text:
# Studying Galaxy Formation with Hubble’s Successor

## 1. What Do We Need to Know About Galaxy Formation?

The “Cold Dark Matter” (CDM) or hierarchical paradigm of structure formation provides a useful framework for attempting to understand galaxies and cosmology. As the values of the cosmological parameters within this framework have become more and more tightly constrained by non-galaxy-based observations (like the cosmic microwave background and supernovae), most of the major uncertainties have to do with the messy “gastrophysics” that connects dark matter with the gas and stars that we can observe directly. Some of these issues include:

* Cooling — observations indicate that less of the gas in the Universe has cooled than is predicted by simulations. In particular, cooling in clusters seems to have been “shut off” by some unknown process.
* Star formation — what determines how efficiently a galaxy can turn cold gas into stars? How does this efficiency scale with redshift and galaxy properties? What is the physical basis of empirical scaling laws such as the “Kennicutt Law” (Kennicutt 1989; 1998), and are they universal? What factors determine the duration and efficiency of the bursts of star formation seen in interacting galaxies? Is the stellar initial mass function universal in space and time, and why does it have its observed shape?
* Stellar feedback — how does the energy from massive stars and supernovae affect the interstellar medium (ISM), intergalactic medium (IGM), and intracluster medium (ICM), and how does this impact future generations of stars? Is the main effect predominantly thermal or kinetic? How important are turbulence and large-scale galactic winds and outflows?
* Heavy elements and dust — how efficiently are metals expelled from the potential wells of galaxies? How did the ICM and IGM get so uniformly polluted with heavy elements? Is there a universal dust-to-metal ratio in all galaxies? What determines the degree of optical/ultraviolet extinction a galaxy experiences? Do the properties of dust in galaxies (composition, temperature, etc.) differ dramatically from one galaxy to another, or as a function of redshift?

While the observations obtained with the new generation of space-based facilities and the large number of 6-10 m-class ground-based telescopes now coming on line will doubtless bring us a much better understanding of many of these issues, I expect that even 10–15 years from now, some of them will not be completely put to rest. In the remainder of this paper, I focus on a few specific examples of observations that would utilize the unique capabilities of the proposed Hubble Space Telescope successor (the “Next HST” – NHST) to address important theoretical questions about galaxy formation.

## 2. What Could We Do with a 10 m Optical Telescope in Space?

At the risk of stating the obvious, I shall go through some of the capabilities and limitations of the proposed NHST facility for studying galaxies. The ultraviolet/optical wavelength sensitivity is optimal for studying objects with young stellar populations. There are many indicators of star-formation activity in this wavelength range, although they are suspect due to the uncertain effects of dust. Because of the large aperture and the location in space, NHST would have exquisite spatial resolution. Space-based observations also have lower background and so lower flux limits. This is useful for looking at high redshift or intrinsically faint and/or low surface brightness objects (a familiar lesson from HST). However, by $`z6`$, the Lyman break has redshifted into the I-band, so a purely optical telescope will not be useful for observing galaxies at $`z>6`$ or so (but that is what NGST is for).

Quantitatively, what would the proposed parameters of NHST allow us to do? The following calculations were done assuming a flat geometry, $`\mathrm{\Omega }_m=0.3`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, and $`H_0=70`$ km s-1 Mpc-1. Figure 1 (left) shows the apparent magnitude (AB system) or flux of several representative objects placed at different redshifts (no k-correction or evolution). The top line represents a large spiral galaxy similar to the Milky Way ($`M_B=20`$), the middle line represents a typical dIrr galaxy like the SMC ($`M_B=16`$), and the bottom line represents a very faint dwarf galaxy such as Sculptor ($`M_B=10`$). Assuming a flux limit on the order of a 0.5–1 nJy, which should be easily obtainable with NHST, we see that luminous $`LL_{}`$ galaxies will be easily visible out to $`z6`$. Even much fainter objects like the SMC (about three magnitudes below $`L_{}`$) will be visible to $`z2`$. Objects like the very faintest dwarf galaxies known in the Local Group (9–10 magnitudes below $`L_{}`$) will be very difficult to see at truly impressive redshifts — but they should be visible out to redshifts of $`z0.5`$–1, while currently these extremely tiny objects can only be studied very locally (mostly within the Local Group). Of course, surface brightness dimming will make these objects even more difficult to detect at large distances.

The right panel of Figure 1 shows the physical scale corresponding to the angular resolution of a diffraction limited 10 m telescope in the V-band (bottom curve). For comparison, the top curve shows the same quantity for the approximate angular resolution of the Wide Field Camera on HST (about 0.1 arcsec). This function is nearly flat at $`z>1`$, so that physical scales on the order of 0.1 kpc would be resolved at all redshifts of interest ($`z<6`$). In the following sections, I discuss some science goals that require this kind of resolution.

## 3. Dwarf Galaxies in the Nearby Universe

Dwarf galaxies have long presented a particular challenge to CDM. Most people are now familiar with the problem that CDM models tend to produce steep luminosity functions and too many low-luminosity galaxies (e.g., White & Frenk 1991; Kauffmann, White, & Guiderdoni 1993). It is usually assumed that this can be cured by invoking supernova (SN) feedback, but most models for SN feedback are currently quite ad hoc, and it is important to obtain better direct observational constraints on this process. This is one of the reasons that the study of nearby dwarf galaxies is so important.

Another form of this problem that has received a lot of attention recently is known as the “substructure problem”; virialized halos in high-resolution CDM simulations have large amounts of surviving substructure, from previous generations of dark matter halos that have merged to form a larger halo (Klypin et al. 1999; Moore et al. 1999). There are several hundreds of bound substructures with $`V_c>20`$ km s-1 within Local Group sized halos in the simulations, at least an order of magnitude larger than the number of dwarf galaxies observed in the Local Group (at most around 40).

To solve these problems within the context of standard CDM, clearly we must invoke some mechanism to either destroy these small halos or to prevent them from collecting gas and from forming stars. Supernova feedback may help, but would have to be strongly differential, much more effective in small mass objects than in large mass ones, in order to solve this problem without making star formation too inefficient in larger mass galaxies. Another possibility is that the presence of a photoionizing background could suppress gas infall and cooling in very small halos ($`V_c<30`$–50 km s-1). A number of recent studies using semi-analytic methods (Somerville 2002; Benson et al. 2002; Bullock, Kravtsov & Weinberg 2001) concur in the conclusion that if this effect (sometimes known as “squelching”) is as efficient as suggested by recent hydrodynamic simulations, then it can probably cure the substructure problem in the Local Group.

If the “squelching” picture is correct, there are a number of observational consequences that should be tested. There have been several recent proposals for ways to probe the substructure mass function in other galaxies using gravitational lensing (e.g., Metcalf & Madau 2001; Moustakas & Metcalf 2002). We might expect that an additional consequence of this picture would be that some small galaxies, which formed before the Universe became reionized, would experience a burst of early star formation but then be “squelched” — these objects should then have uniformly old stellar populations. This seems to be in conflict with the star-formation histories derived for dwarf galaxies in the Local Group — however, theory predicts that the halos that can collapse before reionization should be predominantly found in cluster environments (Tully et al. 2002). Another implication of the squelching picture is that as one goes down the mass function of dark matter halos, the mass-to-light ratio of halos should greatly increase. Since squelching is expected to be a somewhat gradual and stochastic process, one might be able to find very faint, surviving dwarf galaxies which could be used as dynamical tracers of the density field. Indeed, several candidates for these “dwarf groups”, with mass-to-light ratios about five times larger than those of normal groups, have been identified (Tully et al. 2002). A direct probe of squelching could also be obtained by measuring a “baryonic Tully-Fisher relation” (or the analog for spheroidals) for extreme dwarf galaxies ($`M_B10`$).

## 4. Structure and Kinematics of Galactic Disks

Another potentially serious problem for CDM-based models is the set of issues surrounding the internal structure of disk galaxies. It is now well-known that the density profiles of dark matter halos formed in dissipationless CDM simulations are “cuspy” – i.e., they rise fairly steeply in the center, with a slope of about $`r^1`$ (Navarro, Frenk, & White 1997 (NFW); Bullock et al. 2001; Power et al. 2002). It is difficult to reconcile the observed rotation curves of some dwarf and low surface brightness galaxies with these NFW halos, which seem to predict too much dark matter in the central part, leading to rotation curves that rise too abruptly. There is considerable disagreement, however, about whether there really is a problem or whether the discrepancies can be explained by selection effects or observational errors. All of the problematic objects are from a subclass of extremely late type, dwarf and/or low surface brightness (LSB) galaxies. Perhaps this population can be accounted for if they are formed within halos drawn from an extreme tail of low concentrations or flat inner profiles. In order to lay this debate to rest, we need high resolution kinematics for a statistically complete sample of galaxies, extending to very low luminosities and surface brightnesses. The existing samples are sparse because these tiny, faint objects are so difficult to detect, and even more difficult to obtain good spectra for. The resolution, sensitivity, and high S/N that could be obtained with NHST could provide the necessary breakthrough to determine whether this is indeed a “crisis” for CDM.

If there really is a problem, perhaps it can be solved by appealing to baryonic processes. It is generally argued that this is unlikely for the objects in question, which are clearly dark matter dominated in the center. To go this route, one must appeal to an event that occurred at an early stage, leaving no directly observable trace. For example, cusps could be destroyed by an early, intense burst of star formation which simultaneously drove all the gas out of the halo, perhaps combined with subsequent tidal heating (Gnedin & Zhao 2001; Dekel & Devor 2002). Weinberg & Katz (2002) proposed that a large and massive rotating bar in the high-redshift progenitors of present day galaxies could destroy the inner dark matter cusps. These solutions all involve events which should produce rather dramatic observational signatures but which must occur at high enough redshift that they are safe (for the moment) from direct confrontation with observations. Perhaps the best way to test these ideas is to look directly at the high redshifts where these processes are assumed to occur. NHST would be very useful for studying the internal structure and dynamics of the progenitors of present day galaxies, which may provide constraints on these kinds of scenarios.

It has also been suggested that there may be too much dark matter in the centers of luminous galaxies, like our own Milky Way (e.g., Binney & Evans 2001). Klypin, Zhao, & Somerville (2002; KZS02) found, however, that if there is moderate transfer of angular momentum from the baryons to the dark matter (about a factor of two), the detailed inner structure and kinematics of the Milky Way and M31 can be understood within the context of NFW halos (see Figure 2). The analytic solution of KZS02 is reminiscent of the process seen by Weinberg & Katz (2002) in their simulations.

One of the main uncertainties in interpreting galaxy rotation curve data is due to the difficulty in connecting the virial mass of the dark matter halo (typically, a few hundred kpc for bright galaxies) with the observed rotation curves, which probe only about the inner tenth of the halo. Especially for luminous galaxies, the gravitational force of the baryons is expected to significantly modify the profile in the central parts, where the baryons comprise about half of the mass. For the unique case of the Milky Way, we can reconstruct the mass profile over a huge range of scales (see Figure 2) by using different dynamical tracers: stellar kinematics on small scales (pc), the H i rotation curve on intermediate scales (kpc), and satellite velocities on large scales (100 kpc). As shown in KZS02, these combined data produce very strong constraints on the distribution of baryons and dark matter in the Milky Way. NHST could be used to obtain very high resolution kinematic data for the central parts of galaxies, and kinematic tracers of the outermost reaches of the halos of galaxies such as satellite galaxies, planetary nebulae, or globular clusters. These data could be combined with CO rotation curves from the Atacama Large Millimeter Array (ALMA) to obtain very tight constraints on the distribution of mass out to the virial radii of galaxies. This will be invaluable in understanding the complex process of disk formation and what determines the surface density profile and rotation curve of spiral galaxies. Similar exercises may be done for early type galaxies.

