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# Anomalous Chiral Luttinger Liquid Behavior of Diluted Fractionally Charged Quasiparticles

## Abstract

Fractionally charged quasiparticles in edge states, are expected to condense to a chiral Luttinger liquid (CLL). We studied their condensation by measuring the conductance and shot noise due to an artificial backscatterer embedded in their path. At sufficiently low temperatures backscattering events were found to be strongly correlated, producing a highly non-linear current-voltage characteristic and a non-classical shot noise - both are expected in a CLL. When, however, the impinging beam of quasiparticles was made dilute, either artificially via an additional weak backscatterer or by increasing the temperature, the resultant outgoing noise was classical, indicating the scattering of independent quasiparticles. Here, we study in some detail this surprising crossover from correlated particle behavior to an independent behavior, as a function of beam dilution and temperature.

When electrons, confined to two dimensions, are subjected to an extremely strong magnetic field, their orbits quantize and Landau levels are formed. Electrons that occupy only a fraction $`\nu =l/m`$ (called filling factor, with $`m`$ odd and $`l`$ integer) of the first Landau level form the so-called Laughlin quasiparticles. Being independent each quasiparticle carries a charge $`e/m`$ . The main characteristics of that regime are the zeros of the longitudinal conductance and the exact plateaus of the transverse conductance $`g=\nu e2/h`$, with $`e`$ the electron charge and $`h`$ Plank’s constant. This is the well-known fractional quantum Hall effect (FQHE)  . The current, carried by the quasiparticles, flows in narrow, one-dimensional like, strips along the edges of the sample in quantized edge states . Wen predicted  that being confined to the edge the fractionally charged quasiparticles are expected to form a non-Fermi liquid (FL) system, a chiral Luttinger liquid (CLL). The validity of the CLL model can be tested, for example, by studying the effect of a backscattering potential on the conductance and on the shot noise. Such potential induces charge density wave in the 1D channel, leading to correlation among the scattering events - not like in a FL where the events are independent. Typically, even the weakest backscattering potential is expected to quench the longitudinal conductance at zero temperature with a non-linear I-V characteristic that is highly temperature sensitive . The resultant shot noise, in turn, is predicted to be non-classical (non-Poissonian), with a voltage (or current) dependent scattered charge .

What had been already known? In the weak backscattering regime, at sufficiently high temperature (greater than the characteristic backscattering energy), correlation among scattering events is weak with a classical-like shot noise. Noise is proportional to the reflected current and the quasiparticle charge  , as was demonstrated for filling factor $`\nu =1/3`$ and $`\nu =2/5`$ by deducing a quasiparticle charge $`e/3`$ and $`e/5`$, respectively . In the strong backscattering regime  only electrons, or bunched quasiparticles, are allowed to tunnel through opaque barriers . Contrary to that well established behavior, a most recent experiment proved that highly dilute quasiparticles (quasiparticles arrive one by one) traverses an opaque barrier without bunching, namely, the scattered charge is nearly $`e/3`$  . This unexpected result cannot be presently explained by theory. This unexpected behavior led us to concentrate on the transport of $`e/3`$ quasiparticles in very dilute beams (10 $``$ 20 $`\%`$) or in the fully occupied regime, and at a wide range of electron temperature ($`20120mK`$). While finding an excellent agreement with the CLL prediction for fully occupied beams at low temperature - low energy regime, we observed a clear transition toward an independent particle behavior of highly dilute beams. We conclude that beam dilution plays a qualitative similar role to that of temperature, a regime where theory is still lacking .

Measurements were conducted at bulk conductance $`g_Q=e^2/3h`$ plateau (B $``$ 13.1T). Two QPCs were formed in a two-dimensional electron gas (2DEG), embedded in a GaAs-AlGaAs heterojunction, as seen in Fig. 1a. QPC1 was used to dilute the quasiparticle beam and QPC2 to serve as the backscattering potential. A many-terminal-configuration was employed in order to prevent multiple scatterings between the two QPCs and keep the input and output conductance constant, $`e^2/3h`$ \- independent of the transmission of each QPC . The differential conductance was measured with AC excitation of 1.5$`\mu `$V at 3Hz superimposed on DC bias. The spectral density S of the shot noise was measured as a function of DC current at a center frequency of 1.4MHz and bandwidth of 30kHz (determined by a LC resonant circuit; see Refs. 12-13 for more details). Voltage fluctuations in terminal A were amplified by a low noise cryogenic amplifier followed by a spectrum analyzer, which monitored the average square of the amplified fluctuations.

The temperature $`T`$ of the electrons was determined by measuring the equilibrium noise, $`S=4k_BTg`$, with $`g`$ the sample conductance. Shot noise was determined by subtracting the DC current independent noise from the total noise signal.

Figures 1c and 1d show typical differential conductance of a single QPC (say QPC1) as a function of the applied voltage $`V_{DS}`$ at electron temperatures $`T`$=23mK and $`T`$=120mK, respectively, for different backscattering potential strengths (determined by the gate voltage of the QPC). At the lower temperature, even a relatively weak backscattering potential (with a saturated reflection $`r0.3`$ or transmission $`t=g/g_Q0.7`$), reflects almost fully the current at zero applied voltage. The differential conductance was compared with Fendley’s et al. prediction  in Fig. 1b, which poses a universal dependence on the applied voltage normalized by the so-called impurity strength, $`t_B`$, at zero temperature. An excellent fit with experiment is seen at the low energy regime for $`t_B`$ in the range $`1040\mu `$ eV (with $`k_BTt_B`$), as theory requires). At high bias the differential conductance is expected to exceed $`g_Q=e^2/3h`$ , however we have never observed it in the experiments. This can be justified if we note that in that range short-range, non-universal, physics is dominant, making the agreement poor. When the temperature increased to 120mK (Fig. 1d), the non-linearity weakened significantly - resembling a FL behavior.

