disk velocity of $`v455`$ km s-1 at our field location (G1 is at a projected distance of $`r34`$ kpc from the galaxy center near its SW major axis). Sofue & Kato (1981) use the mean rotation curve observed for M31 and assume an inclination of $`i=77^{}`$ to construct a radial velocity field: this predicts a disk velocity of $`v480`$ km s-1 near G1. Both predictions agree with our measured mean velocity to within the errors. A Gaussian centered at $`v=451`$ km s-1 with $`\sigma =27`$ km s-1 fits the distribution well \[Fig. 2 (top)\]. This observed velocity spread is roughly equivalent to (if slightly larger than) our estimated velocity measurement error. Subtracting the measurement error in quadrature from the measured dispersion yields an intrinsic dispersion of less than 20 km s-1 for the sample of “disk-like” RGB stars, although this value is not well constrained because of the small sample size. The rms velocity dispersion of the HI gas is measured to be 8.1 km s-1 independent of position within M31’s disk (Unwin, 1983). Nolthenius & Ford (1987) find a velocity dispersion of about 38 km s-1 for a sample of M31 “disk” planetary nebulae located somewhat closer to the galaxy’s center ($`15<r<30`$ kpc), but it is possible that some of these objects belong to the dynamically hotter halo or thick disk components.

These “disk-like” RGB stars near G1 have a mean metallicity of $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}_{\mathrm{disk}}=0.8`$. The \[Fe/H\] distribution appears to be somewhat asymmetric: the peak is shifted towards the metal-rich end ($`0.55`$ dex) with an extended tail towards metal-poor values \[Fig. 2 (bottom)\]. By contrast, the seven “halo-like” stars have a mean metallicity of $`[\mathrm{Fe}/\mathrm{H}]_{\mathrm{phot}}_{\mathrm{halo}}=0.99`$. It should be noted, however, that the metal-rich end of these distributions are not well constrained because the spectroscopic sample is magnitude-limited (RG02): the tip of the RGB is not as bright for a metal-rich population as it is for a metal-poor one and this leads to a bias against metal-rich stars. In addition, our demarcation between “halo” and “disk” samples at $`400`$ km s-1 is arbitrary: it is possible that a small fraction of our “disk-like” stars actually belong to M31’s halo.

Our results on M31 outer disk stars can be compared to two other studies targeting the outer disks of spiral galaxies. Davidge (2003) finds mean metallicities of $`[\mathrm{Fe}/\mathrm{H}]1`$ in the outer parts of the Sc galaxies M33 and NGC 2403. Ferguson, Gallagher, & Wyse (1998) find gas phase \[O/H\] abundances that are roughly 10% solar in the far outer regions (1.5 –2$`R_{25}`$) of late-type disk galaxies; assuming a solar \[O/Fe\] ratio, this gas would form stars with $`[\mathrm{Fe}/\mathrm{H}]1`$. The spiral galaxies in these studies are less luminous and of later Hubble type than M31, so it is perhaps not surprising that M31’s outer disk is more metal rich than theirs. In addition, the accompanying paper by Rich et al. (2003) describes stellar photometry in a deep Hubble Space Telescope/Wide Field Planetary Camera 2 field located only 2 kpc in projection from G1, and finds evidence for a population of objects with an age of 6–8 Gyr. Two of the disk-like stars in our spectrscopic sample lie well above the tip of the RGB (Fig. 1) and could be representative of an intermediate-age asymptotic giant branch population. This is consistent with the findings of the Davidge study. Thus, the cumulative evidence leads us to believe that the majority of metal-rich stars in our sample represents a population that formed in a disk. It is also possible, though less likely, that this population instead represents a merger event that happens to have the same radial velocity as the outer disk of M31.

## 4 Summary

We use Keck/LRIS multi-slit spectroscopy to measure the Ca near-infrared triplet in 41 candidate M31 giants in the apparent magnitude range $`20<I<22`$. We find 23 stars have radial velocities that are consistent with membership in M31; two-thirds of these M31 member candidates likely belong to a disk population. The disk stars have a mean heliocentric radial velocity of $`v=451`$ km s-1. A Gaussian centered at this velocity with $`\sigma =27`$ km s-1 fits the distribution indicating a true velocity dispersion in the disk of $`\sigma _{\mathrm{intrinsic}}<20`$ km s-1 (after accounting for velocity measurement error). This “disk-like” population has a mean metallicity of $`[\mathrm{Fe}/\mathrm{H}]=0.8`$; most of the stars are slightly more metal-rich than this, with a tail to lower metallicities. Although the velocities and metallicities are consistent with a disk population, we cannot rule out the possibility that these stars belong to a dynamically-cold stream from a recent satellite merger event.

Six stars have metallicities and velocities that are roughly consistent with G1’s values. One of these stars lies within the tidal radius of G1 (at least in projection) and is thus likely to be a member of the globular cluster. The remaining five could possibly represent tidal debris from G1, but are more likely to simply be M31 field halo stars. Even if they do represent G1 tidal debris, they make up no more than $`20\%`$ of the overall population, as most of the metal-rich stars in the field appear to belong to M31’s disk. A larger sample is needed in order to determine the exact contributions of these various populations to M31’s outer disk region.

Support for proposal GO-9099 was provided by NASA through a grant from the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy under NASA contract NAS 5-26555. P.G. acknowledges support from the National Research Council of Canada in the form of a 2002-2003 Herzberg fellowship, and is grateful to the Herzberg Institute of Astrophysics for hosting him during that time. He would also like to thank Joe Miller for his support through a UCO/Lick Observatory Director’s grant. We thank Marla Geha for a careful reading of the manuscript. The authors wish to recognize and acknowledge the very significant cultural role and reverence that the summit of Mauna Kea has always had within the indigenous Hawaiian community. We are most fortunate to have the opportunity to conduct observations from this mountain.


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# Preliminary results in unquenched Numerical Stochastic Perturbation Theory DESY-03-147; UPRF-2003-22

## INTRODUCTION

Numerical Stochastic Perturbation Theory (NSPT) is a numerical method to perform Lattice Perturbation Theory which has proven to be very powerful in the quenched approximation of Lattice QCD. In recent years  the unquenched version was introduced, whose first (benchmark) results were encouraging . The goal, which appears feasible, is to have NSPT competitive on any $`2`$-$`3`$ loops computation of quantities like renormalization constants (and possibly improvement coefficients, where needed) for potentially any fermionic action. An obvious first benchmark one can go through is the quark propagator for Wilson action. In other words, one is computing $`Z_\psi `$ to $`3`$ loops, for example matching to the RI’ scheme. In the following we only report on a byproduct, the critical mass for $`N_f=2`$.

## 1 The computational set-up

For a comprehensive account of the formulae of unquenched NSPT we refer the reader to . We briefly discuss instead the computational set-up. Results are obtained on a $`32^4`$ lattice with $`N_f=2`$ Wilson action. The relevant configurations are generated on a APEmille crate ($`128`$ FPU’s for $`64`$ GFlops of peak performance). Smaller lattices to keep finite size effects under control are demanded to a PC cluster. Stability with respect to single vs double precision has been tested. Gauge is fixed (where needed) to the Landau condition (Fourier acceleration has turned out to be very helpful). Given the replication of the fields at every perturbative order, a single configuration on a $`32^4`$ lattice at $`3`$ loops (i.e. $`\beta ^3`$) level amounts to $`1.8`$ GB. We are collecting a large amount of configurations in order to set up a repository out of which any fermionic observable can be computed in perturbation theory to $`3`$ loops.

### 1.1 Status of unquenched computations

As already stated, the configurations we have been generating up to now are at $`N_f=2`$. Given the polynomial dependence of fermionic observable on $`N_f`$ in perturbation theory, it will be easy to fit it once configurations will be available also at other value of $`N_f`$. There is anyway a computation already on its way just now, which is that of the third order of the residual mass counterterm in Lattice Heavy Quark Effective Theory. The goal is to extend the unquenched result for the b-quark mass  to three loops accuracy for the perturbative subtraction which is needed to keep renormalons effects under control. An $`N_f=2`$ computation will be enough for this purpouse. In recent years other methods to compute the b-quark mass in completely non-perturbative ways have been proposed . The only unquenched computations available at the moment are anyway still the ones relying on HQET and perturbative subtractions of the residual mass, so we still think that it is worthwhile to proceed. The residual mass, as it was the case for the quenched case, is being computed out of the computation of the matching between lattice and potential scheme couplings, which in turns relies on computations of big Wilson loops. Quark bilinears are the obvious first quantities we are computing (again, at $`N_f=2`$ level, at the moment) in the quark sector of the theory. As a matter of fact also four fermions operators look feasible.