## 5. High Redshift Galaxies: What Are They?

We now know of the existence of well over a thousand galaxies at $`z>2`$. While this is an enormous achievement, in many respects we still do not know what these objects are. Are they disks or spheroids? Are their star-formation rates so much higher than present-day galaxies because they have been brightened by collisions, or because their disks have higher gas surface densities? Do they follow the same fundamental scaling relations as nearby galaxies? What objects in the lower redshift Universe are their descendants? Arguably, we will not really know what these objects are until we image them at considerably higher resolution, and ideally, obtain spatially resolved kinematic data for them. Combined with information on the gas distribution from ALMA, this could allow us to test whether empirical star-formation laws like the Kennicutt law (1989; 1998) are universal.

What kind of resolution would this require? Figure 3 shows the predictions of a CDM-based semi-analytic model of galaxy formation for the structural properties of galaxies at $`z3`$. This model is similar to those described in Somerville & Primack (1999) and Somerville, Primack, & Faber (2001; SPF), but includes a more detailed model of disk formation within cosmological “NFW” halos, including the effects of adiabatic contraction of the baryons using an approach similar to the one described in Mo, Mao, & White (1998). The left panel of Figure 3 shows the disk scale length (in kpc) versus the $`I_{814}`$ magnitude (AB). A couple of things are worth noting. While the predicted sizes of the brighter objects are consistent with those measured for Lyman break galaxies in the Hubble Deep Field (see SPF), the models predict that these objects are only the tip of the iceberg; there is a large population of objects too small and too faint for HST to resolve. The right panel shows the Tully-Fisher relation for the same model galaxies at $`z=3`$ (note that the quantity plotted is the observed frame I-band, corresponding to rest far-ultraviolet, so it is not surprising that there is a large scatter in this relation). Note the break in this relation at around $`I_{814}>28`$, which is caused by the inclusion of “squelching” in the models.

## 6. Summary

I have suggested several applications of the proposed NHST 8-10 m ultraviolet/optical space telescope to the study of galaxies. A concise summary of these suggestions follows:

* Study stellar populations of dwarf galaxies (constrain their star-formation histories, and test “squelching” scenario).
* Look for “dwarf groups” with high mass-to-light ratios (the tail of the “squelched” population).
* Collect high resolution kinematic data for a complete sample of nearby galaxies, including dwarf and LSB galaxies (assess “cusp” crisis).
* Constrain the dark matter around galaxies on scales of $`100`$ kpc using satellite galaxies, planetary nebulae, and/or globular clusters as kinematic tracers (understand disk and spheroid formation).
* Obtain high resolution imaging and spatially resolved kinematics of $`z>2`$ galaxies.
* Obtain star-formation indicators and gas surface densities for a broad range of environments and redshifts, to study the universality of empirical star-formation scaling laws.

## References

Benson, A.J., Frenk, C.S., Lacey, C.G., Baugh, C.M. & Cole, S. 2002, MNRAS, 333, 177

Binney, J., & Evans, W. 2001, MNRAS, 327, 27

Bullock, J.S., Kravtsov, A.V., & Weinberg, D.H. 2000, ApJ, 539, 517

Bullock, J.S., Kolatt, T.S., Sigad, Y., Somerville, R.S., Kravtsov, A.V., Klypin, A., Primack, J.P., Dekel, A. 2001, MNRAS, 321, 559

Dekel, A., & Devor, J., 2002, preprint, astro-ph/0204452

Gnedin, O.Y., & Zhao, H.S. 2002, MNRAS, 333, 299

Kauffmann, G., White, S.D.M., & Guiderdoni, B., 1993, MNRAS, 264, 201

Kennicutt, R.C. 1989, ApJ, 344, 685

Kennicutt, R.C. 1998, ApJ, 498, 541

Klypin, A.A., Zhao, H.S., & Somerville, R.S. 2002, ApJ in press, astro-ph/0110390

Klypin, A.A., Kravtsov, A.V., Valenzuela, O., & Prada, F. 1999, ApJ, 522, 82

Metcalf, R.B., & Madau, P. 2001, ApJ, 563, 9

Mo, H.J., Mao, S., & White, S.D.M. 1998, MNRAS, 295, 319

Moore, B., Ghigna, F., Governato, F., Lake, G., Stadel, J., & Tozzi, P. 1999, ApJ, 524, L19

Moustakas, L.A., & Metcalf, R.B., preprint, astro-ph/0206176

Navarro, J.F., Frenk, C.S., & White, S.D.M. 1997, ApJ 490, 493

Power, C., Navarro, J.F., Jenkins, A., Frenk, C.S., White, S.D.M., Springel, V., Stadel, J., Quinn, T. 2002, preprint, astro-ph/0201544

Somerville, R.S. 2002, ApJ, 572L, 23

Somerville, R.S., & Primack, J.R. 1999, MNRAS, 310, 1087

Somerville, R.S., Primack, J.R. & Faber, S.M. 2001, MNRAS, 320, 504

Tully, R.B., Somerville, R.S., Trentham, N., Verheijen, M.A.W. 2002, ApJ, 569, 573

Weinberg, M.D., & Katz, N. 2002, preprint, astro-ph/0110632

White, S.D.M., & Frenk, C.S. 1991, ApJ, 379, 52


format: text

text:
# Optimal Remote State Preparation

## Abstract

We prove that it is possible to remotely prepare an ensemble of non-commuting mixed states using communication equal to the Holevo information for this ensemble. This remote preparation scheme may be used to convert between different ensembles of mixed states in an asymptotically lossless way, analogous to concentration and dilution for entanglement.

In classical information theory one of the central problems is that of coding. From Shannon’s noiseless coding theorem shannon , if message $`i`$ is given with probability $`p_i`$, then a sequence of messages may be compressed to an average number of bits per message equal to the Shannon entropy $`H=_ip_i\mathrm{log}_2p_i`$. This result means that classical communication of $`H`$ bits per message is sufficient to reconstruct the sequence of messages; conversely $`H`$ bits of communication per message may be obtained. Thus the Shannon entropy may be given a definite interpretation as the classical information per message. Here we show that, in the quantum case where density $`\rho _i`$ is given with probability $`p_i`$, it is possible to give a similar interpretation to the Holevo information. The Holevo information is given by $`S(_ip_i\rho _i)_ip_iS(\rho _i)`$, where $`S(\rho )=\mathrm{Tr}(\rho \mathrm{log}_2\rho )`$ is the von Neumann entropy. It has previously been shown kholevo ; schuwest ; holevo  that it is possible to perform classical communication equal to the Holevo information. We show that it is possible to effectively reverse this process, and remotely prepare these states using communication equal to the Holevo information. This result means that it is possible to convert from ensembles of mixed states to classical information and back again in an asymptotically lossless way, analogous to concentration and dilution of entanglement condil .

In remote state preparation lo00 ; pati ; bennett ; devetak ; leung , Alice (A) wishes to prepare state $`\rho _i`$ with probability $`p_i`$ in the laboratory of Bob (B). Because this ensemble of mixed states $`𝖤=\{p_i,\rho _i\}`$ may be used to perform communication equal to its Holevo information schuwest ; holevo , the Holevo information provides a lower bound to the communication required for remote state preparation bennett . The problem of remote state preparation at this lower bound has hitherto only been solved for the special case that all densities to be prepared commute dur .

It is instructive to first summarize a non-optimal scheme for preparing a single state from Ref. bennett . In order to approach this problem, it is convenient to consider preparation of a pure state $`|\mathrm{\Phi }_i`$ shared between Alice and Bob, such that Bob’s reduced density matrix is $`\rho _i`$. We denote this by the ensemble $`=\{p_i,|\mathrm{\Phi }_i\}`$. The state $`|\mathrm{\Phi }_i`$ has Schmidt decomposition

$$|\mathrm{\Phi }_i=\underset{jD}{}\sqrt{\lambda _i^j}|\phi _i^j_A|\chi _i^j_B.$$
(1)
Both modes are of dimension $`d`$, and $`D=\{1,\mathrm{},d\}`$. Preparing this state is equivalent to remotely preparing the mixed state $`\rho _i=_{jD}\lambda _i^j|\chi _i^j_B\chi _i^j|`$.

In order to remotely prepare $`\rho _i`$, Alice consumes entanglement and performs classical communication to Bob. Via local operations on Alice’s side, any maximally entangled state may be brought to the form

$$|\mathrm{\Theta }_i=\frac{1}{\sqrt{d}}\underset{jD}{}|\phi _i^j_A|\chi _i^j_B.$$
(2)
Alice then performs a measurement described by a positive operator-valued measure (POVM) with two elements, $`\mathrm{\Pi }_i^1=\frac{1}{\mathrm{\Lambda }_i}_{jD}\lambda _i^j|\phi _i^j_A\phi _i^j|`$ and $`\mathrm{\Pi }_i^0=𝟙\mathbb{\Pi }_𝕚^\mathrm{𝟙}`$, where $`\mathrm{\Lambda }_i=\mathrm{max}_j\{\lambda _i^j\}`$. If the measurement result is 1, the resulting (unnormalized) state is

$$\left(\sqrt{\mathrm{\Pi }_i^1}𝟙\right)|\mathbb{\Theta }_𝕚=\frac{\mathrm{𝟙}}{\sqrt{\mathbb{\Lambda }_𝕚𝕕}}\underset{𝕛𝔻}{}\sqrt{\lambda _𝕚^𝕛}|\phi _𝕚^𝕛_𝔸|\chi _𝕚^𝕛_𝔹.$$
(3)
Normalization gives the state Alice wished to prepare, $`|\mathrm{\Phi }_i`$. This result occurs with probability $`1/(\mathrm{\Lambda }_id)`$. The state resulting from a measurement result of 0 is not usable, and this measurement result counts as a failure.

The preparation of the state therefore requires the classical communication of the number of the measurement result that is a success. Let us assume that the measurement is performed a maximum of $`M`$ times, where $`M`$ is the smallest integer not less than $`\mathrm{\Lambda }d\mathrm{ln}(\mathrm{\Lambda }d)`$, for $`\mathrm{\Lambda }=\mathrm{max}_i\{\mathrm{\Lambda }_i\}`$. If there is a success, then the number of the success is communicated; otherwise zero is communicated. As there are no more than $`M+1`$ alternative messages to communicate, the number of bits required is $`\mathrm{log}(\mathrm{\Lambda }d)+O[\mathrm{log}\mathrm{log}(\mathrm{\Lambda }d)]`$. Throughout this letter we denote logarithms to base 2 by log and logarithms to base $`e`$ by ln.

The probability of all the measurements being failures is $`\left(11/\mathrm{\Lambda }_id\right)^M1/\mathrm{\Lambda }d`$. If there is a success the fidelity is equal to 1, so the average fidelity must be at least $`11/\mathrm{\Lambda }d`$. Therefore, in the limit of large $`\mathrm{\Lambda }d`$, the communication required is $`\mathrm{log}(\mathrm{\Lambda }d)+O[\mathrm{log}\mathrm{log}(\mathrm{\Lambda }d)]`$, and the average fidelity is arbitrarily close to 1.