While independent particle scattering is stochastic, with a classical-like shot noise, correlated particles scattering leads to non-universal shot noise that depends on the type of the correlation. We recall the expression of shot noise for independent scattering events at finite temperatures  :

$$S=2qV_{DS}g_Qt(1t)\left[\mathrm{coth}\left(\frac{qV_{DS}}{2k_BT}\right)\frac{2k_BT}{qV_{DS}}\right]$$
(1)
with $`q`$ the partitioned charge. We plot in Fig. 2a the differential conductance (in the inset) and shot noise both measured at different temperatures with a relatively weak backscattering potential (saturated $`t0.8`$). At the lowest temperature, 23mK, the differential conductance dipped near $`V_{DS}=0`$ and the shot noise deviated considerably from the independent particle behavior. The noise is seen to increase fast with increasing current - indicative of a high effective charge, while later it saturates - indicative of a smaller effective charge. The expected noise of independently scattered charges (Eq. 1) with $`q=e/3`$ was plotted for comparison. As the temperature increased the measured nonlinearity weakened and the measured shot noise at 120mK agreed with the classical prediction. Such, high temperature, charge determination had been extensively employed before in order to determine the charge of the quasiparticles .

To stress further the fact that scattering events of quasiparticles at the lowest temperature are correlated we plotted in Fig. 2b the conductance and shot noise for a stronger backscatterer (saturated $`t0.6`$). Remarkably, the noise saturated or even changed the sign of the slope with increasing bias to above 70$`\mu `$V. In other words, adding high-energy quasiparticles to the beam lowered the noise of the low-energy quasiparticles. Since the backscattering strength is independent of bias (not shown here), stochastic partitioning could never explain such noise behavior. This is a clear and direct observation of the interaction among electrons in a CLL.

One can naively ask whether an artificial decrease of the average occupation of the incoming states might weaken the correlation among scattering events, hence rendering the scattered quasiparticles independent - much like a temperature increase.

This can be tested via employing the diluting technique first presented in Ref. 16 (shown in Fig. 1A). The relatively open QPC1 backscatters dilute quasiparticles with an average occupation of each state determined by it transmission toward QPC2, $`t_10.10.2`$. This beam is already noisy, hence, the noise $`S_{tot}`$ at terminal A is calculated via the superposition principle , $`S_{total}=t_2^2S_1+S_2`$, with $`S_1(S_2)`$ the noise of QPC1(2). The noise $`S_2`$ \- the own contribution of QPC2 - indicates whether partitioning events at QPC2 are correlated or independent. We find $`S_2`$ by measuring $`S_{tot}`$, $`S_1`$, and $`t_2`$ as function of voltage, and use:

$$S_2(V_{DS})=S_{tot}(V_{DS})_{V=0}^{V_{DS}}t_2^2(V)\frac{dS_1(V)}{dV}𝑑V$$
(2)
with the integral accounting for the dependence of $`t_2`$ on $`V_{DS}`$. Two examples of the noise produced by a dilute beam, with average occupation $`t_10.2`$, are shown in Fig. 3. One for the dilute beam impinged on a relatively open QPC2 ($`t_20.8`$) and one when QPC2 is rather pinched ($`t_20.4`$). The first striking behavior (insets of Fig. 3) is the apparent linearity, namely, the weak dependence of $`t_2`$ on the voltage, in contrast with the behavior seen in Fig. 1c. Moreover, the resultant noise $`S_2`$ (Figs. 3a and 3b) is classical even at the lowest temperature. Yet, contrary to the results of Comforti et al. , who observed quasiparticles tunnelling through opaque barriers, here, at a significantly lower temperature, dilute quasiparticles tend to bunch at strong backscatters.

With a classical behavior of noise $`S_2`$ at low temperatures (Fig. 3), one can determine an effective scattered charge across a wide temperature range. The expected $`S_2`$ at zero temperature, due to partitioning of charges $`q_2`$ can be written as:

$$S_2=2q_2It_1t_2(1\stackrel{~}{t}_2)$$
(3)
with $`I`$ the injected DC current at terminal S, $`\stackrel{~}{t}_2=t_2[(e/3)/q_2]`$ is the transmission of the particle flux (rather than particle current), each particle with charge $`q_2`$ . Generalizing Eq. 2 to finite temperatures allowed to extract an effective charge as function of transmission $`t_2`$ at different temperatures. Apparently, the temperature plays a significant role in the determination of the effective charge $`q_2`$ (Fig. 4), while the dependence on small occupations is weak (similar results for 0.1 and 0.2 occupations). The charge seemed to increase monotonically as $`t_2`$ decreased, however, as the temperature increased the effective charge was always smaller. This clearly shows that quasiparticle tunnelling through opaque barriers  is due to the weaker correlation among quasiparticles resulting from higher temperatures.

Note that recently Kane and Fisher predicted  that at zero temperature and for an infinitesimal occupation of the impinging quasiparticles only electrons will tunnel even if the QPC is highly transparent. We didn’t observe such an effect yet, however, recall that our temperature and occupation are finite and might not fall in the calculated range of parameters. We studied here correlation among fractionally charged quasiparticles that scattered off an artificial impurity in the FQHE regime ($`\nu =1/3`$). Adding a new parameter, the occupation of the impinging quasiparticles, enabled the differentiation between independent particle-like behavior and condensation of the scattered quasiparticles to a highly correlated phase, a Chiral Luttinger Liquid. Moreover, we find a strong similarity between diluting the quasiparticle beam and increasing the temperature - both reduce the particle-particle interaction, rendering the quasiparticles independent. Hence, dilution can be employed as a powerful tool to affect interaction while keeping the ground state of the system at zero temperature.

Acknowledgements We wish to thank Yang Ji for his help during experiment. The work was partly supported by the Israeli Academy of Science, the German-Israel Foundation(GIF) and the German Israeli Project Cooperation(DIP).


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# Quantum Computing and Error Correction

## 1 Introduction

Quantum error correction (QEC) is one of the basic components of quantum information theory. It arises from the union of quantum mechanics and classical information theory, and leads to some powerful and surprising possibilities in the quantum context. For example, we may use a quantum error correcting code to allow us to store a general, unknown state of a two-state system in a set of five two-state systems (eg two-level atoms), in such a way that if any unknown change (arbitrarily large and including the case of relaxation) should occur in the state of any one atom, then it is still possible to recover the originally stored state precisely: the seemingly large perturbation had no effect at all on the stored information.

QEC is by now sufficiently well established that it has chapters devoted to it in text books, for example . Nevertheless, an introduction to the ideas is still useful for people new to the subject, so much of the discussion here will be devoted to this. I will then discuss recent research in section 7.