## 2 The critical mass

The quark propagator (which we denote by $`S(p^2,m)`$) is our first benchmark computation among the quark bilinears. In NSPT approach one actually computes $`S`$ and then proceeds to invert to get

$`\mathrm{\Gamma }_2(p^2,m)`$ $`=`$ $`S(p^2,m)^1`$
$`=`$ $`i\mathit{}m\mathrm{\Sigma }(p^2,m)`$
which is the quantity which actually encodes all the information. $`\mathrm{\Sigma }`$ in turns goes like

$$\mathrm{\Sigma }(p^2,m)=\mathrm{\Sigma }_0+i\mathit{}\mathrm{\Sigma }_1(p^2,m)+m\mathrm{\Sigma }_2(p^2,m)$$
(2)
where $`\mathrm{\Sigma }_0`$ is a pure lattice artifact (actually diverging as $`a^1`$). At $`m=0`$ it is the well-known critical mass, the additive renormalization one has to subtract from the bare lagrangian mass in order to obtain the bare mass that gets multiplicatively renormalized. It is the only quantity we are actually going to report on here (again, for $`N_f=2`$). Still it is worthwhile to note the features all $`\mathrm{\Sigma }_i`$ share with respect to our NSPT computation. As already stated, one first computes $`S`$, then inverts to get $`\mathrm{\Gamma }`$ and then projects on the (Dirac space) identity and the $`\gamma _\mu `$ in order to get the $`\mathrm{\Sigma }_i`$. Of course one takes advantage of the colour simmetry to improve the accuracy. The dependences on $`p^2`$ and $`m`$ are completely known at one loop level, while those on $`p^2`$ and $`m=0`$ are known from continuum perturbation theory (notice that from these one can elaborate on $`p^2`$ and $`m`$ dependence at $`2`$ and $`3`$ loops). The $`m=0`$ results are the ones we are interested in here (they also define the point where one would like to compute in general the renormalization factors $`Z`$). We used two IR regulators in order to get the $`m=0`$ results. We both plugged small $`m0`$ values in and subtracted zero modes in the $`m=0`$ simulations. Results showed that we can control the procedure to a good accuracy. On the lattice at a finite value of the lattice spacing $`\mathrm{\Sigma }\mathrm{\Sigma }(p^2)`$. The dependence on the lattice invariants one can construct as powers of $`pa`$ are actually the natural handles for the $`a0`$ limit.
The first and second loop contribution to the critical mass are analytically known . For $`N_f=2`$ they read

$$\mathrm{\Sigma }_0=2.6057\beta ^1+4.293\beta ^2+\mathrm{}$$
(3)
Notice that once one knows these values, one actually has to plug them in as counterterms in NSPT simulations (to keep their contributions into account at higher loops). In Fig. 1 we plot the component along the identity of $`\mathrm{\Gamma }_2`$ (i.e. $`\mathrm{\Sigma }_0`$, given the $`m=0`$ value) at order $`\beta ^1`$. This is plotted against $`p^2`$. The curve is not smooth since (as we have already pointed out) we know this is not a function of $`p^2`$ alone: the value extrapolated at $`p=0`$ is the quantity one is interested in. Notice that this is what one would call renormalized (with respect to the additive mass renormalization) perturbation theory: one has plugged the first two counterterms in, so $`\mathrm{\Sigma }_0`$ gets cancelled at one and two loops level. The confirmation of this at two loops level is clear in Fig. 2 (the same as Fig. 1 at $`\beta ^2`$ order). From Fig. 3 one can inspect that the result for the third order is within reach. We are not quoting a number at this preliminary stage, but the order of magnitude of the result is clear. Notice, by the way, that we plot the result from a very reduced set of configurations at a fixed time-step (in NSPT one performs simulations at a fixed value of the time-step used in integrating Langevin equation and then has to extrapolate to the continuum-time stochastic dynamics). We add just a few comments to have a rough idea of the order of magnitude of this new contribution to the (perturbative) critical mass. If one compares the perturbative result for the critical mass at three loops level with the one determined with non-perturbative methods, one finds that results are still quite far away from each other. To have an idea of the quite poor convergence of the series in the bare coupling: at $`\beta =5.5`$ the contribution of order $`\beta ^3`$ is some $`50`$% that of order $`\beta ^2`$ (which is in turns $`30`$% that of order $`\beta ^1`$).

## Conclusions and acknowledgments

By performing a three loops computation of the Wilson action critical mass at $`N_f=2`$ we showed that three loops computations are indeed feasible in unquenched NSPT. The goal is now to compute at this order various renormalization constants.
We thank G. Burgio for very interesting and helpful discussions.


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# Perfect state transfer in quantum spin networks

\]May 5, 2004

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## Abstract

We propose a class of qubit networks that admit perfect transfer of any quantum state in a fixed period of time. Unlike many other schemes for quantum computation and communication, these networks do not require qubit couplings to be switched on and off. When restricted to $`N`$-qubit spin networks of identical qubit couplings, we show that $`2\mathrm{log}_3N`$ is the maximal perfect communication distance for hypercube geometries. Moreover, if one allows fixed but different couplings between the qubits then perfect state transfer can be achieved over arbitrarily long distances in a linear chain.

The transfer of quantum states from one location (A) to another (B) is an important feature in many quantum information processing systems. Depending on technology at hand, this task can be accomplished in a number of ways. Optical systems, typically employed in quantum communication and cryptography applications, transfer states from $`A`$ to $`B`$ directly via photons. These photons could contain an actual message or could be used to create entanglement between $`A`$ and $`B`$ for future quantum teleportation between the two sites Bennett and Wiesner (1992). Quantum computing applications with trapped atoms use a variety of information carriers to transfer states from $`A`$ to $`B`$, e.g. photons in cavity QED Guthörlein et al. (2001) and phonons in ion traps Leibfried et al. (2003). These photons and phonons may be viewed as individual quantum carriers. However, many promising technologies for the implementation of quantum information processing, such as optical lattices Mandel et al. (2003), and arrays of quantum dots Kane (1998) rely on collective phenomena to transfer quantum states. In this case a “quantum wire”, the most fundamental unit of any quantum processing device, is made out of many interacting components. In the sequel we focus on quantum channels of this type. Insight into the physics of perfect quantum channels is of special significance for technologies that route entanglement and quantum states on networks. These technologies range from the very small, like the components of a quantum cellular automaton, to the medium-sized, like the data bus of a quantum computer, to the truly grand, like a quantum Internet spanning many quantum computers.

In this Letter, we address the problem of arranging $`N`$ interacting qubits in a network which allows the perfect transfer of any quantum state over the longest possible distance. The transfer is implemented by preparing the input qubit $`A`$ in a prescribed quantum state and, some time later, by retrieving the state from the output qubit $`B`$. The network is described by a graph $`G`$ in which the vertices $`V(G)`$ represent locations of the qubits and a set of edges $`E(G)`$ specifies which pairs of qubits are coupled. The graph is characterized by its adjacency matrix $`A(G)`$,

$$A_{ij}(G):=\{\begin{array}{cc}1\text{ if }(i,j)E(G)\hfill & \\ 0\text{ otherwise.}\hfill & \end{array}$$
(1)
It has two special vertices, labelled as $`A`$ and $`B`$, which mark the input and the output qubits respectively. We define the distance between $`A`$ and $`B`$ to be the number of edges constituting the shortest path between them. Although this distance is defined on a graph, it is directly related to the physical separation between the input and output qubits, when a graph can be embedded in physical space.

The most desirable graph, for our purposes, is a linear chain of $`N`$ qubits with $`A`$ and $`B`$ at the two opposite ends of the chain. For fixed $`N`$ it maximizes the distance between $`A`$ and $`B`$. If we can switch on and off couplings between adjacent qubits then we can swap qubit states one-by-one along the chain, all the way from the input to the output. Such a dynamical control over the interactions between the qubits is still an experimental challenge. Theoretically, this challenge has been met by considerable progress in reducing the amount of control needed to accomplish quantum computation tasks Lloyd (1993). Moreover, it has been shown that this can also be achieved without direct control over inter-qubit interactions, as long as one has control over individual qubits Lloyd and Viola (2001). Even if just one qubit in the chain is controllable, then quantum communication can be effected Lloyd et al. (2003).

Quantum communication over short distances through an unmodulated spin chain has been studied in detail, and an expression for the fidelity of quantum state has been obtained Bose (2003). In contrast to these works, we focus on the situation in which the state transfer is *perfect*, i.e. the fidelity is unity, and can be achieved over arbitrarily long distances.

We consider networks in which state transfer is achieved by time–evolution under a suitable time–independent Hamiltonian, without any additional external control. This mechanism avoids possible errors arising from dynamical control of inter–qubit interactions. However, note that we do not consider the effects of any other source of errors in this paper.

Here, we show that a simple $`XY`$ coupling

$$H_G=\frac{1}{2}\underset{(i,j)E(G)}{}\left[\sigma _i^x\sigma _j^x+\sigma _i^y\sigma _j^y\right],$$
(2)
where $`\sigma _i^x,\sigma _i^y`$ and $`\sigma _i^z`$ are the Pauli matrices acting on the $`i`$th qubit, allows perfect state transfer between antipodes of a hypercube. Moreover, if we can engineer the strength of the couplings between the qubits then perfect state transfer can be also performed between the two ends of a linear chain. These tasks can be also accomplished with the Heisenberg, or exchange, interaction by a suitable modulation of the network, e.g., by placing it in a static but, in general, non-uniform external magnetic field. We shall elaborate on this point later on.