The state preparation protocol of Ref. bennett  does not, in general, reach the Holevo limit. In order to reach the Holevo limit, we generalize this state preparation scheme to jointly prepare a number of states. That is, we prepare the tensor product of $`n`$ states $`|\mathrm{\Phi }_u=|\mathrm{\Phi }_{i_1}\mathrm{}|\mathrm{\Phi }_{i_n}`$ with probability $`p_u=p_{i_1}\times \mathrm{}\times p_{i_n}`$. Here we use the notation $`u=(i_1,\mathrm{},i_n)`$. This tensor product state has the Schmidt decomposition

$$|\mathrm{\Phi }_u=\underset{JD^n}{}\sqrt{\lambda _u^J}|\phi _u^J_A|\chi _u^J_B,$$
(4)
where $`\lambda _u^J=\lambda _{i_1}^{j_1}\times \mathrm{}\times \lambda _{i_n}^{j_n}`$, $`|\phi _u^J_A=|\phi _{i_1}^{j_1}_A\mathrm{}|\phi _{i_n}^{j_n}_A`$, and $`|\chi _u^J_B=|\chi _{i_1}^{j_1}_B\mathrm{}|\chi _{i_n}^{j_n}_B`$.

We introduce the subspace of $`|\mathrm{\Phi }_u`$

$$B_u=\{J:\lambda _u^J<2^{n(\overline{S}\delta )}\},$$
(5)
where $`\overline{S}=_ip_iS(\rho _i)`$. We will also use the notation $`\overline{\rho }=_ip_i\rho _i`$, so the Holevo information for the ensemble is $`S(\overline{\rho })\overline{S}`$. Given any positive $`ϵ`$ and $`\delta `$, there exists $`n_2(ϵ,\delta )`$ such that, for all $`n>n_2(ϵ,\delta )`$,

$$\underset{JB_u}{}\lambda _u^J1ϵ,$$
(6)
where the expectation value indicates the average over $`u`$ with probabilities $`p_u`$. In Ref. holevo , this result is given for the subspace $`B_u^{}=\{J:2^{n(\overline{S}+\delta )}<\lambda _u^J<2^{n(\overline{S}\delta )}\}`$. The subspace we use includes additional small values of $`\lambda _u^J`$, which can only increase the sum. Therefore the result (6) must hold for the subspace $`B_u`$.

Now we introduce a POVM with elements

$$\mathrm{\Pi }_u^1=2^{n(\overline{S}\delta )}\underset{JB_u}{}\lambda _u^J|\phi _u^J_A\phi _u^J|$$
(7)
and $`\mathrm{\Pi }_u^0=𝟙\mathbb{\Pi }_𝕦^\mathrm{𝟙}`$. As above, a maximally entangled state shared between Alice and Bob may be brought, via local operations on Alice’s side, to the form

$$|\mathrm{\Theta }_u=\frac{1}{d^{n/2}}\underset{JD^n}{}|\phi _u^J_A|\chi _u^J_B.$$
(8)
Alice performs a measurement described by the above POVM on this entangled state. After a measurement which yields the result 1, the resulting unnormalized state is

$$(\sqrt{\mathrm{\Pi }_u^1}𝟙)|\mathbb{\Theta }_𝕦=\frac{\mathrm{𝟚}^{𝕟(\overline{𝕊}\delta )/\mathrm{𝟚}}}{𝕕^{𝕟/\mathrm{𝟚}}}\underset{𝕁𝔹_𝕦}{}\sqrt{\lambda _𝕦^𝕁}|\phi _𝕦^𝕁_𝔸|\chi _𝕦^𝕁_𝔹.$$
(9)
With normalization the state may be written as

$$|\mathrm{\Phi }_u^{}=\frac{1}{𝒩}\underset{JB_u}{}\sqrt{\lambda _u^J}|\phi _u^J_A|\chi _u^J_B,$$
(10)
where $`𝒩=\sqrt{_{JB_u}\lambda _u^J}`$ is a normalization factor. This state is not exactly equal to the state that was to be prepared (4); however, the fidelity is

$$F_u=|\mathrm{\Phi }_u|\mathrm{\Phi }_u^{}|^2=\frac{1}{𝒩^2}\left|\underset{JB_u}{}\lambda _u^J\right|^2=\underset{JB_u}{}\lambda _u^J.$$
(11)
Using Eq. (6), we find that $`F_u1ϵ`$.

The dimension of the space used is $`d^n`$, and the maximum $`\lambda _u^J`$ is no greater than $`2^{n(\overline{S}\delta )}`$. Therefore, from the above discussion for the preparation of a single state, the state $`|\mathrm{\Phi }_u^{}`$ can be prepared with probability of success at least $`1d^n2^{n(\overline{S}\delta )}`$ and communication $`n(\mathrm{log}d\overline{S}+\delta )+O(\mathrm{log}n)`$. The average fidelity with the state $`|\mathrm{\Phi }_u`$ must therefore be at least $`1ϵd^n2^{n(\overline{S}\delta )}`$.

The average fidelity of the reduced density matrices in Bob’s mode must also be at least $`1ϵd^n2^{n(\overline{S}\delta )}`$ due to the relation jozsa  $`F(\rho ,\sigma )=\mathrm{max}_{|\psi ,|\varphi }|\psi |\varphi |^2`$, where $`\rho `$ and $`\sigma `$ are density matrices and $`|\psi `$ and $`|\varphi `$ are purifications of $`\rho `$ and $`\sigma `$.

We therefore see that the states $`|\mathrm{\Phi }_u`$, or the corresponding reduced density matrices for Bob, may be prepared with average fidelity arbitrarily close to 1 and communication per prepared state arbitrarily close to $`\mathrm{log}d\overline{S}`$. This communication is still larger, in general, than the Holevo bound of $`S(\overline{\rho })\overline{S}`$. In order to reach this bound we combine this protocol with what is effectively Schumacher compression schu .

Using Schumacher compression, the ensemble of states to be prepared, $`𝖤`$, may be compressed to a space of dimension $`2^{S(\overline{\rho })}`$. These states may therefore be prepared in the above way with communication $`S(\overline{\rho })\overline{S}`$. We will now show that this compression may be applied to the preparation of entangled states, and with fidelity arbitrarily close to 1.

In order to apply Schumacher compression, we use a method similar to that of Lo lo . Lo shows that, given an ensemble of density matrices $`𝖤=\{p_i,\rho _i\}`$ to be transmitted, for any $`ϵ,\delta >0`$, there exists an $`n`$ such that the sequence of density matrices $`\rho _u=\rho _{i_1}\mathrm{}\rho _{i_n}`$ may be compressed to $`S(\overline{\rho })+\delta `$ qubits with average ‘distortion’ less than $`ϵ`$.

It is straightforward to modify Lo’s derivation so that it deals with ensembles of entangled states, and the fidelity is used rather than the distortion. For simplicity we consider preparation of the state

$$|\mathrm{\Phi }_u=\underset{JD^n}{}\sqrt{\lambda _u^J}|\chi _u^J_A|\chi _u^J_B.$$
(12)
This state may be brought to the form (4) via unitary operations on Alice’s mode. As explained in Ref. holevo , for all $`ϵ,\delta >0`$ there is an $`n_1(ϵ,\delta )`$ such that, for all $`n>n_1(ϵ,\delta )`$, $`\mathrm{Tr}(\overline{\rho }^nP)>1ϵ`$, where $`P`$ is a projector onto a space of dimension $`2^{n[S(\overline{\rho })+\delta ]}`$. We will denote this space by $`\mathrm{\Xi }`$, and write $`|\chi _u^J`$ in the form

$$|\chi _u^J=\alpha _u^J|l_u^J+\beta _u^J|m_u^J,$$
(13)
where $`\alpha _u^J,\beta _u^J0`$, $`(\alpha _u^J)^2+(\beta _u^J)^2=1`$, and the states $`|l_u^J`$ and $`|m_u^J`$ are in the spaces $`\mathrm{\Xi }`$ and $`\mathrm{\Xi }^{}`$, respectively.

Now we replace each state (12) with

$$|\stackrel{~}{\mathrm{\Phi }}_u=\underset{JD^n}{}\sqrt{\lambda _u^J}(\alpha _u^J)^2|l_u^J_A|l_u^J_B+_u|l_u^0_A|l_u^0_B.$$
(14)
The state $`|l_u^0`$ may be chosen arbitrarily. The value of the coefficient $`_u`$ is chosen such that $`_u\mathrm{\Phi }_u|l_u^0_A|l_u^0_B`$ is a positive real number and normalization is preserved. We find that

$`\mathrm{\Phi }_u|\stackrel{~}{\mathrm{\Phi }}_u`$ $`={\displaystyle \underset{J,J^{}}{}}\sqrt{\lambda _u^J\lambda _u^J^{}}(\alpha _u^J)^2(\alpha _u^J^{})^2l_u^J|l_u^J^{}^2`$
$`+_u\mathrm{\Phi }_u|l_u^0_A|l_u^0_B`$
$`{\displaystyle \underset{J}{}}\lambda _u^J(\alpha _u^J)^4`$
$`+{\displaystyle \underset{JJ^{}}{}}\sqrt{\lambda _u^J\lambda _u^J^{}}(\alpha _u^J)^2(\alpha _u^J^{})^2l_u^J|l_u^J^{}^2`$
$`={\displaystyle \underset{J}{}}\lambda _u^J\left[12(\beta _u^J)^2+(\beta _u^J)^4\right]`$
$`+{\displaystyle \underset{JJ^{}}{}}\sqrt{\lambda _u^J\lambda _u^J^{}}(\beta _u^J)^2(\beta _u^J^{})^2m_u^J|m_u^J^{}^2`$
$`=12{\displaystyle \underset{J}{}}\lambda _u^J(\beta _u^J)^2`$
$`+{\displaystyle \underset{J,J^{}}{}}\sqrt{\lambda _u^J\lambda _u^J^{}}(\beta _u^J)^2(\beta _u^J^{})^2m_u^J|m_u^J^{}^2`$
$`12{\displaystyle \underset{J}{}}\lambda _u^J(\beta _u^J)^2.`$ (15)
The average fidelity is therefore

$`F`$ $`{\displaystyle \underset{u}{}}p_u\left|12{\displaystyle \underset{J}{}}\lambda _u^J(\beta _u^J)^2\right|^2`$
$`{\displaystyle \underset{u}{}}p_u\left[14{\displaystyle \underset{J}{}}\lambda _u^J(\beta _u^J)^2\right]14ϵ.`$ (16)
In the last line we have used $`\mathrm{Tr}(\overline{\rho }^nP)>1ϵ`$.