QEC may be considered to consist of two separate parts. The first part is the theory of quantum error correcting codes, syndromes and quantum error operators. This is essentially a collection of physical insights and mathematical ideas which follow directly from the principles of quantum mechanics and are uncontroversial. The second part is the physics of noise, which must include the theory of how an open quantum system interacts with its environment. The success of QEC methods in practice will depend on our having the correct understanding of noise in open quantum systems. There is still some controversy over which methods can be correctly applied when we are considering large-scale systems such as a ‘classical’ environment, but the success of QEC is found not to depend on special pleading in this area. Nevertheless, it is necessary to be careful to examine what assumptions are required, so the presentation here will focus on this, particularly in sections 4 and 6.

## 2 Background

The first quantum error correcting codes were discovered independently by Shor  and Steane . Shor proved that 9 qubits could be used to protect a single qubit against general errors, while Steane described a general code construction whose simplest example does the same job using 7 qubits (see section 5.1). A general theory of quantum error correction dates from subsequent papers of Calderbank and Shor  and Steane  in which general code constructions, existence proofs, and correction methods were given. Knill and Laflamme  and Bennett et. al.  provided a more general theoretical framework, describing requirements for quantum error correcting codes, and measures of the fidelity of corrected states.

The important concept of the stabilizer (section 5.1) is due to Gottesman  and independently Calderbank et. al. ; this yielded many useful insights into the subject, and permitted many new codes to be discovered . Stabilizer methods will probably make a valuable contribution to other areas in quantum information physics. The idea of recursively encoding and encoding again was explored by several authors , this uses more quantum resources in a hierarchical way, to permit communication over arbitrarily long times or distances. Van Enk et. al.  have discussed quantum communication over noisy channels using a realistic model of trapped atoms and high-quality optical cavities, and recursive techniques for systems in which two-way classical communication is possible were described by Briegel et al. .

Quantum error correction is discussed in reviews of quantum information theory, see for example .

## 3 Three bit code

We will begin by analysing in detail the workings of the most simple quantum error correcting code. Exactly what is meant by a quantum error correcting code will become apparent.

Suppose a source A wishes transmit quantum information via a noisy communication channel to a receiver B. Obviously the channel must be noisy in practice since no channel is perfectly noise-free. However, in order to do better than merely sending quantum bits down the channel, we must know something about the noise. For this introductory section, the following properties will be assumed: the noise acts on each qubit independently, and for a given qubit has an effect chosen at random between leaving the qubit’s state unchanged (probability $`1p`$) and applying a Pauli $`\sigma _x`$ operator (probability $`p<1/2`$). This is a very artificial type of noise, but once we can correct it, we will find that our correction can also offer useful results for much more realistic types of noise.

The simplest quantum error correction method is summarised in fig. 1. We adopt the convention of calling the source Alice and the receiver Bob. The state of any qubit which Alice wishes to transmit can be written without loss of generality $`a|0+b|1`$. Alice prepares two further qubits in the state $`|0`$, so the initial state of all three is $`a|000+b|100`$. Alice now operates a controlled-not gate from the first qubit to the second, producing $`a|000+b|110`$, followed by a controlled-not gate from the first qubit to the third, producing $`a|000+b|111`$. Finally, Alice sends all three qubits down the channel.

The states $`|000`$ and $`|111`$ are called quantum codewords. Only codewords, or superpositions of them, are sent by Alice.

Bob receives the three qubits, but they have been acted on by the noise in the channel. Their state is one of the following:

$`\begin{array}{cc}\text{state}\hfill & \text{probability}\hfill \\ a|000+b|111\hfill & (1p)^3\hfill \\ a|100+b|011\hfill & p(1p)^2\hfill \\ a|010+b|101\hfill & p(1p)^2\hfill \\ a|001+b|110\hfill & p(1p)^2\hfill \\ a|110+b|001\hfill & p^2(1p)\hfill \\ a|101+b|010\hfill & p^2(1p)\hfill \\ a|011+b|100\hfill & p^2(1p)\hfill \\ a|111+b|000\hfill & p^3\hfill \end{array}`$ (10)
Bob now introduces two more qubits of his own, prepared in the state $`|00`$. This extra pair of qubits, referred to as an ancilla, is not strictly necessary, but makes error correction easier to understand and becomes necessary when fault-tolerant methods are needed. Bob uses the ancilla to gather information about the noise. He first carries out controlled-nots from the first and second received qubits to the first ancilla qubit, then from the first and third received qubits to the second ancilla bit. The total state of all five qubits is now

$`\begin{array}{cc}\text{state}& \text{probability}\\ (a|000+b|111)|00& (1p)^3\\ (a|100+b|011)|11& p(1p)^2\\ (a|010+b|101)|10& p(1p)^2\\ (a|001+b|110)|01& p(1p)^2\\ (a|110+b|001)|01& p^2(1p)\\ (a|101+b|010)|10& p^2(1p)\\ (a|011+b|100)|11& p^2(1p)\\ (a|111+b|000)|00& p^3\end{array}`$ (20)
Bob measures the two ancilla bits in the basis $`\{|0,|1\}`$. This gives him two classical bits of information. This information is called the error syndrome, since it helps to diagnose the errors in the received qubits. Bob’s next action is as follows:

measured syndrome  action    00 do nothing  01 apply $`\sigma _x`$ to third qubit  10 apply $`\sigma _x`$ to second qubit  11 apply $`\sigma _x`$ to first qubit
Suppose for example that Bob’s measurements give $`10`$ (i.e. the ancilla state is projected onto $`|10`$). Examining eq. (20), we see that the state of the received qubits must be either $`a|010+b|101`$ (probability $`p(1p)^2`$) or $`a|101+b|010`$ (probability $`p^2(1p)`$). Since the former is more likely, Bob corrects the state by applying a Pauli $`\sigma _x`$ operator to the second qubit. He thus obtains either $`a|000+b|111`$ (most likely) or $`a|111+b|000`$. Finally, to extract the qubit which Alice sent, Bob applies controlled-not from the first qubit to the second and third, obtaining either $`(a|0+b|1)|00`$ or $`(a|1+b|0)|00`$. Therefore Bob has either the exact qubit sent by Alice, or Alice’s qubit operated on by $`\sigma _x`$. Bob does not know which he has, but the important point is that the method has a probability of success greater than $`1p`$. The correction is designed to succeed whenever either no or just one qubit is corrupted by the channel, which are the most likely possibilities. The failure probability is the probability that at least two qubits are corrupted by the channel, which is $`3p^2(1p)+p^3=3p^22p^3`$, i.e. less than $`p`$ (as long as $`p<1/2`$).