Although our qubits represent generic two state systems, for convenience of exposition we will also use the term spin as it provides a simple physical picture of the network. The standard basis for an individual qubit is chosen to be $`\{|\mathrm{\hspace{0.17em}0}|,|\mathrm{\hspace{0.17em}1}|\}`$ and we shall assume that initially all spins point ‘down’ along a prescribed $`z`$-axis, i.e. the network is in the state $`|\underset{¯}{0}=|\mathrm{\hspace{0.17em}0}_A00\mathrm{}00_B`$. This is an eigenstate of the Hamiltonian (2) corresponding to zero energy.

The Hilbert space $`_G`$ associated with a network of $`N`$ qubits is of dimension $`2^N`$. However, the state transfer dynamics is completely determined by the evolution in the $`N`$-dimensional subspace $`𝒮_G`$ spanned by the basis vectors $`|n`$, $`n=1,\mathrm{},N`$, corresponding to spin configurations in which all spins are ‘down’ apart from just one spin at the vertex $`n`$ which is ‘up’. Indeed, when we prepare the input qubit $`A`$ in state $`\alpha |\mathrm{\hspace{0.17em}0}+\beta |\mathrm{\hspace{0.17em}1}`$, the state of the network becomes

$$\alpha |\mathrm{\hspace{0.17em}0}_A00\mathrm{}00_B+\beta |\mathrm{\hspace{0.17em}1}_A00\mathrm{}00_B=\alpha |\underset{¯}{0}+\beta |\mathrm{\hspace{0.17em}1}.$$
(3)
The coefficient $`\alpha `$ does not change in time, as $`|\underset{¯}{0}`$ is the zero-energy eigenstate of $`H_G`$. The operator of the total $`z`$-component of the spin,

$$\sigma _{tot}^z:=\underset{iV(G)}{}\sigma _i^z,$$
(4)
commutes with $`H_G`$, which leads to the conservation of the total $`z`$-component of spin. This means that the state $`|\mathrm{\hspace{0.17em}1}|\mathrm{\hspace{0.17em}1}_A00\mathrm{}00_B`$ must evolve into a superposition of states with exactly one spin ‘up’ and all other spins ‘down’. Thus the initial state of the network evolves in time $`t`$ as

$$\alpha |\underset{¯}{0}+\beta |\mathrm{\hspace{0.17em}1}\alpha |\underset{¯}{0}+\underset{n=1}{\overset{N}{}}\beta _n(t)|n.$$
(5)
The dynamics are effectively confined to the subspace $`𝒮_G`$. The Hamiltonian $`H_G`$, when restricted to this subspace, is represented by an $`N\times N`$ matrix that is *identical* to the adjacency matrix $`A(G)`$, Eq. (1), of the underlying graph $`G`$. Due to this, one may express the time evolution of the network in the $`𝒮_G`$ subspace as a continuous-time quantum walk on $`G`$ (first considered by Farhi and Gutmann in 1998 Farhi and Gutmann (1998)).

The question we are interested in is: When will the quantum walk propagate from $`A`$ to $`B`$ with unit fidelity? To answer this, if we identify qubit $`A`$ with vertex $`1`$ and qubit $`B`$ with vertex $`N`$, we need to compute the probability amplitude that the network initially in state $`|\mathrm{\hspace{0.17em}1}`$, corresponding to $`|\mathrm{\hspace{0.17em}1}_A00\mathrm{}00_B`$, evolves after time $`t`$ to state $`|N`$, corresponding to $`|\mathrm{\hspace{0.17em}0}_A00\mathrm{}01_B`$, i.e.,

$$F(t)=N\left|e^{itH_G}\right|\mathrm{\hspace{0.17em}1}.$$
(6)
Perfect state transfer is obtained for times $`t`$ for which $`|F(t)|=1`$. Here and henceforth we take $`\mathrm{}=1`$.

Let us start with the $`XY`$ linear chain of qubits. In this case one can compute $`F(t)`$ explicitly by diagonalizing the Hamiltonian or the corresponding adjacency matrix. The eigenstates are given by

$`\stackrel{~}{|k}=\sqrt{{\displaystyle \frac{2}{N+1}}}{\displaystyle \underset{n=1}{\overset{N}{}}}\mathrm{sin}\left({\displaystyle \frac{\pi kn}{N+1}}\right)|n`$ (7)
with corresponding eigenvalues $`E_k=2\mathrm{cos}\frac{k\pi }{N+1}`$ for all $`k=1,\mathrm{},N`$. Thus

$$F(t)=\frac{2}{N+1}\underset{k=1}{\overset{N}{}}\mathrm{sin}\left(\frac{\pi k}{N+1}\right)\mathrm{sin}\left(\frac{\pi kN}{N+1}\right)e^{iE_kt}.$$
(8)
Perfect state transfer from one end of the chain to another is possible *only* for $`N=2`$ and $`N=3`$, with $`F(t)=i\mathrm{sin}(t)`$ and $`F(t)=\left[\mathrm{sin}\left(\frac{t}{\sqrt{2}}\right)\right]^2`$ respectively. For perfect state transfer in a chain, it is necessary that the ratios of the differences of eigenvalues of the related adjacency matrix $`A(G)`$ are rational numbers. The absence of perfect state transfer for $`N4`$ can be proved by showing explicitly that the above condition is not satisfied.

A chain of two or three qubits can serve as basic building blocks for networks that can perfectly transfer a quantum state over longer distances. This can be achieved by building networks which are multiple Cartesian products of either of the two simple chains.

In general the Cartesian product of two graphs $`G:=\{V(G),E(G)\}`$ and $`H:=\{V(H),E(H)\}`$ is a graph $`G\times H`$ whose vertex set is $`V(G)\times V(H)`$ and two of its vertices $`(g,h)`$ and $`(g^{},h^{})`$ are adjacent if and only if one of the following hold: (i) $`g=g^{}`$ and $`\{h,h^{}\}E(H)`$; (ii) $`h=h^{}`$ and $`\{g,g^{}\}E(G)`$. If $`\stackrel{~}{|k}`$ is an eigenvector of $`A(G)`$ corresponding to eigenvalue $`E_k`$ and $`\stackrel{~}{|l}`$ is an eigenvector of $`A(H)`$ corresponding to eigenvalue $`E_l`$ then $`\stackrel{~}{|k}\stackrel{~}{|l}`$ is an eigenvector of $`A(G\times H)`$ corresponding to eigenvalue $`E_k+E_l`$. This is because

$$A(G\times H)=A(G)𝟙_{𝕍()}+𝟙_{𝕍(𝔾)}𝔸(),$$
(9)
where $`𝟙_{𝕍()}`$ is the $`|V(H)|\times |V(H)|`$ identity matrix (see e.g. graphtheory ).

Now, consider a graph $`G^d`$ which is a $`d`$-fold Cartesian product of graph $`G`$. The propagator between the two antipodal vertices in $`G^d`$, namely $`A=(1,\mathrm{},1)`$ and $`B=(N,\mathrm{},N)`$, is simply

$$F_{G^d}(t)=\left[F_G(t)\right]^d.$$
(10)
The $`d`$-fold Cartesian product of a one-link chain (two qubits) and a two-link chain (three qubits) lead to one-link and two-link hypercubes with $`|F(t)|`$ given, respectively, by

$$\left[\mathrm{sin}(t)\right]^d\text{and}\left[\mathrm{sin}\left(\frac{t}{\sqrt{2}}\right)\right]^{2d}.$$
(11)
Any quantum state can be perfectly transferred between the two antipodes of the one-link and two-link hypercubes of any dimensions in constant time $`t=\pi /2`$ and $`t=\pi /\sqrt{2}`$ respectively 111Note that continuous time quantum walk on the 1-link hypercube has recently been studied by C. Moore and A. Russell in *Randomization and Approximation Techniques: 6th International Workshop, (RANDOM 2002), Lecture Notes in Computer Science*, (Springer-Verlag, Heidelberg), vol. 2483, p. 164..

Let us mention in passing that our discussion here is related to comparative studies of continuous-time random walks on graphs. The mean hitting time between vertices $`A`$ and $`B`$ is the time it takes the random walk on average to reach $`B`$ starting at $`A`$. The classical mean hitting time between the antipodes in a one-link and two-link $`d`$-dimensional hypercube is given, for large $`d`$, by $`2^d`$ and $`3^d`$, respectively. One way to calculate this is to reduce the continuous-time random walk on the $`d`$-dimensional hypercube $`G^d`$ to a continuous-time random walk, with potential drift, in *one* and *two* dimensions, respectively, via the so-called lumping method (see e.g. Bovier (2003)). In contrast, as we have shown, the corresponding quantum hitting time is constant. This gives an exponential separation between the classical and quantum mean hitting times between the antipodes of one- and two-link hypercubes.

Thus we have shown that for a two-link hypercube of $`N`$ sites, the maximum distance of perfect quantum communication is $`2\mathrm{log}_3N`$. It is an interesting open problem to see if, given $`N`$ qubits, one can construct a network with identical couplings in which any quantum state can be perfectly transferred over a larger distance.

An improvement of the perfect quantum communication distance to $`N`$ is, however, possible if one allows for different, but fixed, couplings between qubits on a chain. In order to see how to do this, let us start with a convenient relabelling of qubits. One may associate a fictitious spin-$`(N1)/2`$ particle with an $`N`$-qubit chain and relabel the basis vectors as $`|m`$, where $`m=\frac{1}{2}(N1)+n1`$.