In addition to $`n>n_1(ϵ,\delta )`$, we take $`n>n_2(ϵ,\delta )`$ and $`n>1/\delta `$, so the Schmidt coefficients for $`|\mathrm{\Phi }_u`$ satisfy Eq. (6). Now the modified states $`|\stackrel{~}{\mathrm{\Phi }}_u`$ have the Schmidt decompositions $`|\stackrel{~}{\mathrm{\Phi }}_u=_{JD^n}\sqrt{\stackrel{~}{\lambda }_u^J}|\stackrel{~}{\chi }_u^J_A|\stackrel{~}{\chi }_u^J_B`$. We introduce the subspace

$$\stackrel{~}{B}_u=\{J:\stackrel{~}{\lambda }_u^J<2^{n(\overline{S}2\delta )}\}.$$
(17)
Now we may place limits on the sum over the $`\stackrel{~}{\lambda }_u^J`$ in the following way:

$`{\displaystyle \underset{J\stackrel{~}{B}_u}{}}\stackrel{~}{\lambda }_u^J=1{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}\stackrel{~}{\lambda }_u^J`$
$`=1{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}\stackrel{~}{\chi }_u^J|[\stackrel{~}{\lambda }_u^J|\stackrel{~}{\chi }_u^J\stackrel{~}{\chi }_u^J|{\displaystyle \underset{J^{}D^n}{}}\lambda _u^J^{}|\chi _u^J^{}\chi _u^J^{}|]|\stackrel{~}{\chi }_u^J`$
$`{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}{\displaystyle \underset{J^{}D^n}{}}\lambda _u^J^{}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2`$
$`=1\mathrm{Tr}[\stackrel{~}{P}(\stackrel{~}{\rho }_u\rho _u)]{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}{\displaystyle \underset{J^{}D^n}{}}\lambda _u^J^{}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2.`$ (18)
Here $`\stackrel{~}{P}`$ is the projector $`_{J\stackrel{~}{B}_u^{}}|\stackrel{~}{\chi }_u^J\stackrel{~}{\chi }_u^J|`$, $`\stackrel{~}{\rho }_u`$ is Bob’s reduced density operator for state $`|\stackrel{~}{\mathrm{\Phi }}_u`$ and $`\stackrel{~}{B}_u^{}=D^n\backslash \stackrel{~}{B}_u`$. Using results from Ref. nielsen  we have the inequalities

$`\mathrm{Tr}[\stackrel{~}{P}(\stackrel{~}{\rho }_u\rho _u)]`$ $`D(\stackrel{~}{\rho }_u,\rho _u)`$
$`\sqrt{1F(\stackrel{~}{\rho }_u,\rho _u)}`$ $`\sqrt{1F(|\stackrel{~}{\mathrm{\Phi }}_u,|\mathrm{\Phi }_u)},`$ (19)
where $`D(\stackrel{~}{\rho }_u,\rho _u)=\frac{1}{2}\mathrm{Tr}|\stackrel{~}{\rho }_u\rho _u|`$ is the trace distance. Note that the fidelity defined in Ref. nielsen  is the square root of the fidelity defined here. The third term on the right hand side of Eq. (18) may be evaluated as

$`{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}{\displaystyle \underset{J^{}D^n}{}}\lambda _u^J^{}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2`$
$`={\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}{\displaystyle \underset{J^{}B_u}{}}\lambda _u^J^{}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2+{\displaystyle \underset{J^{}B_u^{}}{}}\lambda _u^J^{}{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2`$
$`{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}2^{n(\overline{S}\delta )}{\displaystyle \underset{J^{}B_u}{}}|\chi _u^J^{}|\stackrel{~}{\chi }_u^J|^2+{\displaystyle \underset{J^{}B_u^{}}{}}\lambda _u^J^{}`$
$`{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}2^{n(\overline{S}\delta )}+{\displaystyle \underset{JB_u^{}}{}}\lambda _u^J`$
$`=2^{n\delta }{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}2^{n(\overline{S}2\delta )}+{\displaystyle \underset{JB_u^{}}{}}\lambda _u^J`$
$`{\displaystyle \frac{1}{2}}{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}\stackrel{~}{\lambda }_u^J+{\displaystyle \underset{JB_u^{}}{}}\lambda _u^J.`$ (20)
Combining this with Eq. (18) gives

$`{\displaystyle \underset{J\stackrel{~}{B}_u}{}}\stackrel{~}{\lambda }_u^J`$ $`1\sqrt{1F(|\stackrel{~}{\mathrm{\Phi }}_u,|\mathrm{\Phi }_u)}{\displaystyle \frac{1}{2}}{\displaystyle \underset{J\stackrel{~}{B}_u^{}}{}}\stackrel{~}{\lambda }_u^J{\displaystyle \underset{JB_u^{}}{}}\lambda _u^J`$
$`12\sqrt{1F(|\stackrel{~}{\mathrm{\Phi }}_u,|\mathrm{\Phi }_u)}2{\displaystyle \underset{JB_u^{}}{}}\lambda _u^J.`$ (21)
Determining the expectation value over $`u`$ gives

$$\underset{J\stackrel{~}{B}_u}{}\stackrel{~}{\lambda }_u^J14\sqrt{ϵ}2ϵ.$$
(22)
The dimension of the space used is $`2^{n[S(\overline{\rho })+\delta ]}`$, and the maximum $`\stackrel{~}{\lambda }_u^J`$ is no larger than $`2^{n(\overline{S}2\delta )}`$. Therefore it is possible to remotely prepare the state $`|\stackrel{~}{\mathrm{\Phi }}_u`$ with classical communication $`n[S(\overline{\rho })\overline{S}+3\delta ]+O(\mathrm{log}n)`$ bits, and probability of success at least $`12^{n[S(\overline{\rho })\overline{S}+3\delta ]}`$. Because $`_{J\stackrel{~}{B}_u}\stackrel{~}{\lambda }_u^J14\sqrt{ϵ}2ϵ`$, the average fidelity for a success is at least $`14\sqrt{ϵ}2ϵ`$. The average fidelity including failures must be at least $`14\sqrt{ϵ}2ϵ2^{n[S(\overline{\rho })\overline{S}+3\delta ]}`$.

Because the average fidelity between the states $`|\stackrel{~}{\mathrm{\Phi }}_u`$ and $`|\mathrm{\Phi }_u`$ is at least $`14ϵ`$, it is easy to see from the triangle inequality for fidelities that the states $`|\mathrm{\Phi }_u`$ may be prepared with average fidelity arbitrarily close to 1. Therefore we see that the states $`|\mathrm{\Phi }_u`$ may be prepared with fidelity arbitrarily close to 1 and communication per prepared state arbitrarily close to the Holevo information $`S(\overline{\rho })\overline{S}`$.

The situation that we have considered, where classical communication is the resource of interest and entanglement is a free resource, is analogous to that of entanglement concentration and dilution condil , where entanglement is the resource under consideration and classical communication is a free resource.

The results of Refs. kholevo ; schuwest ; holevo  show that it is possible to perform classical communication equal to the Holevo information (analogous to entanglement concentration). Here we have shown that it is possible to remotely prepare ensembles of mixed states using communication equal to the Holevo information (analogous to entanglement dilution).

One consequence of our proof is that it is possible to convert between multiple copies of different ensembles with the same total Holevo information ben , in an analogous way as it is possible to convert between different pure entangled states via entanglement concentration and dilution. These analogies are summarized in Table 1.

An important application of our optimal remote state preparation scheme is given in Ref. ben . Ref. ben  shows that, provided it is possible to efficiently prepare ensembles, the classical communication capacity of a unitary operation in a single direction is equal to the maximum by which the operation may increase the Holevo information of an ensemble. This result is important because it makes the evaluation of the communication capacity of an operation tractable.

It is interesting to speculate whether the same is true for bidirectional communication. In this case we would generalize to a bidirectional ensemble $`\{p_i,q_j,|\mathrm{\Phi }_{ij}\}`$, where $`i`$ is chosen by Alice and $`j`$ is chosen by Bob. As discussed in Refs. berry1 ; berry2 , the same is true in the bidirectional case if it is possible to create bidirectional ensembles using as much communication as can be performed using these ensembles. This problem is a topic for future research.

The authors thank Stephen Bartlett for suggestions on the manuscript. This project has been supported by the Australian Research Council.

Note: Bennett et al. ben  refer to a private communication from Peter Shor claiming a proof similar to that shown here for optimal remote state preparation.


text:
# On Questions of Non-Locality in our EPR Model

(1 Beckman Institute, Department of Electrical Engineering and Department of Physics,University of Illinois, Urbana, Il 61801
2 Beckman Institute, Department of Statistics and Department of Mathematics, University of Illinois,Urbana, Il 61801
)

## Abstract

The Einstein-locality of our EPR model has been questioned. We show that our model obeys Einstein locality and that the questions are without basis.

Questions have been raised whether our model for EPR experiments , ,  contains violations of Einstein locality. We respond here to these questions by Myrvold  and by Gill, Weihs, Zeilinger and Zukovsky (GWZZ) , . Their arguments are along similar lines and we therefore attempt to answer their questions together.

We point to the fact that time-related parameters may be correlated over space-like distances without violating Einstein locality. This fact complicates the necessity to define Einstein locality in mathematical terms. A question of particular importance is whether joint distributions of random variables that characterize EPR models may depend on the settings of both stations when Einstein locality is postulated. Our answer is: definitely yes, they may, provided that certain conditions are fulfilled which can easily be met when time-related parameters are involved. We assume that the reader is familiar with our previous work and notation  and just repeat briefly the most essential aspects of our EPR model.

The basic assumption of our model is that time and setting dependencies of hidden instrument related variables are of the essence. It is claimed by GWZZ in references  and  that time is irrelevant. Thus, GWZZ need to show that time and time dependencies are of no concern in EPR experiments as they are currently implemented. To show this, they cite a thought experiment “repeating the measurement procedure….not as a sequence of successive repetitions at the same locations, but in a million laboratories all over the galaxy”. They state that they compare “potential outcomes under (sic) different settings at the same time”. Thus their thought experiment considers measurements all over the galaxy all at the same time. It is clear that such a thought experiment cannot have any relation to an actual experiment. Simultaneous measurements all over the galaxy are neither well defined from the viewpoint of the theory of relativity nor quantum mechanics. In addition, it has been enunciated by Peres  that a one shot experiment that leads to the Bell contradiction must be considered “sheer nonsense”. Even if a large number of certain experiments could be performed at a given instant of time, such experiments would not be equivalent to sequential EPR experiments as they are currently performed  if time and setting dependent instrument parameters (as we have described them) are involved. The question remains then whether time dependencies can exist in EPR experiments as they are actually performed. To our knowledge this question has not been answered in the literature. Therefore we can assume as a working hypothesis that such time dependencies actually exist. Under such a hypothesis, theories such as that of GWZZ that do not consider time dependencies can not describe the experiments. GWZZ claim that their thought experiment represents local realism and that the Bell inequalities follow from this local realism. This claim represents, within the framework of our hypothesis of time dependent EPR experiments, just a logical circle. We will show this in more detail below.

Before doing so, however, we need to clarify a misinterpretation of GWZZ. GWZZ quote our paper :

“Label the corresponding functions $`A`$ and $`B`$ as $`A_{(m)}`$ and $`B_{(m)}`$ and consider the index $`(m)`$ a function of the source parameter $`\lambda =(\lambda ^1,\lambda ^2)`$ and the time operators $`O_{𝐚,t}^1`$, $`O_{𝐛,t}^2`$. Then the functions $`A_{(m)}`$ and $`B_{(m)}`$ can be considered as functions of $`𝐚`$, $`\lambda `$, $`\mathrm{\Lambda }_{𝐚,t}^1`$, and $`𝐛`$, $`\lambda `$, $`\mathrm{\Lambda }_{𝐛,t}^2`$, respectively.”