To summarise, Alice communicates a single general qubit by expressing its state as a joint state of three qubits, which are then sent to Bob. Bob first applies error correction, then extracts a single qubit state. The probability that he fails to obtain Alice’s original state is $`O(p^2)`$, whereas it would have been $`O(p)`$ if no error correction method had been used. We will see later that with more qubits the same basic ideas lead to much more powerful noise suppression, but it is worth noting that we already have quite an impressive result: by using just three times as many qubits, we reduce the error probability by a factor $`1/3p`$, i.e. a factor $`30`$ for $`p=0.01`$, $`300`$ for $`p=0.001`$, and so on.

3.1 Phase errors

The channel we just considered was rather artificial. However, it is closely related to a more realistic type of channel: one which generates random rotations of the qubits about the $`z`$ axis. Such a rotation is given by the operator

$$P(ϵ\varphi )=(\begin{array}{cc}e^{iϵ\varphi }& 0\\ 0& e^{iϵ\varphi }\end{array})\mathrm{cos}(ϵ\varphi )I+i\mathrm{sin}(ϵ\varphi )\sigma _z$$
(21)
where $`I`$ is the identity, $`ϵ`$ is a fixed quantity indicating the typical size of the rotations, and $`0<\varphi <2\pi `$ is a random angle. We may understand such an error as a combination of no error ($`I`$) and a phase flip error ($`\sigma _z`$). We can deal with this situation by using exactly the same quantum error correcting code as before, only now at either end of the channel we apply to each qubit the Hadamard rotation

$$H\frac{1}{\sqrt{2}}\left(\begin{array}{cc}1& 1\\ 1& 1\end{array}\right)$$

The combined effect of phase error and these Hadamard rotations is

$$HPH=\mathrm{cos}(ϵ\varphi )I+i\mathrm{sin}(ϵ\varphi )\sigma _x$$
(22)
which is easy to derive using $`HH=I`$ and $`H\sigma _zH=\sigma _x`$.

We now have a situation just like that considered in the previous section, only instead of a $`\sigma _x`$ ‘bit flip’ being applied randomly with probability $`p`$ to each qubit, every qubit certainly experiences an error which is a combination of the identity and $`\sigma _x`$. When we put this type of error through the analysis of the correction network shown in figure 1, modeling the measurements on the ancilla qubits as standard Von-Neumann projective measurements, the outcome is exactly as before, with the quantity $`p`$ equal to the average weight of the terms in the quantum state which have single bit-flip errors (before correction). This average is over the random variable $`\varphi `$, thus $`p=\mathrm{sin}^2ϵ\varphi (2\pi ϵ)^2/3`$ for $`ϵ1`$, where we have considered the worst case, in which the states being transmitted are taken to orthogonal states by the action of $`\sigma _z`$. A complete calculation of the 3-qubit system, with the random rotations and the syndrome measurement described, confirms that the fidelity of the final corrected state is $`f=13p^2`$ for small $`p`$, in agreement with the results of the previous section.

3.2 Projective errors

It is a familiar feature of quantum mechanics that a set of particles where each is in an equal superposition of two states $`(|0+\mathrm{exp}(i\varphi )|1)/\sqrt{2}`$, with the relative phase $`\varphi `$ of the two terms random, is indistinguishable from a statistical mixture, i.e. a set of particles where each is either in the state $`|0`$ or in $`|1`$, randomly. This follows immediately from the fact that these two cases have the same density matrix. With this in mind, it should not be surprising that another type of error which the three-bit code can correct is an error consisting of a projection of the qubit onto the $`|0,|1`$ basis. To be specific, imagine the channel acts as follows: for each qubit passing through, either no change occurs (probability $`12p`$) or a projection onto the $`|0,|1`$ basis occurs (probability $`2p`$). The projection $`|00|=(I+\sigma _z)/2`$ and $`|11|=(I\sigma _z)/2`$. Such errors are identical to phase errors (equation(21)), except for the absence of the factor $`i`$ before the $`\sigma _z`$ term. However, this factor does not affect the argument, and once again the analysis in equation (20) applies (once we have used the Hadamard ‘trick’ to convert phase errors to bit-flip errors) in the limit of small $`p`$. Note that we define $`p`$ in terms of the effect of the noise on the state: it is not the probability that a projection occurs, but the probability that a $`\sigma _z`$ error is produced in the state of any single qubit when quantum codewords are sent down the channel.

Another way of modeling projective errors is to consider that the projected qubit is first coupled to some other system, and then we ignore the state of the other system. Let such another system have, among its possible states, two states $`|\alpha _e`$ and $`|\beta _e`$ which are close to one another, $`\alpha |\beta =1ϵ`$. The error consists in the following coupling between qubit and extra system:

$$\left(a|0+b|1\right)|\alpha _ea|0|\alpha _e+b|1|\beta _e$$
(23)
this is an entanglement between the qubit and the extra system. A useful insight is to express the entangled state in the following way:

$$a|0|\alpha +b|1|\beta \frac{1}{\sqrt{2}}\left[\left(a|0+b|1\right)|+_e+\left(a|0b|1\right)|_e\right]$$
(24)
where $`|\pm _e=(|\alpha _e\pm |\beta _e)/\sqrt{2}`$. Hence the error on the qubit is seen to be a combination of identity and $`\sigma _z`$, and is correctable as before. The probability that the $`\sigma _z`$ error is produced is calculated by finding the weights of the different possibilities in equation (20) after the tracing over the extra system. We thus obtain $`p=(1\mathrm{Re}(\alpha |\beta ))^2/2=ϵ^2/2`$.

## 4 Most general possible error, digitization of noise

The most general possible error that a qubit can undergo is a general combination of the ones we have listed, that is, general rotations in the two-dimensional Hilbert space, combined with a possible projection onto any axis. In what follows we will model a projection by using the method just outlined, in which the qubit is entangled with another system, and the error consists in the fact that the entangling process can not be undone, because the other system is not under our control. In QEC it has become standard practice to refer to coupling to ‘the environment’ in this way. It might seem that this depends on modeling the environment as if it is a quantum system with unitary evolution, but in fact the technique is only a mathematical convenience for dealing with projections. If one is uncomfortable with writing down quantum states of the environment, then one should return to the language of projection, and the conclusions concerning the efficacy of QEC will remain unchanged.