The input node $`|A`$ can be labelled both as $`|n=1`$ and $`|m=\frac{1}{2}(N1)`$, and the output node $`|B`$ both as $`|n=N`$ and $`|m=+\frac{1}{2}(N1)`$. An example for $`N=6`$ is depicted in Fig. 1. Now let the evolution of the chain be governed by a modified version of (2),

$$H_G=\underset{(n,n+1)E(G)}{}\frac{J_n}{2}\left[\sigma _n^x\sigma _{n+1}^x+\sigma _n^y\sigma _{n+1}^y\right],$$
(12)
which, when restricted to the subspace $`𝒮_G`$, is of the form

$$\left(\begin{array}{ccccc}0& J_1& 0& \mathrm{}& 0\\ J_1& 0& J_2& \mathrm{}& 0\\ 0& J_2& 0& \mathrm{}& 0\\ \mathrm{}& \mathrm{}& \mathrm{}& \mathrm{}& J_{N1}\\ 0& 0& 0& J_{N1}& 0\end{array}\right).$$
(13)
The above matrix, Eq. (13), is identical to the representation of the Hamiltonian $`H`$ of a fictitious spin $`S=\frac{1}{2}(N1)`$ particle: $`H=\lambda S_x`$, where $`S_x`$ is its angular momentum operator and $`\lambda `$ is some constant. In this case, the matrix elements $`J_n`$ are equal to $`\frac{\lambda }{2}\sqrt{n(Nn)}`$. The evolution

$$U(t)=\mathrm{exp}\left(i\lambda tS_x\right),$$
(14)
of the network represents a rotation of this fictitious particle. The matrix elements $`n^{}\left|U(t)\right|n`$ of this rotation matrix are well-known and in particular the probability amplitude for state transfer is

$$F(t)=N\left|U(t)\right|\mathrm{\hspace{0.17em}1}=\left[i\mathrm{sin}\left(\frac{\lambda t}{2}\right)\right]^{N1}.$$
(15)
Thus perfect transfer of a quantum state between the two antipodes $`A`$ and $`B`$ is obtained in a constant time $`t=\pi /\lambda `$.

Each such engineered qubit chain can be viewed as a projection from a graph having identical qubit couplings. In fact, there is an entire family of such graphs $`𝒢`$ that project to this chain. Motivated by the ‘column method’ of Childs et al. (2003), we define $`𝒢`$ as the set of graphs whose vertices can be partitioned into $`N`$ columns $`G_n`$ of size $`|G_n|=\left(\genfrac{}{}{0pt}{}{N1}{n1}\right)`$ that satisfy the following two conditions for $`n=1,\mathrm{},N`$: ($`i`$) each vertex in column $`n`$ is connected to $`Nn`$ vertices in column $`n+1`$, and ($`ii`$) each vertex in column $`n+1`$ is connected to $`n`$ vertices in column $`n`$. An important example of a graph in $`𝒢`$ is the one-link hypercube, where columns are defined as the set of vertices reachable in $`n`$ links. The evolution of a state at $`A`$ (the first column) under $`H_G`$ (eq. (2)) remains in the column space $`_{col}_G`$, spanned by

$$|\text{col }n=\frac{1}{\sqrt{|G_n|}}\underset{m=1}{\overset{|G_n|}{}}|G_{n,m}$$
(16)
where $`G_{n,m}`$ labels the vertices in $`G_n`$. Hence, we restrict our attention to $`_{col}`$ in which the matrix elements of $`H_G`$ are given by

$$J_n=\text{col }n\left|H_G\right|\text{col }n+1=\sqrt{n(Nn)},$$
(17)
the same as in the engineered chain.

In our analysis we have focused on qubits coupled with the $`XY`$ interaction. The choice of this interaction was dictated by its simple connection with the adjacency matrix. We should add, however, that our considerations remain valid if we choose the Heisenberg interaction and compensate for the diagonal elements in the $`S_G`$ subspace. For example, the Heisenberg model with local magnetic fields,

$$\frac{1}{2}\underset{j=1}{\overset{N1}{}}J_j\stackrel{}{\sigma }_j\stackrel{}{\sigma }_{j+1}+\underset{j=1}{\overset{N}{}}B_j\sigma _j^z,$$
(18)
where $`\stackrel{}{\sigma _j}=(\sigma _j^x,\sigma _j^y,\sigma _j^x)`$ and $`B_n=\frac{1}{2}(J_{n1}+J_n)\frac{1}{2(N2)}_{k=1}^{N1}J_k`$, gives exactly the same state transfer dynamics as the $`XY`$ model.

Our analysis is not restricted to pure states; the method presented here works equally well for mixed states. It can also be used to transfer or to distribute quantum entanglement.

In conclusion, in this Letter we have proven that perfect quantum state transfer between antipodal points of one-link and two-link hypercubes is possible and perfect quantum state transfer between antipodal points of $`N`$-link hypercubes for $`N3`$ is impossible. The transfer time on these hypercubes is independent of their dimension. In addition, we have shown that a quantum state can be transferred perfectly over a chain of *any* length as long as one can pre-engineer inter-qubit interactions. These networks are especially appealing as they require no dynamical control, unlike many other quantum communication proposals.

###### Acknowledgements.

This work was supported by the CMI grant, AStar Grant No. 012-104-0040 and the EU under project RESQ (IST-2001-37559). MC was supported by a DAAD Doktorandenstipendium and the EPSRC. ND would like to thank N. Cooper and A. Bovier for helpful discussions. AL was supported by Hewlett-Packard and would like to thank A. Childs, S. Gutmann, E. Farhi, and J. Goldstone for collective helpful discussions.


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# Charge-carrier transport properties of ultrathin Pb films

## 1 Introduction

Spatial confinement of the electron motion in the direction normal to the film causes quantisation of the perpendicular momentum and consequently a discrete set of electron energy subbands. This leads to a variety of quantum-size effects (QSE), like oscillation of the charge-carrier density, Fermi energy, electrical conductivity and of the Hall coefficient as a function of film thickness, to mention only a few of them. Although appreciable progress has been made in understanding the QSE, many aspects are still unclear. Here we will discuss the electronic band structure and its consequences on the electronic charge transport with and without magnetic field in ultrathin films.

The classical size effect on the conductivity of thin films is explained with the Fuchs and Sondheimer theories F38 ; S52 ; S83  which relate the electrical conductivity in the film and surface or interface scattering. Their approach is based on the Boltzmann transport equation for bulk electrons that are partially reflected and partially scattered on the film surfaces. Assuming diffuse and elastic surface scattering they find a linear thickness dependence of the conductivity, often in agreement with experiments even for film thicknesses $`d`$ much smaller than the electron elastic mean free path $`\mathrm{}`$, although the picture of 3-dimensional electron motion with specular reflections at the surface or interface makes sense only when $`d>>\mathrm{}`$. A linear $`d`$dependence of the conductivity has also been obtained by Camblong and Levy CL99 , who used the Kubo formalism and assumed a free-electron model with diffuse scattering on the boundaries.

A quantum size effect is the oscillation of the conductivity with thickness $`d`$, observed in the layer-by-layer growth mode of thin films. These oscillations have the period of the perpendicular lattice spacing and are caused by the roughness of films with partial monolayers that are not closed. For film thicknesses $`d<<\mathrm{}`$ the discrete nature of the electron energy levels becomes essential and other quantum-size induced effects emerge on top of the layer-by-layer induced oscillations. The transport of free electrons in confined geometries has been discussed by Sandomirskii S67  and later by Trivedi and Ashcroft TA88 . They predicted a saw-tooth like oscillations of the in-plane conductivity with thickness. The period of the oscillation is equal to half the Fermi wavelength $`\lambda _F`$ TA88 . In reality, however, the film thickness increases in monolayer steps and not continuously as assumed in the above models. Therefore, one expects a range of thicknesses with large QSE amplitudes when $`d`$ is close to a multiple of $`\lambda _F/2`$, separated by regions with small QSE.

Apart from the theoretical attempts mentioned above, there have been several others which describe charge transport in thin films GD86 ; TJM86 ; FC89 ; C90 ; MS00 ; JE01 ; PH01 . Common to most of them is the assumption of free electrons. However, models based on free electrons break down if they are used to explain the galvanomagnetic phenomena (like the Hall effect), which depend on details of the band structure and on the electron/hole ratio, as will be shown below. More quantitative models are needed that take into account the detailed band structure of the film under size quantisation.

In this paper we address the general issue of charge-carrier scattering, transport and Hall effect in ultrathin metallic films. The Hall coefficient has the advantage that it is more sensitive to the QSE-mediated changes in the bandstructure and less sensitive to the details of the scattering mechanisms than the electrical or Hall conductivities. The model calculations will be performed on free-standing Pb(111) slabs and compared with experiments for Pb on Si(111). As substrates, semiconductors are used because they have no electron states at the Fermi energy to which the metal conduction electrons, responsible for the charge transport, could couple. Semiconductors are also good insulators in the relevant temperature range (up to 150 K) so that they can be considered as an insulating substrate. Depending on substrate and annealing conditions, both crystalline and semi-amorphous films can be grown. This is important because it allows a comparison of magnetoconductive properties of crystalline and non-crystalline films. For the Hall coefficient the degree of crystallinity is of minor importance.