Now GWZZ note that the index $`m`$ depends on the settings of both sides and that therefore the functions $`A,B`$ which are indexed by $`m`$ will depend on both settings. We have stated explicitly before  that the random variables need to be considered mathematically a function of all the variables including those of both stations in order to define the integrals that appear in the theory. However, they actually depend $`\mathrm{𝐨𝐧𝐥𝐲}`$ on the variables of the respective side. We have emphasized over and over that $`A,B`$ depend on the local variables only. We also have never used or implied any dependency of the functions $`A,B`$ on the settings of the other side as can easily be seen from our papers , . Nevertheless, we admit that the paragraph above should more properly have been formulated as follows:

“Label the corresponding functions $`A`$ and $`B`$ as $`A_{(m)}`$ and $`B_{(m)}`$ and consider the index $`(m)`$ a function of the source parameter $`\lambda =(\lambda ^1,\lambda ^2)`$ and the time operators $`O_{𝐚,t}^1`$, $`O_{𝐛,t}^2`$. Then the functions $`A_{(m)}`$ and $`B_{(m)}`$ can be considered as functions of $`m`$ where, in addition, $`A`$ depends $`\mathrm{𝐨𝐧𝐥𝐲}`$ on $`𝐚`$, $`\lambda `$, $`\mathrm{\Lambda }_{𝐚,t}^1`$, and $`B`$ depends $`\mathrm{𝐨𝐧𝐥𝐲}`$ on $`𝐛`$, $`\lambda `$, $`\mathrm{\Lambda }_{𝐛,t}^2`$, respectively.”

We apologize, if our original formulation was not clear enough. The space provided in  was simply not enough to explain all the details of our model. We are currently preparing a more extensive description of our model in easier mathematical terms. In this more extensive version, the index $`m`$ simply represents a time interval in which just one correlated pair is measured and the settings are chosen after the choice of $`m`$. The parameter $`\lambda `$ is also separated from $`m`$ .

We turn now to the central argument of Myrvold  which does not relate to the functions $`A,B`$ but to the joint density of our time and setting dependent instrument related parameters. Myrvold claims that our model is nonlocal because the joint density of our parameters $`\mathrm{\Lambda }_{𝐚,t}^1`$ at station $`S_1`$ and $`\mathrm{\Lambda }_{𝐛,t}^2`$ at station $`S_2`$ depends on both settings. Here Myrvold misses the central point. Because we work with the hypothesis that there exist time dependencies and time like correlations and because our parameters depend on the respective setting and a global time $`t`$, the joint density must, in general, depend on the settings. For example, it is easy to show that two computers which are independent except for having the same clock-time can create arbitrary parameters $`\mathrm{\Lambda }_{𝐚,t}^1`$ at station $`S_1`$ and $`\mathrm{\Lambda }_{𝐛,t}^2`$ at station $`S_2`$ with probability densities that depend on both settings just as our probability densities do for a given $`m`$ ($`m`$ corresponding now to a given short time interval). With setting dependent joint densities, as we have described them, the Bell inequalities can not be proven . This shows the logical circle of Myrvold and also GWZZ: they ignore time correlations or pronounce time as irrelevant and therefore their joint densities must be independent of the settings and the Bell inequalities follow.

The only additional argument of GWZZ regards our index $`i`$ and is just based on a lack of appreciation of our model, of basic mathematical notation and of basic concepts in elementary probability theory. In their Eq. GWZZ claim that our function $`\kappa `$ $`\mathrm{𝐝𝐨𝐞𝐬}`$ depend on $`i`$ and $`j`$. It $`\mathrm{𝐝𝐨𝐞𝐬}`$ $`\mathrm{𝐧𝐨𝐭}`$! The function $`\kappa `$ is simply the indicator function of the union of unit squares, lined up along the main diagonal of the big square $`\mathrm{\Omega }`$: We have used an Einstein type of convention to sum over doubly appearing indices. To make this entirely clear, the indicator of the interval $`[i1,i)`$ should have been denoted by $`1_{[i1,i)}(u)`$ as is standard notation in mathematics and not by $`1\{i1u<i\}`$, as we have done in Eq. of our paper . Thus our application of the Einstein summation convention in Eq. should have been spelled out and we apologize if this notational shortcut has caused a misunderstanding . In addition, GWZZ fail to appreciate the basic concept of a probability density with respect to Lebesgue measure. Just as before $`u`$ and $`v`$ are the Cartesian coordinates of a point $`(u,v)`$ in the Euclidean plane and not local hidden parameters as GWZZ seem to surmise. Thus, for fixed $`𝐚`$ and $`𝐛`$ the density $`\rho _{\mathrm{𝐚𝐛}}`$ only depends on the Cartesian coordinates $`u`$ and $`v`$ and not on the above index $`i`$. As a consequence of these two remarks it should be evident that $`i`$ is not a random variable, as erroneously claimed in GWZZ (their Eqs. and ).

We conclude that the suspicions of GWZZ and Myrvold that our model is nonlocal are without basis.


text:
# IFIC/02-39, FTUV/02-0903 Charm and bottom quark masses from QCD moment sum rules

## 1 Introduction

An important task within modern particle phenomenology consists in the determination of the quark masses, being fundamental parameters of the Standard Model. In the past, QCD moment sum rule analyses have been successfully applied for extracting the charm and bottom quark masses from experimental data on the charmonium and bottomium systems respectively . The basic quantity in these investigations is the vacuum polarisation function $`\mathrm{\Pi }(q^2)`$:

$`\mathrm{\Pi }_{\mu \nu }(q^2)`$ $`=`$ $`i{\displaystyle d^4xe^{iqx}T\{j_\mu (x)j_\nu ^{}(0)\}}`$ (1)
$`=`$ $`(q_\mu q_\nu g_{\mu \nu }q^2)\mathrm{\Pi }(q^2),`$
where the relevant vector current is represented either by the charm $`j_\mu ^c(x)=(\overline{c}\gamma _\mu c)(x)`$ or the bottom current $`j_\mu ^b(x)=(\overline{b}\gamma _\mu b)(x)`$. Via the optical theorem, the experimental cross section $`\sigma (e^+e^{}c\overline{c},b\overline{b})`$ is related to the imaginary part of $`\mathrm{\Pi }(s)`$:

$$R(s)=\frac{1}{Q_{c,b}^2}\frac{\sigma (e^+e^{}c\overline{c},b\overline{b})}{\sigma (e^+e^{}\mu ^+\mu ^{})}=12\pi \text{Im}\mathrm{\Pi }(s).$$

Usually, moments of the vacuum polarisation are defined by taking derivatives of the correlator at $`s=0`$. However, in this work we allow for an arbitrary evaluation point $`s=4m^2\xi `$ to define the dimensionless moments :

$`_n(\xi )`$ $`=`$ $`{\displaystyle \frac{12\pi ^2}{n!}}\left(4m^2{\displaystyle \frac{d}{ds}}\right)^n\mathrm{\Pi }(s)|_{s=4m^2\xi }`$ (2)
$`=`$ $`2{\displaystyle \underset{0}{\overset{1}{}}}𝑑v{\displaystyle \frac{v(1v^2)^{n1}R(v)}{(1+\xi (1v^2))^{n+1}}},`$
where $`v=\sqrt{14m^2/s}`$ is the velocity of the heavy quark. The parameter $`\xi `$ encodes much information about the system. By taking $`\xi `$ larger the evaluation point moves further away from the threshold region. Consequently, the theoretical expansions show a better convergence, but at the same time the sensitivity on the mass is reduced. The moments can either be calculated theoretically, including Coulomb resummation, perturbation theory and nonperturbative contributions, or be obtained from experiment. In this way one can relate the heavy quark masses to the hadronic properties of the quark-antiquark systems.

A characteristic feature of these heavy-heavy bound state systems is the Coulomb-like form of the potential. Developing the quantum mechanical sum rules for Coulomb systems, in  it has been shown that the application of fixed-order perturbation theory in such systems results in unstable predictions for the masses. To obtain a stable sum rule it is necessary to incorporate the threshold behaviour which can be calculated in the framework of non-relativistic QCD (NRQCD).

A natural choice for the mass in eq. (2) is the pole mass $`M`$. First we will employ the pole mass scheme to extract the pole masses. However, as the pole masses suffer from renormalon ambiguities , we shall then use the potential-subtracted (PS-) mass $`m_{PS}`$  to extract the $`\overline{\mathrm{MS}}`$-masses.

## 2 Coulomb resummation

The theory of NRQCD provides a consistent framework to treat the problem of heavy quark-antiquark production close to threshold. The contributions can be described by a nonrelativistic Schrödinger equation and systematically calculated in time-independent perturbation theory (TIPT). The correlator is expressed in terms of a Green’s function $`G(k)=G(0,0,k)`$ :

$$\mathrm{\Pi }(s)=\frac{N_c}{2M^2}\left(C_h(\alpha _s)G(k)+\frac{4k^2}{3M^2}G_C(k)\right),$$
(3)
where $`k=\sqrt{M^2s/4}`$ and $`M`$ represents the pole mass. The constant $`C_h(\alpha _s)`$ is a perturbative coefficient needed for the matching between the full and the nonrelativistic theory and naturally depends on the hard scale.

To calculate the moments from the Green’s function we will directly perform the derivatives at $`s=4M^2\xi `$ according to eq. (2). Since the Green’s function is known analytically  as a function of $`k=k(s)`$, this can be done numerically. In this way we take advantage of the fact that the perturbative expansion parameter depends on the evaluation point. In addition, we can extract the spectral density above threshold by taking the imaginary part of the Green’s function .

The moments depend on the three scales $`\mu _{soft}`$, $`\mu _{fac}`$ and $`\mu _{hard}`$, the soft, factorisation and hard scale respectively. The residual dependence on these scales will turn out to give the dominant error in the determination of the masses. The large corrections are partly due to the definition of the pole mass. These contributions can be reduced by using an intermediate mass definition. In this analysis we will use the potential-subtracted (PS) mass  where the potential below a separation scale $`\mu _{sep}`$ is subtracted. This mass definition leads to an improved scale dependence and a more precise determination of the $`\overline{\mathrm{MS}}`$-masses.

## 3 Perturbative expansion

The perturbative spectral function $`R^{Pert}(s)`$ can be expanded in powers of the strong coupling constant,

$$R^{Pt}(s)=R^{(0)}(s)+\frac{\alpha _s}{\pi }R^{(1)}(s)+\frac{\alpha _s^2}{\pi ^2}R^{(2)}(s)+\mathrm{}$$

From this expression the corresponding moments $`_n`$ can be calculated via the integral of eq. (2). The first two terms are known analytically and can for example be found in ref. . $`R^{(2)}(s)`$ is still not fully known analytically. We employ a method based on Padé-approximants to construct the spectral density in the full energy range . It uses available information around $`q^2=0`$, at threshold and in the high energy region. It has the advantage that it gives a good description until relatively close to threshold, the region on which the quark masses are most sensitive.

## 4 Condensate contributions

The non-perturbative effects on the vacuum correlator are parametrised by the condensates. The leading correction is the gluon condensate contribution which is known up to next-to-leading order . Furthermore, in  the dimension 6 and 8 condensates have been calculated. From the numerical analysis it turns out that the absolute contribution of the condensates to the moments is negligible for the bottomium and of little influence for the charmonium. The relative suppression of the gluon condensate to former charmonium analyses is due to three reasons: First, the absolute value of the theoretical moments increases from the Coulomb resummation. Then we evaluate the moments at larger $`\xi `$ and smaller $`n`$ where the nonperturbative contributions are relatively small. Finally, since we obtain a larger pole mass than former analyses, the condensates, starting with a power of $`1/M^4`$, are suppressed further.