With these considerations in mind, we now come to one of the basic insights of QEC: a completely arbitrary change in a general state $`|\varphi `$ of a qubit can be written

$$|\varphi |\psi _0_e\underset{i=\{I,x,y,z\}}{}\left(\sigma _i|\varphi \right)|\psi _i_e$$
(25)
where we have written $`I=\sigma _I`$ and the second system with states $`|\psi _i_e`$ (typically called ‘states of the environment’) is introduced simply to allow us to write using the language of kets a general change in the density matrix of the qubit. This density matrix of the qubit is the reduced density matrix of the pair of systems, after tracing over the second system. We can thus reproduce arbitrary changes in the density matrix of the qubit as long as we allow the states $`|\psi _i_e`$ to be unconstrained, that is, they are not necessarily either normalised or orthogonal.

Generalising this insight, we find that any transformation of the state of a set of qubits can be expressed

$$|\varphi |\psi _0_e\underset{i}{}\left(E_i|\varphi \right)|\psi _i_e$$
(26)
where each ‘error operator’ $`E_i`$ is a tensor product of Pauli operators acting on the qubits, $`|\varphi `$ is the initial state of the qubits, and $`|\psi _i_e`$ are states of a second system, not necessarily orthogonal or normalised.

We thus express general noise and/or decoherence in terms of Pauli operators $`\sigma _x`$, $`\sigma _y`$, $`\sigma _z`$ acting on the qubits. These will be written $`X\sigma _x`$, $`Z\sigma _z`$, $`Yi\sigma _y=XZ`$. The remarkable fact embodied by (26) is that arbitrary changes, which form a continuous set, can be ‘digitized’ by expressing them as a weighted sum of discrete errors. This arises from the fact that the Pauli matrices with the identity form a complete set.

To write tensor products of Pauli matrices acting on $`n`$ qubits, we introduce the notation $`X_uZ_v`$ where $`u`$ and $`v`$ are $`n`$-bit binary vectors. The non-zero coordinates of $`u`$ and $`v`$ indicate where $`X`$ and $`Z`$ operators appear in the product. For example,

$$XIZYXX_{10011}Z_{00110}.$$
(27)
The weight of an error operator is the number of terms in the tensor product which are not the identity, this is 4 in the example just given.

Error correction is a process which takes a state such as $`E_i|\varphi `$ to $`|\varphi `$. Correction of $`X`$ errors takes $`X_uZ_v|\varphi `$ to $`Z_v|\varphi `$; correction of $`Z`$ errors takes $`X_uZ_v|\varphi `$ to $`X_v|\varphi `$. Putting all this together, we discover the highly significant fact that to correct the most general possible noise (eq. (26)), it is sufficient to correct just $`X`$ and $`Z`$ errors. See eq. (28) and following for a proof. It may look like we are only correcting unitary ‘bit flip’ and ‘phase flip’ rotations, but this is a false impression: actually we will correct everything, including non-unitary relaxation processes!

## 5 Correction of general errors

A general quantum error correcting code will be an orthornormal set of $`n`$-qubit states (quantum codewords) which allow correction of all members of a set $`S=\{E_i\}`$ of correctable errors. We are usually interested in the case where the correctable errors include all errors (including $`X`$, $`Y`$ or $`Z`$ and combinations thereof for different qubits) of weight up to some maximum $`w`$. Such a code is called a $`w`$-error correcting code. It can be shown that such a code allows perfect correction of any change in the $`n`$-qubit quantum state which affects at most $`w`$ qubits . The correction method is comparable to that shown in figure 1 for the simple 3-bit code, where first a syndrome is extracted, and then the state is corrected accordingly.

The main steps in the proof of this claim are as follows. Let $`|\varphi _L`$ be a state consisting of a general superposition of codewords of some QEC code. A general noise process (26) will then produce the state

$$\underset{i}{}\left(E_i|\varphi _L\right)|\psi _i_e$$
(28)
The syndrome extraction can be done most simply by attaching an $`nk`$ qubit ancilla $`a`$ to the system (this is not the only method, but is convenient), and storing in it the parity checks which are satisfied by the quantum codewords, using controlled-not and Hadamard operations. Another way of saying the same thing is that we store into the ancilla the eigenvalues of a set of simultaneously commuting operators (the stabilizer) acting on the noisy state. The quantum codewords themselves are all simultaneous eigenstates with eigenvalue 1 of all the operators in the stabilizer, so such a process does not have any effect on a general noise-free state. In the case of a noisy state, the effect is to couple system and environment with the ancilla as follows:

$$|0_a\underset{i}{}\left(E_i|\varphi _L\right)|\psi _i_e\underset{i}{}|s_i_a\left(E_i|\varphi _L\right)|\psi _i_e.$$
(29)
The $`s_i`$ are $`(nk)`$-bit binary strings, the syndromes. A projective measurement of the ancilla will collapse the sum to a single syndrome taken at random: $`|s_i_a\left(E_i|\varphi _L\right)|\psi _i_e`$, and will yield $`s_i`$ as the measurement result. To keep the argument clear, we have assumed that every $`E_i`$ will have a different syndrome. This assumption will be dropped in a moment. Since there is only one $`E_i`$ with the syndrome we have measured, we can deduce the operator $`E_i^1`$ which should now be applied to correct the error. The resulting state is $`|s_i_a|\varphi _L|\psi _i_e`$, and now we can ignore the state of environment and ancilla without affecting the system, since they are in a product state. The system is therefore “magically” disentangled from its environment, and perfectly restored to $`|\varphi _L`$!

This remarkable process can be understood as first forcing the general noisy state to ‘choose’ among a discrete set of errors, via a projective measurement, and then reversing the particular discrete error ‘chosen’ using the fact that the measurement result tells us which one it was. Alternatively, the correction can be accomplished by a unitary evolution consisting of controlled gates with ancilla as control, system as target, effectively transferring the noise (including entanglement with the environment) from system to ancilla.