The bandstructure of free-standing ultrathin Pb(111) films has been calculated by Saalfrank S92  and more recently by Matrezanini et al. MSL01 . They discussed the role, QSE has on the oscillations of the Fermi energy $`ϵ_F`$ and of the density of electron states $`n_F`$ at $`ϵ_F`$ but did not consider the charge-carrier transport phenomena. Charge transport properties at low temperatures are dominated by scattering at bulk and surface imperfections. For most ultrathin metallic films with $`d<\mathrm{}`$, scattering at the surface roughness is much stronger than scattering at bulk imperfections, the electrical conductivity is limited by roughness of the boundaries to the vacuum and to the substrate. The variation of the conductivity with thickness $`d`$ of ultrathin rough metallic films has been investigated by Fishman and Calecki FC89 ; C90 . In case of free electrons and uncorrelated surface height fluctuations, they obtain a $`d^{2.1}`$ thickness dependence of the “residual” conductivity $`\sigma =[\rho (d)\rho (\mathrm{})]^1`$, where $`\rho (d)`$ is the in-plane film resistivity, and a Hall coefficient $`R_H`$ proportional to $`d`$. None of these dependences agrees with the experiments on ultrathin Pb films on Si(111), where an approximately linear thickness dependence of $`\sigma `$ and a strongly oscillating thickness dependence of $`R_H`$ has been reported JBKL ; JHB96 ; VHPP02 .

## 2 The Model

We treat metallic films as free-standing, ideally ordered slabs. The density functional theory (DFT) is applied to calculate the electronic band structure, density of states and Fermi lines. Using the Boltzmann transport equation in the relaxation time approximation and in two dimensions we then calculate the transport properties of ultrathin slabs. We will see that most of the charge-carrier transport properties as a function of layer thickness $`d`$ are already reproduced in such approach.

The basis of our charge-transport calculations are the electron band structures. In a slab, the translational symmetry in the direction normal to the slab is broken, $`k_{}`$ is no longer a good quantum number, and each band splits into $`d`$ discrete subbands. One can imagine these subband states as standing waves between the two surfaces. Of course, the subbands transform into a continuum of surface-projected bulk band states in the limit $`d\mathrm{}`$.

The question arises, when do we have to treat the electron states as confined in a slab and when as bulk states. The decisive quantity is the electron coherence length $`\mathrm{}_c`$. If $`\mathrm{}_cd`$, it is equivalent to the bulk mean free path and is determined by bulk scattering centres. When the coherence length exceeds the slab thickness, $`\mathrm{}_c>d`$, the electrons between the two slab boundaries behave as standing waves in the normal direction and as extended states in the other two directions. Therefore, in case of ultrathin slabs, one has to distinguish between the electron coherence length in the direction normal to the film, $`\mathrm{}_c`$, and the electron mean free path in the plane of the film, $`\mathrm{}_{mfp}`$, which is predominantly limited by the surface roughness.

The DFT calculations were performed on 1 to 8 monolayers thick, (111)-oriented Pb slabs, separated by $`10`$ Å of vacuum, and with periodic boundary conditions. If the vacuum layer were too thin, we would observe dispersion of the electron bands in the $`z`$ direction. Indeed, we observed no dispersion in the occupied bands. The electron band energies and the total energy were calculated ab-initio with the full-potential linearised augmented plane-wave method in the local-density approximation PW92  as implemented in the WIEN2k code BSL01 . A mixed basis set of augmented plane waves plus local orbitals (APW+lo) S00  for low orbital momenta ($`l2`$) and linearised augmented plane waves (LAPW) for all the higher orbital momenta were used. The spin-orbit interaction was included selfconsistently by applying the second-variational method and using the scalar-relativistic eigenfunctions as basis S94 . The Pb muffin-tin radius was set to 2.6 a.u. and a tetrahedral mesh of about 600 $`k`$points in the irreducible part of the Brillouin zone, Fig. 1, was used in the self-consistent electronic structure calculations. The kinetic-energy cutoff was set to $`E_{\mathrm{max}}^{\mathrm{wf}}=9.5`$ Ry and the plane-wave expansion cutoff to $`E_{\mathrm{max}}^{\mathrm{pw}}=196`$ Ry. Later, in the calculation of Fermi lines and conductivities, we used a mesh with about 4000 $`k`$ points in the irreducible part of the Brillouin zone.

First, the energy of bulk Pb FCC crystal was minimised to find the equilibrium bulk lattice constant, $`a_{\mathrm{calc}}=4.88`$ Å, which is 1.4% smaller than the experimental room-temperature value $`a_{\mathrm{exp}}=4.95`$ Å and 3% smaller than the calculated value reported by Materzanini et al. who used the Cambridge Serial Total Energy Package MSL01 . For the slab calculations, we used the corresponding in-plane hexagonal lattice constant, $`a=a_{\mathrm{calc}}/\sqrt{2}=3.45`$ Å. Except for $`d=1`$ ML, no visible change in the bandstructure is observed if either the experimental lattice constant was used in the simulations or if the lattice was unrelaxed.

The transport properties are calculated using the Boltzmann transport equation for two-dimensional systems in the relaxation-time approximation. The two-dimensional description is necessary when the charge-carrier mean free path exceeds the slab thickness. As we shall see later, this condition is fulfilled for all but the thinnest ($`d=1`$) slabs. For polycrystalline or amorphous metallic films the transport properties are isotropic in the plane of the surface and the conductivity is SAT92

$`\sigma _0={\displaystyle \frac{e^2}{4\pi ^2\mathrm{}d}}{\displaystyle \underset{n}{}}{\displaystyle d\mathrm{}_n\tau _n(ϵ_F)|\stackrel{}{v}_n(ϵ_F)|}`$ (1)
where $`e`$ is the electron charge, $`\stackrel{}{v}_n`$ the group velocity of an electron in the subband $`n`$ at the Fermi energy $`ϵ_F`$ and $`\tau _n(ϵ_F)`$ its relaxation time. The sum runs over all subbands crossing the Fermi energy and the integral is along each Fermi line. The spin degeneracy is included in the prefactors. The Hall conductivity is SAT92

$`\sigma _H={\displaystyle \frac{e^3}{(2\pi \mathrm{})^2d}}{\displaystyle \underset{n}{}}\tau _n^2(ϵ_F){\displaystyle d\mathrm{}_n\frac{1}{|\stackrel{}{v}_n(ϵ_F)|}}`$
$`\times \left(v_x^2{\displaystyle \frac{v_y}{k_y}}+v_y^2{\displaystyle \frac{v_x}{k_x}}\right).`$ (2)
The mechanisms influencing the relaxation time are elastic scattering on bulk imperfections and elastic scattering on rough surfaces, $`1/\tau =1/\tau _b+1/\tau _s`$. Inelastic scattering on phonons can be neglected if the conductivities are investigated at low temperatures. In ultrathin films, the main scattering mechanism is elastic scattering on surface roughness for which $`\tau _n(ϵ_F)`$ is given by

$`{\displaystyle \frac{1}{\tau _n(ϵ_F)}}={\displaystyle \frac{2\pi }{\mathrm{}}}{\displaystyle \underset{n^{}k^{}}{}}|n^{}k^{}|_i|nk|^2\delta (ϵ_n^{}(k^{})ϵ_F)`$ (3)
where $`n^{}k^{}|_i|nk`$ is the scattering matrix element. For small, uncorrelated islands, the matrix element is independent of $`n`$ and $`k`$, it is equal to $`U^2\rho _s/Sd^2`$ where $`U`$ is the strength and $`\rho _s`$ the surface density of the scattering centres C90 . $`S`$ is the area of the film. If this situation is fulfilled, the scattering is diffuse CL99  and the scattering rate simplifies to

$`{\displaystyle \frac{1}{\tau }}={\displaystyle \frac{U^2\rho _s}{2\pi \mathrm{}^2d^2}}{\displaystyle \underset{n}{}}{\displaystyle \frac{\mathrm{d}\mathrm{}_n}{|v_n(ϵ_F)|}}.`$ (4)
In this case the charge-carrier momentum is lost completely, scattering causes transitions between all subbands that cross $`ϵ_F`$ and also the relaxation time of the electrons at $`ϵ_F`$ is independent of the subband index $`n`$ and electron momentum $`k`$. In general, $`v_F`$ is only weakly $`k`$dependent so that $`\tau d^2/L`$ results, where $`L`$ is the length of all Fermi lines. As we shall see later, $`L`$ and therefore also $`\tau `$ and $`\sigma _0`$ are approximately linear functions of $`d`$.