## 5 Phenomenological spectral function

Experimentally, the six lowest lying $`\psi `$ and $`\mathrm{{\rm Y}}`$resonances have been observed. Furthermore, recent measurements of BES  in the charmonium region have improved the cross section between 3.7 and 4.8 GeV. Since the widths of the poles are very small compared to the masses, the narrow-width approximation provides an excellent description of these states. To model the contributions above the 6th resonance in the bottomium system we use the assumption of quark-hadron-duality and integrate the theoretical spectral density above $`\sqrt{s_0}=11.0\pm 0.2`$ GeV. In the charmonium system we include the two lowest resonances, the BES data and the theoretical spectral density above 4.8 GeV.

## 6 Numerical analysis

The theoretical part of the correlator contains the poles of the Green’s function, the spectral density above threshold and the condensates. For high velocities the spectral density is well described by the perturbative expansion whereas the resummed spectral density gives a good description for low values of $`v`$. Therefore we construct a theoretical spectral density in the full energy range which includes the essential information in both regions of $`v`$. For a more detailed discussion the reader is referred to . Now we discuss the most important points in the numerical analysis of the bottomium and charmonium systems respectively.

### 6.1 Bottom mass

First we discuss the values of $`\xi `$ and $`n`$. Since the bottom quark is relatively heavy, even for $`\xi =0`$ the nonrelativistic and perturbative expansions converge reasonably well. Nevertheless, the contributions from the poles of the Green’s function still dominate the theoretical part. To reduce their influence and to spread the theoretical contributions more equally among the poles, the resummed spectral density and the perturbative spectral density we must choose a higher $`\xi `$. However, for $`\xi >1`$ the moments loose sensitivity on the mass and the error from the input parameters increases. Therefore we use a central value of $`\xi =0.5`$ and vary $`\xi `$ between $`0\xi 1`$. Since the relevant scale for the evaluation point is the lowest bound state energy, values of $`\xi =0,0.5`$ or 1 already correspond to well separated evaluation points. For $`n`$ we use a range of $`5n10`$ where the theoretical expansion and the phenomenological uncertainty are under control.

As central values for our scales we have selected $`\mu _{soft}=2.5`$ GeV, $`\mu _{fac}=3.5`$ GeV and $`\mu _{hard}=5.0`$ GeV. For the error estimate we vary these values between $`2.0\text{GeV}\mu _{soft}3.5\text{GeV}`$, $`2.0\text{GeV}\mu _{fac}5.0\text{GeV}`$ and $`2.5\text{GeV}\mu _{hard}10.0\text{GeV}`$. For the separation scale $`\mu _{sep}`$ which appears as additional parameter in the definition of the PS-mass we employ a value of $`\mu _{sep}=2.0\pm 1.0`$ GeV.

The analysis is performed independently in the pole- and PS-scheme. In figure 1 we have plotted the PS-mass as a function of $`n`$ and the influence of the scale variations. The largest contribution to the error comes from the soft scale. Adding the errors from all input parameters quadratically, our final results for the masses are

$`M_b`$ $`=`$ $`4.984\pm 0.125\text{GeV},`$
$`m_{PS,b}(2.0\text{GeV})`$ $`=`$ $`4.561\pm 0.112\text{GeV},`$
$`m_b(m_b)`$ $`=`$ $`4.241\pm 0.098\text{GeV}.`$ (4)
### 6.2 Charm mass

As in the bottom case we use $`\xi =0.5`$. At this value the pole contributions still represent the dominant part. In principle one would like to choose a higher value where the theoretical expansions converge better. However, the contribution from the theoretical poles varies significantly with the scales; for $`\xi \text{ }>1`$ the mass depends too strongly on these variations. Thus we again use a range of $`0\xi 1`$. Since the perturbative expansions converge more slowly than for the upsilon we restrict the analysis to smaller values of $`4n7`$. As central values for our scales we have selected $`\mu _{fac}=1.45`$ GeV, $`\mu _{hard}=1.75`$ GeV and values of $`\mu _{soft}=1.2`$ GeV and $`\mu _{soft}=1.1`$ GeV in the pole- and PS-schemes respectively. For the error estimate we have varied the scales between $`1.4\text{GeV}\mu _{hard}2.5\text{GeV}`$, $`1.2\text{GeV}\mu _{fac}1.65\text{GeV}`$ and $`1.1(1.0)\text{GeV}\mu _{soft}1.35(1.25)\text{GeV}`$. For the separation scale we choose $`\mu _{sep}=1.0\pm 0.2\text{GeV}`$.

In figure 2 we have plotted the PS-mass and the corresponding error from the scales. Finally we obtain the masses:

$`M_c`$ $`=`$ $`1.754\pm 0.147\text{GeV},`$
$`m_{PS,c}(1.0\text{GeV})`$ $`=`$ $`1.300\pm 0.124\text{GeV},`$
$`m_c(m_c)`$ $`=`$ $`1.188\pm 0.106\text{GeV}.`$ (5)
## 7 Conclusions

The method of QCD sum rules is a very powerful tool to extract the masses since - by the choice of $`n`$ and $`\xi `$ \- it can react very sensitive to threshold. Thus, large theoretical uncertainties only lead to a relatively small shift in the masses. We have tried to develop a consistent framework to describe the physics of the relevant energy region. The masses show a stable behaviour over a large range of $`n`$ and the dominant uncertainties originate from the threshold expansion of NRQCD.

Acknowledgements

I would like to thank S. Narison for the invitation to this pleasant and interesting conference. This work has been supported in part by TMR, EC contract No. ERB FMRX-CT98-0169, by MCYT (Spain) under grant FPA2001-3031, and by ERDF funds from the European Commission. I thank the Deutsche Forschungsgemeinschaft for financial support.


text:
# Nucleon Magnetic Moments, their Quark Mass Dependence and Lattice QCD Extrapolations

## 1 Introduction

The chiral symmetry of QCD is spontaneously broken at low energies, leading to the appearance of Goldstone Bosons. For 2-flavor QCD we identify the resulting 3 Goldstone Bosons with the 3 physical pion states, the lowest lying modes in the hadron spectrum. In addition to being spontaneously broken, chiral symmetry is broken explicitly via the non-zero quark mass $`\widehat{m}`$ in the QCD lagrangian. This explicit breaking is responsible for the non-zero masses $`m_\pi `$ of the pions. In the now experimentally established large-condensate scenario with parameter $`B_0`$ one obtains

$`m_\pi ^2`$ $`=`$ $`2\widehat{m}B_0\left\{1+𝒪(\widehat{m}B_0)\right\}`$ (1)
for this connection. At low energies QCD is represented by a chiral effective field theory ($`\chi `$EFT) with the dynamics governed by the Goldstone Bosons, coupling to matter fields and external sources. The important aspect for this work is the fact that this $`\chi `$EFT incorporates both the information on the spontaneous and on the explicit breaking of chiral symmetry. We report on recent work  utilizing $`\chi `$EFT to study the quark mass (pion mass) dependence of the magnetic moments of the nucleon.

## 2 The Calculation

We use $`\chi `$EFT with pions, nucleons and deltas as explicit degrees of freedom. When including matter fields with differing masses—as is the case between $`\mathrm{\Delta }`$(1232) and the nucleon—one has to make a decision on the power counting one employs. Throughout this work we follow the so called Small Scale Expansion (SSE) of refs.. However, in one crucial aspect we differ from refs.: For the leading order $`N\mathrm{\Delta }`$ transition lagrangian we employ

$`_{N\mathrm{\Delta }}^{(1)}`$ $`=`$ $`\overline{T}_i^\mu \left[c_Aw_\mu ^i+c_Vif_{\mu \nu }^{+i}S^\nu \right]N_v+h.c.,`$ (2)
which treats vector and axial-vector couplings $`c_V,c_A`$ to this transition on a symmetric footing. Usually the (leading order) $`N\mathrm{\Delta }`$ vector coupling is relegated to subleading order based on standard (“naive”) power counting arguments. Nevertheless, we find it necessary  to resort to Eq.(2) to capture essential quark-mass dependent effects in the anomalous magnetic moments already at leading one-loop order, resulting in a better behaved perturbative expansion. Our goal is to study the quark (pion) mass dependence of the magnetic moments of the nucleon. Treating the electromagnetic field as an external vector source, to leading one-loop order—according to SSE—one has to evaluate 11 diagrams, displayed in Fig.1.

## 3 Isovector Anomalous Magnetic Moment

For the isovector anomalous magnetic moment one obtains

$`\kappa _v`$ $`=`$ $`\kappa _v^0{\displaystyle \frac{g_A^2m_\pi M}{4\pi F_\pi ^2}}+{\displaystyle \frac{2c_A^2\mathrm{\Delta }M}{9\pi ^2F_\pi ^2}}\left\{\sqrt{1{\displaystyle \frac{m_\pi ^2}{\mathrm{\Delta }^2}}}\mathrm{log}\left[R(m_\pi )\right]+\mathrm{log}\left[{\displaystyle \frac{m_\pi }{2\mathrm{\Delta }}}\right]\right\}`$ (3)
$`8E_1(\lambda )Mm_\pi ^2+{\displaystyle \frac{4c_Ac_Vg_AMm_\pi ^2}{9\pi ^2F_\pi ^2}}\mathrm{log}\left[{\displaystyle \frac{2\mathrm{\Delta }}{\lambda }}\right]+{\displaystyle \frac{4c_Ac_Vg_AMm_\pi ^3}{27\pi F_\pi ^2\mathrm{\Delta }}}`$
$`{\displaystyle \frac{8c_Ac_Vg_A\mathrm{\Delta }^2M}{27\pi ^2F_\pi ^2}}\left\{\left(1{\displaystyle \frac{m_\pi ^2}{\mathrm{\Delta }^2}}\right)^{3/2}\mathrm{log}\left[R(m_\pi )\right]+\left(1{\displaystyle \frac{3m_\pi ^2}{2\mathrm{\Delta }^2}}\right)\mathrm{log}\left[{\displaystyle \frac{m_\pi }{2\mathrm{\Delta }}}\right]\right\}`$
$`+N^2LO,`$
where $`\mathrm{\Delta }`$ is the nucleon-delta mass difference. Most of the parameters in this expression are known and specified in ref. , except for $`\kappa _v^0,c_V,E_1`$. At a chosen regularization scale $`\lambda `$ we fit these 3 parameters to reproduce quenched lattice results for $`\kappa _v`$ reported in ref. . Note that these lattice data correspond to lattice pions heavier than 600 MeV. With the parameters now fixed one obtains the full curve in Fig.2, which at $`m_\pi =140`$ MeV comes very close to the physical isovector anomalous magnetic moment, indicated by the full circle. A priori it is not guaranteed that this extrapolation curve over such a wide range of quark (pion) masses would come anywhere near to the physical value, but remarkably it does so, albeit with a large error band (dashed curves). We also note that our approach rests on the assumption that for lattice data with effective pion masses larger than 600 MeV the differences between quenched and fully dynamical lattice simulations are small , allowing us to utilize “Standard” instead of “Quenched” $`\chi `$EFT methods.

## 4 Isoscalar Anomalous Magnetic Moment

To the same leading-one loop order in SSE one only obtains analytic quark mass dependence for the isoscalar anomalous magnetic moment $`\kappa _s`$:

$`\kappa _s`$ $`=`$ $`\kappa _s^08E_2Mm_\pi ^2+N^2LO.`$ (4)
The 2 unknown couplings $`\kappa _s^0,E_2`$—parameterizing short-distance physics beyond the realm of $`\chi `$EFT—can again be fitted to lattice data .