In general the true situation is that more than one error operator has the same syndrome, just as in equation (20). If two error operators $`E_1`$, $`E_2`$ have the same syndrome $`s`$ for a given QEC code, then upon obtaining $`s`$ in the syndrome extraction we apply to the qubits the inverse of whichever of $`E_1`$ and $`E_2`$ was most likely to have been produced by the noise process. The other error operator is then an uncorrectable error. This will be considered further in section 6.

5.1 Example codes

The above abstract treatment is clarified by some specific examples. In section 3 we considered a simple example where either an $`X`$ error or a $`Z`$ error (on any single qubit) was correctable. The most important generalisation is to the case of a code which allows both an $`X`$ error and a $`Z`$ error to be corrected. We will then further generalise to the case where errors affecting more than one qubit are correctable.

We have already noted that $`HZH=X`$ and this means that if the set of states (quantum error correcting code) $`\{|u\}`$ are to be correctable for $`X`$ and $`Z`$ errors, it is sufficient and necessary that $`\{|u\}`$ and $`\{𝐇|u\}`$ both be correctable for $`X`$ errors, where $`𝐇=HHH\mathrm{}H`$ signifies the Hadamard rotation applied to all $`n`$ qubits. This was how the first general class of QEC codes was discovered . A general formalism in which such ideas can be handled succinctly has been developed by Gottesman  and Calderbank et al. . The simplest (though not the shortest) single-error correcting code is the 7-bit code having two codewords given by

$`|0_L`$ $`=`$ $`|0000000+|1010101+|0110011+|1100110`$
$`+|0001111+|1011010+|0111100+|1101001,`$
$`|1_L`$ $`=`$ $`X_{1111111}|0_L.`$ (30)
This code is constructed by combining two classical error correcting codes: the states occurring in $`|0_L`$ are all the members of a classical error correcting code $`C`$ which has minimum distance 4, and the states occurring in $`𝐇|0_L`$ are all the members of another classical error correcting code $`C^{}`$ (the dual of $`C`$) which has minimum distance 3 and which contains $`C`$. Furthermore, any superposition of $`|0_L`$ and $`|1_L`$ only involves members of $`C^{}`$, and this is also true for any superposition of $`𝐇|0_L`$ and $`𝐇|1_L`$. It is not my purpose to present this code construction fully, this may be found in the references given in the introductory sections above. The aim is to give enough information here to enable an understanding of the main themes to be gained.

I referred just now to the concept of ‘minimum distance’. For a set of binary words, the minimum distance is the minimum number of bits which must be flipped to convert one binary word in the set into another in the set. A classical error correcting code of distance $`d`$ can correct any set of bit flips as long as they affect no more than $`(d1)/2`$ bits. In the quantum case it can be shown that codes can be constructed which allow correction of any error operator $`E`$ of weight less than or equal to $`(d1)/2`$, where $`d`$ is now the minimum distance of the quantum code.

The code given by equation (30) has distance $`3`$ and is therefore a single-error-correcting quantum code. Since there are two orthogonal states in the code, only a single qubit of information can be stored in the 7 qubits employed. These parameters are summarised by the notation $`[[n,k,d]]=[[7,1,3]]`$. The code construction methods are now quite advanced. Infinite sets of codes of given distance are known, as well as a large set of quite powerful codes . Some parameters of known codes include, for example, $`[[5,1,3]]`$, $`[[8,3,3]]`$, $`[[21,6,5]]`$, $`[[23,1,7]]`$, $`[[127,29,15]]`$, $`[[127,43,13]]`$. The 5-bit $`[[5,1,3]]`$ code has the minimum number of bits needed to allow correction of a single general error.

## 6 Success probability

As I have remarked in the introduction, the properties of QEC codes, such as the set of correctable errors and the syndrome extraction, follow immediately from the basic principles of quantum mechanics. If a channel truly produces noise of the form (26) where all the error operators are in the correctable set for some code, then that code will certainly allow error-free communication down the channel. However, any realistic channel will produce not only correctable errors, but also uncorrectable ones. The essence of evaluating the success of QEC is to calculate the probability that the error correction will work, and this is identical to calculating the probability $`P_u`$ that the channel will produce an uncorrectable error. The fidelity of the final state of the system of qubits, after passing through the channel and having correction applied, will be $`1P_u`$. For the rather artificial channel considered in section 3, $`P_u=3p^22p^3`$, and for the more realistic case of random rotations through angles $`ϵ\varphi `$, considered in section 3.1, we obtained $`P_u3p^2=(2\pi ϵ)^4/3`$ in the limit of small $`ϵ`$.

More general types of noise can be modeled in a number of ways. As remarked before, by ‘noise’ we mean simply any unknown or unwanted change in the density matrix of our system. One approach to modeling it is to consider the Hamiltonian describing a coupling between the set of qubits and their environment. For example, if the qubits are two-level atoms, we might consider the effects of spontaneous emission of photons, adopting a master equation approach.

The statement (26) about digitization of noise is equivalent to the statement that any interaction between a system of qubits and its environment can be written in the form

$$H_I=\underset{i}{}E_iH_i^e$$
(31)
where the operators $`H_i^e`$ act on the environment. Under the action of this coupling, the density matrix of the system (after tracing over the environment) evolves from $`\rho _0`$ to $`_ia_iE_i\rho _0E_i^{}`$. QEC returns all terms of this sum having correctable $`E_i`$ to $`\rho _0`$. Therefore, the fidelity of the corrected state, compared to the noise-free state $`\rho _0`$, is determined by the sum of all coefficients $`a_i`$ associated with uncorrectable errors.

For a mathematically thorough analysis of this problem, see . The essential ideas are as follows. Noise is typically a continuous process affecting all qubits all the time. However, when we discuss QEC, we can always adopt the model that the syndrome is extracted by a projective measurement. Any statement such as ‘the probability that error $`E_i`$ occurs’ is just a short-hand for ‘the probability that the syndrome extraction projects the state onto one which differs from the noise-free state by error operator $`E_i`$’. We would like to calculate such probabilities.