## 3 Results

We start our analysis by presenting the results of the lattice relaxation and bandstructure calculations of relaxed Pb(111) slabs. The thickness dependence of the interlayer spacings is shown in Fig. 2. The topmost layer relaxes always inwards. In addition, we find a quantum-size induced oscillation of $`d_{ij}`$ as a function of thickness; we observe simultaneous inward relaxation of all investigated layers for $`d=2`$, 5 and 7 ML thick films. Whereas the relaxations of the topmost layers agree quite well with the values reported in Ref. MSL01 , the relaxations of the inner layers differ. Our spacings $`d_{23}`$ show similar QSE oscillations as in Ref. MSL01 , but they are systematically smaller ($`2`$% of $`d_{\text{bulk}}`$, $`d_{\text{bulk}}`$ is the bulk interlayer spacing in the (111) direction). The amplitude of the QSE oscillations in $`d_{34}`$ is $`1.5`$% of $`d_{\text{bulk}}`$ and is thus comparable to the amplitude of $`d_{34}`$ in Ref. MSL01 , but with opposite phases as a function of layer thickness.

Fig. 3 shows the excess slab energies $`E_{\mathrm{ex}}=E_{\mathrm{slab}}dE_{\mathrm{bulk}}`$, where $`E_{\mathrm{slab}}`$ is the total energy of a slab and $`E_{\mathrm{bulk}}=41834.809`$ Ry the energy/atom in the bulk. Clearly seen are the QSE-induced oscillations in $`E_{\mathrm{ex}}`$ with minima for 2, 4 and presumably also 8 ML thick slabs, in partial agreement with the DFT calculations of Ref. MSL01 .

The electron energy bands along the main symmetry directions of the two-dimensional hexagonal Brillouin zone for $`d=4`$ are shown in Fig. 4. Each band is split into $`d`$ subbands which do not cross because of spin-orbit interaction. The number of subbands crossing $`ϵ_F`$ is roughly proportional to $`d`$. This property will have direct consequences on $`\tau `$ and on the conductivities. The points of subband crossings with $`ϵ_F`$ form two-dimensional closed loops, i.e., Fermi lines. Depending on the occupancy of the states enclosed by a Fermi line we have hole- or electron-like carriers. Their ratio will play a crucial role in determining the sign of the Hall coefficient $`R_H=\sigma _H/\sigma _0^2`$. Also shown in Fig. 4 is the electron density of states. Close to the bottom of the subbands the density of states has steps, specific for parabolic bands in two dimensions. Proportional to $`d`$ is also the total length of Fermi lines, $`L`$, in the two-dimensional Brillouin zone, see Fig. 5. This, together with diffuse scattering, is the main reason why $`\sigma _0`$ is approximately proportional to $`d`$.

We next calculated the relaxation time, Eq. 4, assuming a potential depth 3 eV, a terrace height one ML ($`3`$ Å), a terrace area 100 Å2 ($`U=900`$ eVÅ3) and a terrace density $`\rho _s=10^4`$ Å-2, see Fig. 6. These numbers were chosen in order to simulate closely the experimental situation described in Ref. Pfen02  and to obtain a close fit to the experimental values for $`\sigma _0`$ and $`R_H`$ Pfen02 . We note that elastic scattering at the surfaces causes transitions between all subbands that cross the Fermi energy. The summation over all final states in the scattering rate (4) causes $`\tau d`$. As we see from Fig. 6, $`\tau d1`$ describes the thickness dependence better. The reason is found in the details of the bandstructure (see below). The deviations from linearity at $`d=3`$, 6 and 8 ML appear when the Fermi energy coincides with a local peak in the electron density of states, thus opening more channels for elastic scattering. Also shown in Fig. 6 is the “experimental” value $`\tau ^{\text{exp}}`$,

$`\tau ^{\text{exp}}={\displaystyle \frac{4\pi ^2\mathrm{}d\sigma _0^{\text{exp}}}{e^2𝑑l|v_n(ϵ_F)|}},`$ (5)
obtained from Eq. (1) by combining $`\sigma _0^{\text{exp}}`$ from Ref. VHPP02  with the calculated value for $`𝑑l|v_n(ϵ_F)|`$. We also calculated $`\sigma _0`$, Fig. 7, and $`\sigma _H`$, Fig. 8. $`\sigma _0`$ has a very similar thickness dependence as $`\tau `$, indicating, that $`\tau `$ is the main source of the thickness dependence of $`\sigma _0`$.

The Hall conductivity, $`\sigma _H`$, on the other hand, is a complicated function of $`d`$, mainly because of compensating effect of electron and hole subbands contributions.

There have been several attempts to relate the Hall coefficient to the electron density of states, in particular for disordered metals HMDO00 . Therefore we decided to test the above relations. In Fig. 9 we show the dependence of calculated $`\sigma _0/\tau `$ and $`\sigma _H/\tau ^2`$ on the position of the Fermi level for a $`d=4`$ ML slab. We artificially shift the Fermi energy and calculate the corresponding $`\sigma _0/\tau (ϵ_F)`$ and $`\sigma _H/\tau ^2(ϵ_F)`$. As is seen from this figure, $`\sigma _0/\tau `$ is a relatively smooth function of $`ϵ_F`$ whereas $`\sigma _H/\tau ^2`$ oscillates strongly with $`ϵ_F`$ and changes sign: it is negative at the bottom of each subband, when the charge carriers are electron-like, and positive at the top of the subbands when the carriers are hole-like. In between, they are complicated functions of the Fermi energy and reflect different singularities in the bandstructure. As a consequence, the dependence of $`R_H`$ on $`ϵ_F`$ is given predominantly by $`\sigma _H/\tau ^2`$. Comparison of $`\sigma _H/\tau ^2(ϵ_F)`$, Fig. 9, and of the density of states, Fig. 4(b), shows that for $`d=4`$ ML, there is no evident relation between $`R_H`$ and the density of states. Such a relation would be valid only if we had a single three-dimensional band, i.e. when the charge carriers at the bottom (top) of the band are electrons with $`R_H<0`$ (holes with $`R_H>0`$) and at the same time the density of states is a rising (falling) function of the energy. In case of several inter-penetrating bands, as is the case of thin films, such a simple picture breaks down BG74 ; M85 ; NMMP87 , as is also obvious from our results. We also find no obvious relation between $`\sigma _0`$ and the density of states.

## 4 Comparison with the experiments

In Figs. 6 and 7 we compare calculated $`\tau `$ and $`\sigma _0`$ with the experiments. It has been observed experimentally that the transport properties of Pb films are almost independent of the substrate reconstruction VHPP02 . Therefore, metals on Si can be considered to a reasonable first approximation as free-standing metal films. This is not true for the first Pb layer, which will be discussed separately below.

Clearly seen in theory and experiments is an approximately linear thickness dependence of $`\sigma _0`$ which corroborates the picture that the scattering is dominated by surface roughness and that the roughness does not change with film thickness.

We identify several conductivity regions. Below the percolation threshold at $`d0.8`$ ML the charge carriers are localised, the transport is strongly temperature activated and $`\sigma _0`$ is so small that it is of no relevance for our considerations.

Between the percolation threshold and 1 ML the Pb films are pseudomorphous, i.e. the lattice constant is $`10\%`$ larger than the corresponding bulk Pb value. We performed also DFT and conductivity calculations for a $`d=1`$ ML thick Pb slab with the lateral lattice constant of a Si(111) substrate and we find that the electrical properties of a 1 ML film are extremely sensitive to the lateral lattice constant $`a`$. A 10% increase in the lattice constant changes the metal to an indirect bandgap semiconductor. The experimental conductivity of a 1 ML film is very small and has an approximately linear temperature dependence VHPP02 , supporting the theoretical conjecture that the 1 ML Pb(111) films are semiconducting.

Between $`1`$ ML and $`3.5`$ ML, the annealed films are amorphous and $`\sigma _0^{\mathrm{exp}}`$ exhibits a small, almost linear increase with temperature up to $`100`$ K, indicating a small activated contribution. Films with $`d4`$ ML are crystalline and $`\sigma _0^{\mathrm{exp}}`$ decreases with increasing temperature (phonons). We could not observe any influence of disorder on the conductivity of ultrathin films. The experimentally observed dip in $`\sigma _0`$ at 3 ML (see Fig. 7) is fully reproduced in our calculation with ideally ordered slabs. It is related to the electronic bandstructure, but has nothing to do with disorder in the film. Therefore, it is a pure quantum-size effect.

The thickness dependence of $`\sigma _0`$ is, like $`\tau `$, $`d1`$. It is governed by scattering on the surface or interface roughness – bulk disorder would give a thickness-independent $`\sigma _0`$. The main source of the oscillations of $`\sigma _0`$ with $`d`$ is the quantisation of the Pb band structure in the direction normal to the film together with the strong spin-orbit interaction.

Our results for $`\sigma _0`$ are consistent with the picture that the electrons are subject to diffuse elastic scattering at the surfaces of the films F38 ; S52 ; CL99 , in agreement with the original Fuchs-Sondheimer model, but they are at variance with the model of scattering at surfaces with uncorrelated roughness, where $`\sigma d^2`$ was predicted C90 .

The calculated Hall conductivity is compared to $`\sigma _H^{\text{exp}}`$ in Fig. 8. The agreement is good except for $`d=5`$ ML where the discrepancy most probably lies in the lifetime broadening of the electron states VHPP02  which is neglected in the present analysis.