## 5 Comparison with Pade-Formula

Combining isovector and isoscalar results one obtains the quark (pion) mass dependence of the magnetic moments of proton and neutron, as shown in the full line of Fig.3. Surprisingly our result is rather close—at least within the present error band—to the Pade-fit extrapolation formula of the Adelaide group , shown as the dashed curve.

## Acknowledgments

The authors acknowledge partial support by BMBF and DFG.


text:
# Quasiparticle Calculations for Point Defects on Semiconductor Surfaces

## 1 Introduction

Over the past 15 to 20 years intense research efforts have been made to understand the nature of native point defects near and at semiconductor surfaces. Such defects play an important role in surface electrical characteristics, e.g., Fermi-level pinning and charge-carrier recombination. They also influence the kinetics of adsorption, diffusion, and growth as well as surface chemical activity. The progress of the research efforts in understanding point defects on III–V semiconductor surfaces has recently been reviewed by Ebert .

At the atomistic level significant insight into the identification of these defects comes from scanning tunneling microscopy (STM). However, STM measures the local electronic density of states, which cannot always be directly interpreted as the atomic geometry. Therefore, accurate calculations have turned out to be very valuable for the interpretation of the experimental findings. In this paper we present an ab initio study of the arsenic vacancy $`V_{\mathrm{As}}`$ on the GaAs(110) surface under p-type conditions. In STM images of the filled-state As sublattice, this vacancy gives rise to two distinct features: a dark hole of the lateral dimension of one As dangling bond and a long-range charge-related depression of the neighbouring As atoms . The first feature is directly related to the missing atom, and the second one is due to a downward local band bending, from which it was concluded that in p-GaAs the arsenic vacancy is positively charged. STM images acquired under positive bias probe the empty pz orbitals of the Ga sublattice and show an enhancement of the contrast from the two Ga atoms nearest to the vacancy. Lengel et al.  interpreted their finding as an outward relaxation of the two Ga atoms neighbouring the vacancy. They also found support for this interpretation from a tight-binding calculation. Their calculation suggested a charge state of +2 for the vacancy. On the other hand, by comparing STM images of the arsenic vacancy with the images of Zn dopant atoms on p-type GaAs(110), Chao et al.  were able to determine the charge state of $`V_{\mathrm{As}}`$ to be +1, utilizing the fact that the dopant atom is in a charge state of $`1`$ a priori.

Recent density-functional theory (DFT) calculations by Zhang and Zunger  and by Kim and Chelikowsky  have confirmed the stability of the +1 charge state. Furthermore, their calculations have independently shown that the energy minimization of the defect geometry results in a downward relaxation of the neighbouring Ga atoms, and the calculated STM images show an enhancement of these two atoms in agreement with experiment. Both of these calculations were performed at a comparable level of sophistication but differed in the details. Zhang and Zunger  found an asymmetric relaxation of $`V_{\mathrm{As}}^+`$, whereas Kim and Chelikowsky  found a symmetric relaxation, which seems to agree with experiment. However, in a recent combined experimental and theoretical study on a related system, the phosphorus vacancy on InP(110), Ebert et al.  suggested that the symmetric feature of the experimental STM image could also be explained by a thermal flip motion from two degenerate asymmetric configurations.

For properties other than structural ones the experimental situation is less complete. There are so far no direct measurements of either defect ionization or charge-transfer levels for $`V_{\mathrm{As}}`$ on GaAs(110). Indirect information about these quantities can be obtained, for instance, from measurements of the local band bending. Both the ionization and charge-transfer levels can be calculated theoretically, but so far this has not been done beyond DFT and using the local-density approximation (LDA). Furthermore, we note that the reported values deviate among the different studies. DFT-LDA also suffers from the underestimation of the fundamental band gap, which introduces a large uncertainty when interpreting the Kohn-Sham eigenvalues of defect levels that lie inside the band gap as actual energy levels. As we will show in this paper, the band-gap problem for defect states can be circumvented by employing the $`GW`$ approximation  for the electronic self-energy and calculating the proper quasiparticle energies. The $`GW`$ approximation has previously been applied to the perfect GaAs(110) surface  as well as to bulk defects in some other materials, such as the Li vacancy in LiCl  and the oxygen vacancy in zirconia , with good agreement between the theoretical predictions and the available experimental data. We note in passing that all the mentioned studies relied on plasmon-pole models, whereas our study takes the full frequency dependence of the screened Coulomb interaction into account.

The paper is organized as follows. The method and computational details are described in Section 2 and results from the calculations in Section 3. Finally, Section 4 summarizes our conclusions.

## 2 Method and Computational Details

### 2.1 Atomic geometry

The ground-state properties, such as the geometric structure of the defect, are calculated using DFT  and the plane-wave pseudopotential method as implemented in the FHImd code . The exchange-correlation functional is treated in the local-density approximation as parametrized by Perdew and Zunger . The single-particle orbitals are expanded in plane waves with a cutoff energy of 10 Ry in most of the calculations, but convergence tests were performed up to a cutoff of 15 Ry. With the basis set used we find the bulk lattice constant to be 5.55 Å (neglecting zero-point vibrations), which is in agreement with other calculations for III–V semiconductors  and 1.8% smaller than the experimental value at room temperature of 5.65 Å .

The As vacancy on GaAs(110), whose geometry is shown in Fig. 1, is described using the supercell method with periodic boundary conditions. The supercell slab consists of a 4$`\times `$2 surface unit cell with six atomic layers, with one As atom missing in the top layer, and four vacuum layers. The dangling bonds at the bottom of the slab are passivated by pseudoatoms with noninteger nuclear charges of 0.75 and 1.25 for As and Ga termination, respectively. We allow the atoms in the top three layers to fully relax while keeping the atoms in the three bottom layers at their theoretical bulk positions. In the case of the positively charged defect we apply a uniform compensating charge throughout the unit cell in order to maintain overall charge neutrality. The integration in reciprocal space was done using the special $`𝐤`$-point $`(\frac{1}{4},\frac{1}{4},0)`$  in the irreducible part of the Brillouin zone.

In order to test the influence of the supercell size we also performed a series of investigations using smaller 2$`\times `$2 and 2$`\times `$1 unit cells and found that the dispersion of the defect level, due to the spurious interaction of the defect with its periodic images, changed from 0.6 eV (2$`\times `$2) to 1.5 eV (2$`\times `$1), compared to 0.3 eV in the case of the 4$`\times `$2 unit cell. For the 2$`\times `$1 unit cell the defect–defect interaction is so strong that the two defect levels in the band gap exhibit a crossing, thus making any further calculations using such a small unit cell doubtful. On the other hand, the 2$`\times `$2 unit cell gave results consistent with the ones obtained for the larger 4$`\times `$2 cell. In particular, the formation energy for the neutral defect turned out to be the same using either of the unit cells.

Furthermore, we did a series of comparisons between six-layer slabs and four-layer slabs for the 2$`\times `$2 unit cell and found no significant differences in the defect band structures (dispersion relations) for any of the possible charge states +1, 0, or $`1`$. In the case of the four-layer slab only the top two layers were relaxed in the geometry optimization.

### 2.2 Quasiparticle energies

Green-function theory is a mathematical framework for calculating the actual quasiparticle band structure, i.e., electron addition and removal energies, which characterize the excitation from an $`N`$-particle system to an ($`N`$$`\pm `$1)-particle system during a photoemission process. These energies, $`ϵ_{n𝐤}^{\mathrm{qp}}`$, are in principle given exactly by the quasiparticle equation

$$\left(\frac{1}{2}^2+V_{\mathrm{ext}}(𝐫)+V_\mathrm{H}(𝐫)\right)\psi _{n𝐤}^{\mathrm{qp}}(𝐫)+\mathrm{\Sigma }(𝐫,𝐫^{};ϵ_{n𝐤}^{\mathrm{qp}})\psi _{n𝐤}^{\mathrm{qp}}(𝐫^{})d^3r^{}=ϵ_{n𝐤}^{\mathrm{qp}}\psi _{n𝐤}^{\mathrm{qp}}(𝐫),$$
(1)
where $`V_{\mathrm{ext}}`$ is the external potential, $`V_\mathrm{H}`$ the Hartree potential, and $`\psi _{n𝐤}^{\mathrm{qp}}`$ the quasiparticle wave function. $`\mathrm{\Sigma }`$ denotes the self-energy operator, which contains all contributions from dynamic exchange and correlation. In general the self-energy is nonlocal, energy-dependent, and has a nonzero imaginary part, whose inverse is proportional to the lifetime of the excited state. For real systems $`\mathrm{\Sigma }`$ cannot be calculated exactly and must be approximated by a suitable functional expression. In the $`GW`$ approximation $`\mathrm{\Sigma }`$ is given by

$$\mathrm{\Sigma }(𝐫,𝐫^{};i\tau )=iG(𝐫,𝐫^{};i\tau )W(𝐫,𝐫^{};i\tau ),$$
(2)
where $`G`$ is the one-particle Green function and $`W`$ the dynamically screened Coulomb interaction. All operators are here written in real space and imaginary time. This representation has the advantage that the self-energy is a simple product, which is exploited in the $`GW`$ space-time method  that we have used for our calculations. It avoids the multidimensional convolutions in reciprocal space and on the frequency axis that must be evaluated in conventional implementations. The inclusion of dynamic screening in the self-energy describes the correlation hole around individual electrons due to the Coulomb interaction. In this way the $`GW`$ approximation goes beyond Hartree-Fock theory, which only describes exchange effects and ignores the correlation of electrons with different spin. Instead of simplified plasmon-pole models, which have been employed in almost all $`GW`$ calculations for surfaces so far, we use the random-phase approximation with the full frequency dependence for the screened Coulomb interaction. At the end of the calculation the self-energy is Fourier transformed and analytically continued to the real energy axis.

As usual, also in our calculations the Green function is obtained from the Kohn-Sham eigenfunctions, incorporating a large number of unoccupied states. The LDA wave functions form a reasonable starting point for the study of electronic band structures and are obtained from an equation closely resembling Eq. (1), with the local exchange-correlation potential, $`V_{\mathrm{xc}}`$, in the place of the self-energy. The quasiparticle energies are therefore calculated from first-order perturbation theory according to

$$ϵ_{n𝐤}^{\mathrm{qp}}=ϵ_{n𝐤}^{\mathrm{LDA}}+\psi _{n𝐤}^{\mathrm{LDA}}|\mathrm{\Sigma }(ϵ_{n𝐤}^{\mathrm{qp}})V_{\mathrm{xc}}|\psi _{n𝐤}^{\mathrm{LDA}},$$
(3)
where $`ϵ_{n𝐤}^{\mathrm{LDA}}`$ is the corresponding LDA eigenvalue associated with the wave function $`\psi _{n𝐤}^{\mathrm{LDA}}`$.