To do so, it is useful to divide up (31) into a sum of terms having error operators of different weight:

$$H_I=\underset{\mathrm{wt}(E)=1}{}EH_E^e+\underset{\mathrm{wt}(E)=2}{}EH_E^e+\underset{\mathrm{wt}(E)=3}{}EH_E^e+\mathrm{}$$
(32)
There are $`3n`$ terms in the first sum, $`3^2n!/(2!(n2)!)`$ terms in the second, and so on. The strength of the system-environment coupling is expressed by coupling constants which appear in the $`H_E^e`$ operators. In the case that only the weight 1 terms are present, we say the environment acts independently on the qubits: it does not directly produce correlated errors across two or more qubits. This language has lead to some confusion, since clearly the environment is acting on all the qubits at once, and sometimes the term ‘spatially correlated’ is used to refer to any situation where one degree of freedom (such as a mode of the environment) can interact with all the qubits. Nevertheless, if the interaction only contains error operators of weight 1, then in the terminology of QEC we have a situation of independent or uncorrelated errors. The important point is that in this case, although errors of all weights will still appear in the density matrix of the noisy system, the size of the terms corresponding to errors of weight $`w`$ will scale as $`O(ϵ^{2w})`$, where $`ϵ`$ is a parameter giving the system-environment coupling strength.

As an example, consider dephasing produced by coupling between a set of qubits and a bath of oscillators:

$$H_I(t)=\mathrm{}\underset{q=1}{\overset{n}{}}\underset{k}{}\sigma _{z,q}\left(g_{kq}^{}e^{i\omega _{kq}t}a_{kq}+g_{kq}e^{i\omega _{kq}t}a_{kq}^{}\right)$$

where $`g_{kq}`$ are the coupling coefficients, $`a_{kq}`$ are the lowering operators for the modes. Each mode here couples to all the qubits, but the error operators $`\sigma _z`$ in the Hamiltonian are all of weight 1, and the resulting system density matrix will be of the form $`_ia_iE_i\rho _0E_i^{}`$ where for small times $`t`$,

$$a_iO\left(\left|\underset{q=1}{\overset{n}{}}\underset{k}{}g_{kq}\right|^{2\mathrm{wt}(E_i)}\right).$$

Since QEC restores all terms in the density matrix whose errors are of weight $`t=(d1)/2`$, the overall failure probability $`P_u`$ is the probability $`P(t+1)`$ for the noise to generate an error of weight $`t+1`$ or more. In the case of uncorrelated noise, this probability is approximately

$$P(t+1)\left(3^{t+1}(\begin{array}{c}n\\ t+1\end{array})ϵ^{t+1}\right)^2$$
(33)
when all the single-qubit error amplitudes can add coherently (i.e. the qubits share a common environment), or

$$P(t+1)3^{t+1}(\begin{array}{c}n\\ t+1\end{array})ϵ^{2(t+1)}$$
(34)
when the errors add incoherently (i.e. either separate environments, or a common environment with couplings of randomly changing phase). The significance of (33) and (34) is that they imply QEC works extremely well when $`t`$ is large and $`ϵ^2<t/3n`$. Since good codes exist, $`t`$ can in fact tend to infinity while $`t/n`$ and $`k/n`$ remain fixed. Therefore as long as the noise per qubit is below a threshold around $`t/3n`$, almost perfect recovery of the state is possible. The ratio $`t/n`$ constrains the rate $`k/n`$ of the codes which can be constructed.

As a numerical example, consider the $`[[127,29,15]]`$ code. Let us suppose we employ this code to store a general $`29`$-qubit state in a collection of 127 two-level atoms, and we envisage that the excited state of each atom is subject to spontaneous decay with a lifetime of 1 second. If the sequence of operations required for syndrome extraction can be completed in 1 millisecond, then the error probability per atom is of order $`p=10^3`$. The probability that an uncorrectable error occurs is approximately $`(3np)^8/8!10^8`$. Therefore we could repeatedly correct the state for $`10^5`$ s$`=1`$ day before the fidelity of the stored state falls to a half, despite the fact that during such a process every one of the atoms will have decayed on average about 50,000 times!

Such uncorrelated noise is a reasonable approximation in many physical situations, but we need to be careful about the degree of approximation, since we are concerned with very small terms of order $`ϵ^d`$. If we relax the approximation of completely uncorrelated noise, equations (33) and (34) remain approximately unchanged, if the coupling constants in (32) for errors of weight $`t`$ are themselves of order $`ϵ^t/t!`$ .

A very different case in which QEC is also highly successful is when a set of correlated errors, also called burst errors, dominate the system-environment coupling, but we can find a QEC whose stabilizer includes all these correlated errors. This is sometimes called ‘error avoiding’ rather than ‘error correction’ since by using such a code, we don’t even need to correct the logical state: it is already decoupled from the environment. The general lesson is that the more we know about the environment, and the more structure there exists in the system-environment coupling, the better able we are to find good codes.

The obvious approach to take in practice is a combined one, in which we first discover the correlated contributions to the noise in our system, and design a first layer of encoding accordingly, and then overlay a second layer optimized for minimum-distance coding. Such ideas have been studied in classical coding theory, where sometimes many layers of encoding are combined, including tricks such as not placing adjacent physical bits in the same logical block when the code is not designed for burst errors.

The process of encoding one bit in several, and then encoding each of those bits, and so on, is referred to as code concatenation. When used recursively, we obtain a powerful code whose behaviour is relatively simple to analyse. This is the structure which underlies the “threshold result”, which states that arbitrarily long quantum computations can be made reliable by introducing more and more layers of concatenation, conditioned only that the level of noise per time step and per elementary operation on the physical hardware is below a finite threshold. In other words, we don’t require a more and more precise and noiseless computer if we want to evolve longer and longer computations. However, we do need a bigger one.

## 7 Fault tolerant methods

There is ongoing research on constructing quantum error correcting codes, and understanding the bounds on their size. In particular, there are interesting cases of codes or correction methods which are not covered by the stabilizer formalism.

In another direction, we are interested in codes whose construction is thoroughly understood, but we wish to consider what happens when we take a further step towards a realistic model of a quantum computer. This further step is to allow not only the channel, but also all the quantum gate operations involved in the corrective process to be themselves noisy. It was far from obvious whether QEC could still succeed in such conditions, since if we ‘correct’ a set of qubits on the basis of a faulty syndrome, we will in fact introduce more errors.

Methods which can have a good probability of success even when all the operations involved are imperfect are called ‘fault tolerant’. Fault tolerance is possible through the use of simple ideas such as repetition, and also some more subtle ideas which allow us to construct networks of operations in which the routes by which errors can propagate around a set of qubits are restricted. The main themes were proposed by Shor  and helpfully summarised by Preskill . A significant collection of further ideas have been put forward by Gottesman , which allow fault tolerant methods to be found for a wide class of QEC codes, and the methods were further improved in .