## 5 Discussion

Our calculation used for the interpretation of the experimental data is based on a DFT band structure calculation combined with the Boltzmann transport equation. The only adjustable parameter, used in the calculation, is the scattering strength $`U^2\rho _s`$. The physical scenario is described by electronic states in ultrathin films that are localised in the direction normal to the surface and are scattered by surface roughness. The electron states form discrete subbands since the electron coherence length, limited by scattering in the film bulk, exceeds the film thickness.

The results of the calculation are consistent with the picture that the electrons are subject to diffuse elastic scattering on film surfaces F38 ; S52 ; CL99  for which $`\sigma _0`$ and $`\tau `$ are proportional to the number of conducting metallic layers, in our case $`(d1)`$, in agreement with the original Fuchs-Sondheimer model and with the experiments VHPP02 . The (lateral) mean free path of electrons in Pb ultrathin films on Si(111) exceeds the Pb bulk lattice constant when $`d>1`$ ML. According to the Ioffe-Regel criterion IR60 , $`l1/k_Fa_b`$ ($`a_b`$ is the bulk lattice constant), the electrons in $`d>1`$ ML thick films are not localised, and the use of the Boltzmann transport equation is justified.

The essential difference between the Fuchs-Sondheimer and the present model is that in the former the electrons are described by three-dimensional Bloch states whereas in our approach the electron states are described by two-dimensional momenta $`k_{}`$ and discrete subbands. The former approach is adequate for thick slabs, whereas our approach is valid for ultrathin slabs when the electron coherence length exceeds the slab thickness $`d`$.

In experiment, no free-standing films can be investigated, i.e. an insulating substrate is always required that tries to impose its own periodicity on the adsorbed film, depending on the interface energies, and on lattice mismatch. For a perfect film, an atomically sharp interface and a well defined periodicity at the interface are required (e.g., in form of a superstructure). In the Pb/Si(111) case, where the lattice mismatch is approximately 10%, no lattice match, apart from the first monolayer, can be expected. This is the reason for the formation of the amorphous films up to 4 monolayers, whose many degrees of freedom are obviously needed to allow for the growth of a Pb film with its own lattice constant for thicker layers. Nevertheless, it seems that the short range order in these amorphous films is still sufficiently good to allow a comparison of conductivity and Hall conductivity calculated for perfect crystalline order with experimental data obtained in amorphous films. The calculations with perfectly ordered films even reproduce details of the conductivity as a function of layer thickness.

As seen from our analysis, the diffuse interface scattering mechanism still limits the conductivity, even for the crystalline films at larger $`d`$. For crystalline layers the interface to the vacuum is atomically smooth for complete layers, but can be roughened by adsorption of incomplete layers, as seen by a reduction in conductivity Pfen02 . These roughness-induced changes of conductivity, however, are small. Therefore, the Pb-vacuum interface does not seem to provide the main contribution to diffuse scattering for the crystalline Pb films (the terraces are too large and their density too small). An electronically still very rough interface, on the other hand, may exist between the crystalline and the amorphous layers. Because of the lack of order in the amorphous state, this interface scatters at random in all directions, i.e. it still acts as diffusely scattering interface. Additional contributions to electron scattering from the Si-Pb interface are conceivable.

The single pseudomorphous monolayer of Pb on Si(111) has a narrow indirect band gap and is thus semiconducting, according to the DFT calculations, in agreement with the experiments, where the conductivity has an approximately linear temperature dependence VHPP02 . This is not the case for free-standing Pb monolayers, which correspond to Pb deposited on semiconducting 1 ML Ag-covered Si(111)$`(\sqrt{3}\times \sqrt{3})`$ JHB96 , where Pb still has a Fermi line and is thus, strictly speaking, a metal, but with a very small conductivity.

## 6 Conclusions

Our analysis of the charge-carrier scattering and transport in ultrathin metallic Pb films has shown that they are very sensitive to the reduced dimensionality of ultrathin layers resulting in classical and quantum size effects. The relaxation time $`\tau `$ and the conductivity $`\sigma _0`$ are limited by the scattering on rough surfaces and are approximately linear functions of $`d`$ (classical size effect) with quantum-size induced deviations from linearity at $`d=3`$, 6 and 8 ML. The proportionality constant in $`\sigma _0(d1)`$ depends on roughness of the interface to the substrate. The deviations for $`d=3,6`$ and 8 ML appear when the Fermi energy coincides with a local maximum in the electron density of states and causes a drop in $`\tau `$. These deviations are the analogue of the condition $`idj\lambda _F/2`$ (where $`i`$ and $`j`$ are integers and $`\lambda _F`$ the Fermi wave length) in the free electron model S67 ; TA88 . $`R_H`$ is very sensitive to details of the bandstructure and to a large extent insensitive to disorder in the film and to surface roughness.

As demonstrated in this paper, the charge-carrier transport is very suitable for investigating the QSE, since it is to a large extent insensitive to disorder in the film and is limited by the interface roughness.

The quantum-size-induced oscillations of $`\sigma _H`$ and $`R_H`$ are strong and originate from partially compensating contributions to the Hall conductivity that emerge from different subbands crossing the Fermi energy. The advantage of $`R_H`$ over $`\sigma _H`$ is that $`R_H`$ is almost insensitive to the charge-carrier lifetime and consequently to ordering in the film.

Whereas one ML of free-standing Pb slab is metallic, a single monolayer of Pb, pseudomorphous with Si(111), is semiconducting. In both cases, however, the conductivity and the mean free path are small. The band gap in the pseudomorphous case is caused by spin-orbit splitting.

The method applied here can be used for other ultrathin metallic films, provided the electron coherence length (or mean free path) is larger than the film thickness. We have shown that the quantum-size effects depend on the details of the electronic bandstructure and cannot be treated quantitatively with the free electron models, in particular in case of heavier metals when the spin-orbit interaction is strong. This applies also to $`\sigma _H`$ which is very sensitive to details of the bandstructure.

###### Acknowledgements.

This work was supported by grants from the Deutsche Forschungsgemeinschaft, from the Deutsche Akademische Austauschdienst and from the Slovenian MSZS.


text:
# Why Quantum Information Processing

## 1 Organization of this course

Chapter 1: This Introduction: Logistics, Motivation and Introduction.

Chapter 2: Basics of quantum mechanics and quantum information.

Chapter 3: Elements of quantum computing and quantum error correction

Chapter 4: Quantum source coding

Chapter 5: Quantum channel coding

Chapter 6: Quantum cryptography I: Quantum key distribution

Chapter 7: Quantum cryptography II: Bit commitment, secret sharing, etc.

Some guest lecturers may also be invited for special topics on the subject.

## 2 Introduction

\[N.B. This brief note summarizes my personal perspective on the subject. Comments and criticisms are most welcome.\]

Quantum information processing (QIP) is a new and exciting area of inter-disciplinary research. It combines ideas in physics, mathematics, computer science and engineering. The main goal of QIP is to harness the fundamental laws of quantum mechanics to improve dramatically all aspects (e.g. acquisition, transmission, and processing) of information processing. In this introductory chapter, I will survey the motivation and power of QIP. More specifically, I will answer the following questions:

(1) What is QIP?

(2) Why QIP is interesting?

(3) What QIP can do?

(4) What QIP cannot do?

(5) What are the major challenges in QIP?

### 2.1 What is QIP?

Let me begin with the first question: What is QIP? One can think of QIP as a new quantization program. Its goal is combine and unify quantum mechanics with other areas of research such as theory of computing, cryptography, information theory and error-correcting codes. In the synthesis of the ideas of quantum mechanics with other subjects, new research problems appear. As a result of tackling those problems, new insights are gained and a more complete and unified theory emerge.

In some cases, such a synthesis can lead to the questioning of the very foundation of the original subject. Take the example of the theory of computation. It was commonly accepted for a long time that the Church-Turing thesis—that any computational model can be efficiently simulated by a conceptual device called the Turing machine—is a valid assumption/foundation of the subject. The upshot is that it does not really matter how a classical computer operates: Classical computers of different architectural designs essentially give equivalent computational power. However, quantum computing challenges the Church-Turing thesis: There is no known efficient classical algorithm for simulating the evolution of a quantum system. Moreover, in 1994, Peter Shor of AT&T made a remarkable discovery  that quantum computers can, in principle, factor large integers efficiently (i.e., in polynominal time in the size of the inputs). In contrast, no efficient classical algorithm for factoring is known.

Therefore, we have to ask the question: Does the Church-Turing thesis apply to a quantum computer? This is an important question. If we can answer this question one way or another, we are making an important conceptual breakthrough. Why is this so? Suppose the answer is yes. Then, there must exist an efficient classical algorithm for simulating any quantum system. Such a discovery will be a big surprise to quantum physicists and will make physicists and computational chemists who are interested in simulating quantum systems very happy. I have been told that much of the world’s computational power is used in computational chemistry. And an important part of computational chemistry is quantum chemistry. Added to this, our colleagues in lattice QCD or condensed matter physics or nanotechnologists will be delighted to learn about such classical algorithms! On the other hand, if the answer is no, then there will be a burning desire for us to work on the construction of a quantum computer, our ultimate computational machine.

Moreover, I remark that Shor’s discovery is far more than an intellectual curiosity. Indeed, the presumed hardness of factoring is the foundation of security of RSA encryption scheme, which is well-known standard encryption scheme. Since RSA is widely used to guarantee the security in electronic commerce and business, if a quantum computer is ever built, the whole foundation of security of electronic commerce and business will fall apart.