Before investigating the $`V_{\mathrm{As}}^+`$ system we first perform accurate convergence tests for the perfect surface, which can be represented with a smaller 1$`\times `$1 surface unit cell. Fig. 2 shows the quasiparticle band structure for the GaAs(110) surface. The dashed lines are obtained from DFT-LDA with a cutoff energy of 15 Ry, and the solid lines are the $`GW`$ quasiparticle energies. The projected $`GW`$ bulk band structure is indicated in grey. The ground-state density used for the DFT band-structure calculation was obtained using four special Monkhorst-Pack $`𝐤`$-points , which ensures the same Brioullin-zone sampling as a single $`𝐤`$-point for the larger 2$`\times `$2 unit cell. The self-energy operator was evaluated at the four high-symmetry $`𝐤`$-points ($`\overline{\mathrm{\Gamma }}`$,X̄,M̄,X̄’). The LDA surface bands are matched to the projected bulk bands by aligning the electrostatic potential in the central region of the surface slab with that of the bulk. The $`GW`$ approximation has only a small effect on the dispersion of the occupied surface band and does not change its relative distance to the valence-band edge at $`\overline{\mathrm{\Gamma }}`$. The $`GW`$ and LDA occupied surface bands are hence aligned at this point. From Fig. 2 we then observe an almost uniform upward shift of the $`GW`$ corrected unoccupied surface band by 0.8 eV, which is in close agreement with Zhu et al.  and 0.1–0.2 eV less than found by Pulci et al. . This opening of the gap makes for the typical improvement of $`GW`$ quasiparticle band structures over DFT-LDA for the unoccupied states. We also note that the shift in the surface band is similar to the shift we find for the conduction bands in the bulk, 0.7 eV, illustrating the similarity of the wave-function character between the surface states and the bulk valence and conduction bands. The filled surface state at and in the vicinity of the $`\overline{\mathrm{\Gamma }}`$-point appears as a surface resonance, i.e., hybridization with extended bulk states is noticeable, and the peak becomes broad. The band structure at this point is shown for the sole purpose of illustrating the LDA and $`GW`$ alignment. We repeated the calculations using different cutoff energies and found that the $`GW`$ shift of 0.8 eV remained for 13, 11, and 10 Ry cutoff. Also, for a four-layer slab we obtained a $`GW`$ correction of 0.8 eV, and at 10 Ry cutoff we investigated the sensitivity of the $`GW`$ corrected band structure to variations in the number of unoccupied bands. The self-energy is fully converged if 1049 unoccupied bands are included. The difference in the quasiparticle energies around the band gap is less than 0.05 eV when the number of unoccupied bands is reduced to 153. With 379 unoccupied bands the agreement is better than 0.02 eV, which suffices for our purpose. For the $`GW`$ calculation of the defect levels in the 2$`\times `$2 surface unit cell we hence use 1500 unoccupied bands, which correspond to 379 bands in the case of a 1$`\times `$1 cell.

## 3 Results and Discussion

### 3.1 Structural properties

Let us first recall the structure of the perfect GaAs(110) surface, which corresponds to the defect-free right-hand part of Fig. 1. This surface belongs to the C1h point group, which consists of a single mirror plane perpendicular to the \[1̄10\] direction. The relaxation of the surface preserves the point-group symmetry and consists chiefly of an inward movement of the Ga atom and an outward movement of the As atom. Hence the relaxation can be characterized mainly as a pure bond rotation, which results in a buckling of the surface . The Ga atoms rehybridize from an sp3 to an sp2 bonding situation to form a locally planar structure. The empty pz-like orbital perpendicular to this plane forms the unoccupied surface band. The As atom maintains its sp3 hybridization and binds to three Ga atoms in a pyramidal arrangement with a nonbonding electron pair in the fourth direction pointing away from the surface. The filled surface band is composed from the As lone electron pairs.

We now turn the discussion to the As vacancy. The removal of the As atom leaves a dangling bond on each of the three Ga atoms surrounding the vacancy. As mentioned earlier, there is conflicting evidence for  and against  a breaking of the mirror symmetry due to the relaxation of the positively charged anion vacancy, which requires further careful studies. In this work we choose the second scenario and perform a relaxation of $`V_{\mathrm{As}}^+`$ with the constraint that the C1h symmetry is preserved. The calculated equilibrium geometry shows a downward relaxation of the two Ga atoms in the first layer (GaI) and an upward movement of the second-layer Ga atom (GaII), which forms two new weak bonds with the GaI atoms. Thus the coordination of GaII is increased to five. In Fig. 1 the GaI and GaII atoms are indicated by arrows. We find the bond length between GaI and GaII to be 2.89 Å for $`V_{\mathrm{As}}^+`$, which is slightly longer than the value of 2.78 Å reported in Ref. . When going from $`V_{\mathrm{As}}^+`$ to $`V_{\mathrm{As}}^{}`$, the GaI–GaII bond length decreases, indicating the bonding character of the 1a′′ defect level.

### 3.2 Electronic properties

The arsenic vacancy gives rise to three electronic states, 1a, 1a′′, and 2a, where a denotes states that are even with respect to the mirror plane and a′′ denotes a state that is odd. The 1a state is located several eV below the valence-band maximum and is thus always filled . The 1a′′ state is located in the Kohn-Sham band gap, and depending on the location of the Fermi level, it is either empty or filled with one or two electrons. The 1a′′ state has a nodal plane coinciding with the mirror plane but has bonding character between GaI and GaII as mentioned above. The 2a state is found close to the conduction-band minimum (CBM) in the case of $`V_{\mathrm{As}}^+`$ and clearly above the CBM for $`V_{\mathrm{As}}^0`$ and $`V_{\mathrm{As}}^{}`$. Since the Kohn-Sham approach underestimates the band gap, it is plausible that the energies of the 1a′′ and 2a vacancy levels are incorrectly given by DFT-LDA. We will focus on the 1a′′ level for $`V_{\mathrm{As}}^+`$. This state is mainly located at the GaI–GaII bonds and thus has a character different from any other in either the surface or the bulk, where there are no Ga–Ga bonds present. Therefore, one cannot a priori predict the quasiparticle correction from the shift of the normal surface or bulk bands; it has to be calculated separately. Our $`GW`$ calculations for the shift of the defect level are done for a four-layer 2$`\times `$2 unit cell, using the convergence parameters that we found satisfactory for the clean surface. The defect–defect interaction gives rise to a rather large dispersion and requires a careful treatment in order to extract the most accurate value for the defect level. For this reason we fit the calculated DFT-LDA defect band to a simple tight-binding (TB) model. Since the 1a′′ state is odd with respect to the mirror plane, one can, for the purpose of TB, regard it as an orbital with p symmetry that forms $`\pi `$-type bonds in the  direction and exhibits $`\sigma `$-bonding along the \[1̄10\] direction. Within our supercell approach the defect sites form a rectangular lattice with lattice parameters $`a_x`$ and $`a_y`$, where $`a_x`$ is the length of the supercell along \[1̄10\] and $`a_y`$ the length along . We found that we could fit the dispersion of the DFT-LDA (and also the $`GW`$) defect band by

$`ϵ(𝐤)`$ $`=`$ $`ϵ_\mathrm{d}+2V_{1\sigma }\mathrm{cos}(k_xa_x)+2V_{1\pi }\mathrm{cos}(k_ya_y)+V_2\mathrm{cos}(k_xa_x)\mathrm{cos}(k_ya_y)`$ (4)
$`+2V_{3\sigma }\mathrm{cos}(2k_xa_x)+2V_{3\pi }\mathrm{cos}(2k_ya_y),`$
where the fitting parameters $`ϵ_\mathrm{d}`$ and $`V_{n\eta }`$ have the meaning of the energy of a single defect and the hopping integrals, respectively. In order to properly reproduce the Kohn-Sham dispersion we included interactions up to third-nearest neighbours ($`V_{3\sigma }`$ and $`V_{3\pi }`$). The correlation between the DFT-LDA results and the TB fit turned out to be 0.9999. At the special $`𝐤`$-point $`𝐤_\mathrm{s}=\frac{2\pi }{4}(a_x^1,a_y^1,0)`$ the contribution from the first and second neighbours vanishes and $`ϵ(𝐤_\mathrm{s})=ϵ_\mathrm{d}+2V_{3\sigma }\mathrm{cos}(2k_xa_x)+2V_{3\pi }\mathrm{cos}(2k_ya_y)`$. As the contribution from the third neighbours is very small, 0.06 eV, we feel satisfied to directly take the DFT-LDA calculated value at $`𝐤_\mathrm{s}`$ as the defect level. Furthermore, the TB fit to the $`GW`$ dispersion gives a similar estimate of $`V_{3\sigma }`$ and $`V_{3\pi }`$ as in DFT-LDA, so when we calculate the quasiparticle correction to the defect level the errors largely cancel. The results for $`V_{\mathrm{As}}^+`$ are shown in Fig. 3, where the DFT-LDA results are marked with dashed lines and the $`GW`$ results with solid lines. The $`GW`$ and the DFT-LDA results are aligned at $`𝐤_\mathrm{s}`$ using the occupied surface band derived from the As electron lone pairs similarly as was done for the perfect surface. The As atoms contributing to this band are all situated in the defect-free row of surface As atoms along \[1̄10\]. In Fig. 3 this state appears in the projected bulk bands (grey shaded) at $`0.8`$ eV. From our calculation we find the quasiparticle correction to the 1a′′ state to be 0.59 eV. However, the four-layer slab is slightly too thin to allow an accurate alignment of the Kohn-Sham band structure to the projected bulk bands, so for this purpose we use a six-layer 4$`\times `$2 unit cell, for which we also expect the agreement between the actual defect level and the value at $`𝐤_\mathrm{s}`$ to be even better than in the case of the 2$`\times `$2 cell. At the DFT-LDA level the defect state is found to be 0.06 eV above the valence-band maximum and is indicated by a dashed horizontal line in Fig. 3. The $`GW`$ correction adjusts this upward to 0.65 eV (solid horizontal line). The calculated values for the 2a state are also shown in the figure.

So far no direct photoemission measurement for this defect level has been reported in the literature. Hence we compare our results to a measurement by Aloni et al. , who used atomically resolved surface photovoltage imaging with STM. They measured the tip-induced band bending by scanning along the  direction of the surface and found a pinning of the band bending at 0.53 eV, at the location of a single defect. When the tip bias was changed, the band bending remained the same at the defect site until the tip-induced band bending in the defect-free region exceeded 0.53 eV. At further negative tip-sample bias the signature of the defect disappeared, and the band bending was the same at the defect site as in the defect-free regions, from which one can conclude that at this point the tip-induced band bending had pushed the defect state clearly below the Fermi level, which changes the defect into the neutral charge state. From the knowledge of the bulk Fermi level the authors concluded that the defect level is located at 0.62$`\pm `$0.03 eV above the valence-band maximum for a flat-band situation. Our result of 0.65 eV turns out to be remarkably close to the experimental value, although it is not entirely clear to which extent the latter also includes energy contributions from atomic relaxation processes. We estimate that these are small, however, because our DFT-LDA total-energy calculations for the $`V_{\mathrm{As}}^+`$ and $`V_{\mathrm{As}}^0`$ geometries, both with one electron occupying the defect level, indicate a maximum energy gain of only 0.16 eV for a complete relaxation. In any case, both the experiment and our $`GW`$ calculation agree that the defect level is closer to mid-gap than to the valence-band maximum.

## 4 Conclusions

We have found the $`GW`$ approximation to be a useful tool for investigating the electronic structure of point defects on semiconductor surfaces. The methodology and the possible difficulties are described in this paper. As an example we have studied the arsenic vacancy on GaAs(110) in its positive charge state. While the LDA underestimates the fundamental band gap and places the unoccupied 1a′′ defect state just 0.06 eV above the valence-band maximum, the $`GW`$ approximation opens the gap and shifts the defect level upward to 0.65 eV. This theoretical result is in good agreement with a recently reported experimental value of 0.62 eV that was deduced from atomically resolved surface photovoltage imaging with STM.

## Acknowledgements

This work was funded in part by the EU through the NANOPHASE Research Training Network (Contract No. HPRN-CT-2000-00167). We thank Jörg Neugebauer and Günther Schwarz for helpful discussions.