In the context of information theory, our viewpoint is that there is only one information theory—quantum information theory. Conventional information theory is simply a special case of quantum information theory. We hope that quantum information theory will make conventional information theory complete in an analogous way that the theory of complex numbers makes real numbers complete.

### 2.2 Why QIP is interesting?

#### 2.2.1 1. Applications of the fundamental laws of nature have been the driving force of economic growth.

I am impressed by the viewpoint of Prof. Michael Berry . Throughout history, life has been transformed by the conscious application of physical laws. In the nineteenth century, life was transformed by the Newton’s laws and later thermodynamics through heat engines, which were the driving force of the whole industrial revolution. Incidentally, Newton’s laws and thermodynamics are the foundations of mechanical engineering. In the twentieth century, life was similarly transformed by the application of Maxwell’s equations, through electricity and communicating words and pictures at the speed of light through electromagnetic waves. Incidentally, Maxwell’s equations can be regarded as an important foundation of electrical engineering. Looking forward to the twenty-first century, Michael Berry confidently proclaimed that: ”It is easy to predict that in the twenty-first century, it will be quantum mechanics that influences all our lives.”

He went to write: ”There is a sense in which quantum mechanics is already having profound effects. Leon Lederman claims that a large part of the gross national product of the industrial countries stems from quantum mechanics. I suppose he is refering to transistors—the ‘fundamental particles’ of modern electronics—that depend on properties of semiconducting materials designed by applying quantum mechanics to electrons in solids, and to lasers, where the Bose-Einstein statistics of identical particles generate coherent avalanches of photons to read the bar-codes in our supermarkets and guide delicate surgery in our eyes.”

#### 2.2.2 2. Predicted Demise of Moore’s Law

A main motivation of quantum information processing is the predicted demise of the Moore’s law . Gordon Moore—Co-founder of Intel—made an empirical observation that the number of transistors in a single chip has been growing exponentially with time. (It doubles every 18 to 24 months.) As a consequence, the computing power in a small computer, such as our PC, also grows exponentially with time. This exponentially grow is tied to the exponential grow in the chip market, which has been doubling about every five years.

Moore’s law cannot continue forever. There are two factors that will bring Moore’s law to an end. The first factor is economic. The cost of a fabrication facility has also been increasing exponentially with time, doubling every chip generation. This is called Moore’s second law. Currently, a single fabrication facility will take billions of dollars to build. By 2010, according to Moore’s second law, it may cost about $40 billion, which is roughly 10 percent of the total annual market at that time.

The second factor is technological. Incidentally, the Semiconductor Industry Association has published a National Technological Roadmap that studies the continuation of the current exponential growth in computational power until the year 2012. The number of technological obstacles for achieveing such exponential growth has been growing. Some of those obstacles are commonly believed to of fundamental, rather than technical origin. Indeed, one can consider the microscopic implication of Moore’s law. If one plots the number of impurities in a single transistor, one sees an exponential decrease with time. By extrapolation, one sees that by the year 2020 or so, the number of impurities per transistor is about one. That would mean that we will be effectively working with a single electron transistor. The operation of such a single-impurity/electron transistor must be described directly by quantum mechanics. Moreover, since electrons are indivisible, naive extrapolation of (the microsopic implication of) the Moore’s law will make no sense at all beyond the year 2020. The relevation is that quantum effects are going to play a dominant role in the operations of future transistors. A fundamental understanding of quantum effects will, therefore, be necessary for the continued increase in computing power.

Information revolution of the twentieth century was based on bulk quantum effects. There has been growing appreciation that this might only be the first phase of the information revolution. In the second phase of the information revolution, which will take place in the twenty-first century, it has been suggested that quantum physics may play a direct role in the operation of computing devices.

#### 2.2.3 3. QIP offers dramatic improvement over conventional information processing

Quantum information processing is interesting because it offers dramatic improvement over conventional information processing. See Section 3.

#### 2.2.4 4. QIP as a proof technique

One argument against QIP is that large-scale quantum computation may prove to be impractical. Moreover, even quantum mechanice might turn out only to be an approximation of nature. However, even in those cases, QIP would remain an important proof techique in solving mathematical problems. For instance, in , QIP is used a proof technique to obtain a better bound on conventional coding theory problem. Indeed, this supports the viewpoint is one should consider quantum information theory is a natural generalization of classical information theory and as such it provides us with new proof techniques in problems strictly in conventional information theory.

An analogy of quantum information processing is complex numbers. Even though all measured quantities are real (and we have yet to find a measurement that will give directly a complex output!), the usefulness of complex analysis is never in doubt!

#### 2.2.5 5. QIP is exciting

The final reason why QIP is interesting is that people often find QIP counter-intuitive, fascinating, provocative, and, most importantly, fun to work on. It is a young and rapidly evolving subject which may have lots of surprises waiting to be discovered.

Quantum mechanics is intellectually interesting because it challenges our way of thinking about the world. It changes the rules of what is possible or what is impossible. For instance, in conventional information theory, we accept without question that information can be copied and observed without change. However, in quantum mechanics, there is a well-known principle called the Heisenberg’s uncertainty principle which asserts that it is fundamentally impossible to know two conjugate observables—e.g. its position and momentum—simultaneously. As we will discuss later, an implication of the Heisenberg’s uncertainty principle is that quantum information cannot be copied. This is contrary to our classical intuition and is, in fact, the foundation of security of a new type of cryptographic schemes based on quantum mechanics—quantum cryptography. Heisenberg’s uncertainty principle ensures that an eavesdropper cannot copy quantum signals with disturbing them. In other words, an eavesdropper will necessarily leave her traces behind.

Quantum mechanics is one of the best battle-tested theory of the physical world. It has routinely been used to describe microscopic phenomena of nature inside atoms, lasers and solids. So far, it has agreed prefectly with experiments. Of course, every physical law is only a model of nature. When extrapolated to domains far beyond its original conception, it may eventually break down. Here, we are not concerned with this potential breakdown. We will regard quantum mechanics as a mathematical model and see how it influences our thinking of information theory.

### 2.3 What QIP can do?

Quantum computing can efficiently solve some hard problems that are intractable with conventional computers. A standard example is Shor’s efficient quantum algorithm for factoring, which is a hard problem studied by mathematicians for centuries and is also the foundation of security of standard RSA crypto-system. Therefore, “if a quantum computer is ever built, much of conventional cryptography will fall apart!” (Brassard).

Fortunately, quantum mechanics can be used to make codes as well as breaking them. Indeed, quantum cryptography (the art of code-making), in principle, allows perfectly secure communication between two parties in the presence of a technologically arbitrarily advanced eavesdropper. Quantum code-making will be discussed in Chapter 6. In summary, quantum mechanics has the potential to revolutionize both code-making and code-breaking.

Quantum information processing also allows other novel types of information processing. For instance, in a process called ”quantum teleportation”, a quantum state is decomposed locally in one spatial location and remotely reconstructed in another location through the communication of a classicacl message and the prior sharing of some quantum resource called ”entanglement”. While the communication of the classical message ensures that the process does not violate casuality, the very fact that the state of an object can be decomposed in one place and re-constructed in another even without knowing its complete description is a rather surprising phenomenon. It reminds people of science fiction and captures people’s imagination in the same way as teleportation in the TV series Star Trek.

Also, there are various multi-party computational or cryptographic tasks that are impossible in the conventional setting. Yet, by allowing the parties to share prior quantum correlations, they become possible.

### 2.4 What QIP cannot do?

There are tasks that even quantum information processing cannot do. The first example is to compute a “non-computable function” defined in the standard Church-Turing model. So, while quantum computing can speed up (sometimes dramatically) some computations, it can always be simulated by a classical computer—but perhaps with an exponential overhead in some resource—time or space or resolution.

A second example is a cryptographic task called quantum bit commitment. This will be discussed in Chapter 7.

### 2.5 What are the major challenges of QIP?

A first major challenge of QIP is to discover new tasks where QIP gives a dramatic advantage. For instance, invent a useful new quantum algorithm. One important open problem is the graph isomorphism problem. Quantum algorithms will be briefly discussed in Chapter 3.

A second major challenge of QIP is to construct a large-scale quantum information processing in the real world. While writing equations on paper is easy, building a real large-scale quantum information processing is a major technological challenge that many groups in the world have been working very hard on. See Chapter 3 for a brief discussion and  for details.

A third major challenge of QIP is to solve some of the well-known open problems in the subject. An example is to find an efficient way to compute the various quantum channel capacities defined in the literature. See Chapter 4.

A fourth major challenge of QIP is to continue the quantization program and apply it to other subjects. If one takes the quantization program seriously, one would believe that it is meaningful to pick almost any scientific subject and ask if and how it can be combined with quantum mechanics. For instance, one can start with control theory and ask how quantum control theory can be formulated. \[A caveat: It has been suggested that some subjects such as game theory may not have a particularly useful or natural quantum version. So, there may be limits to the viewpoint that every subject can be quantized.\]

A fifth major challenge is to use QIP as a proof technique to tackle problems strictly in classical information theory. The power and limitation of such a proof technique deserves investigations.