It was shown in  that a quantum computer whose size was a factor 22 larger than the number of logical qubits required for its computations could be stabilized sufficiently to allow large computations once the error probability per elementary gate operation was of order $`10^5`$, and the error probability for every other qubit not participating in the gate was of order $`10^7`$ during the time of one gate. The analysis was based on a $`[[127,29,15]]`$ code. To calculate the overall failure probability it is necessary to track errors through networks of many hundreds of elementary gates, and it is only possible to do this analytically in an approximate way. I have now written a (classical) computer code to automate such error tracking calculations, and this has allowed the analytical approximate methods to be checked for the case of smaller codes such as $`[[23,1,7]]`$. This gives some confidence that the estimates in  are correct for the codes and networks considered there.

However, any such estimates involve assumptions not only about what codes and fault tolerant techniques are employed, but also about what degree of communication and of parallelism the physical hardware of the quantum computer allows. By communication we mean the ease with which one qubit can be coupled in a quantum gate with any other, not necessarily a neighbouring one. By parallelism we mean the degree to which operations can be carried out simultaneously on different sets of qubits. The case considered in  assumed that controlled multiple-not operations, in which a single control qubit is coupled to multiple target qubits, would be possible within each block of 127 qubits in a single time step, that operations in different blocks could be done in parallel, and that qubits in one block could be coupled to qubits in any one of several other blocks without introducing extra operations to cover communication problems. Unfortunately, it is not clear whether these assumptions are realistic.

High parallelism and ready communication tend to be mutually exclusive. At one extreme is the case of only nearest-neighbour interactions, i.e. limited communication, but any number of (logically mutually consistent) operations can be carried out in parallel. It was shown in  that in this case fault-tolerant methods can succeed, but no estimate of the noise threshold has yet been made. It is certainly not as high as the figures just quoted, which assumed much better communication. At the other extreme is the case of perfect communication, that is any qubit can communicate directly with any other, through a single shared degree of freedom such as a photon mode or the motion of ions in a single trap, but with no parallelism for gates involving more than one qubit. It is unlikely that this case can be stabilized sufficiently to allow large quantum computations.

Obviously the most robust physical system will be one which combines good parallelism with good communication, but the extreme case of full parallelism and direct communication between every pair of qubits is almost certainly not optimal because any process which allows such a high degree of inter-qubit coupling will have correspondingly high unwanted coupling to noisy degrees of freedom. I propose that the best construction for a quantum computer is a hierarchical one, as illustrated in figure 2. The most important role of the parallelism and communication inside the computer is to get the syndromes out as quickly as possible, so that qubits are not left accumulating noise for too long before they are corrected. The syndrome extraction operation, when carried out in a fault-tolerant manner, is itself hierarchical, because many two-bit logic gates are needed between qubits in each ancilla block, while coupling between one block and another is needed less frequently, and distant blocks need to communicate the least. The idea of the hierarchical quantum computer is that the physical hardware should reflect this logical state of affairs if an optimal robustness against noise is to be achieved.

Acknowledgements

I thank the organisers of the workshop. This work was supported by EPSRC and the European Community network QUBITS.


text:
# Remarkable site selectivity properties of the ARPES matrix element in Bi2Sr2CaCu2O8

## I Introduction

The photointensity observed in an angle-resolved photoemission (ARPES) experiment is the result of modulation of the spectral density of the initial state via the ARPES matrix element. This modulation can be quite substantial in the cuprates and depends in general strongly on $`𝐤_{}`$, polarization and energy of the incident photons as well as the energy and character of the initial state.bansil99 ; lindroos02 ; bansil02 ; asensio03 ; chuang03 ; feng02 ; kordyuk02 ; damascelli02 ; campuzano02  Chuang et al.chuang03 , for example, have recently exploited the large theoretically predicted differences in the ARPES cross sections of bonding and antibonding pieces of the Fermi surface (FS) by tuning the photon energy to adduce the doping dependence of the bilayer splitting in Bi2Sr2CaCu2O8 (Bi2212). Asensio et al.asensio03  find that apparently different looking Fermi surface maps obtained in Bi2212 over wide area in the $`(𝐤_x,𝐤_y)`$ plane at different photon energies largely reflect the effect of the ARPES matrix element. In other applications, such as a recent proposalvekhter02  to determine the spectral function of the boson mediating the Cooper pairs in the cuprates, it will be necessary to develop strategies for minimizing the effect of the ARPES matrix element in order to obtain robust physical results through ARPES spectra. It is clear that a good understanding of the nature of the ARPES matrix element is of considerable importance in continued development of ARPES as a probe of electronic structure of complex materials.

With this motivation, we examine in this article the nature of emissions from the bonding as well as the antibonding parts of the FS of Bi2212. In considering contributions to photointensity arising from different angular momentum channels and various atomic sites in the unit cell, we find that the ARPES matrix element possesses remarkable site selectivity properties in that the ARPES intensity throughout the $`(𝐤_x,𝐤_y)`$ plane in the 5-25 eV energy range is dominated by only the O $`pd`$ transitions. The contribution from Cu sites is quite small, even though the electronic states at the Fermi energy in Bi2212 contain substantial Cu character. In order to ascertain the origin of this effect, the dipole transition matrix element between the relevant initial and final states is analyzed in detail and the factors responsible for this behavior are identified.111The site selectivity effect discussed in this article was noted in Ref. lindroos02, . However, Ref. lindroos02,  considered only a single $`𝐤_{}`$-point, namely the $`M(\pi ,0)`$ symmetry point and did not attempt to elucidate the origin of this effect in terms of radial cross sections, etc. as done in this study. Our prediction that ARPES can preferentially sample Cu or O states suggests novel possibilities for exploiting energy dependent ARPES spectra to gain insight into character of initial states in complex materials.

The paper is ordered as follows. In Section II we briefly discuss the underlying formalism. Section III presents and analyzes the nature of the ARPES spectra. In Subsection IIIA, a typical ARPES spectrum for emission from the Fermi energy in Bi2212 is considered to orient the reader. Subsection IIIB continues with a discussion of site-resolved photointensities over the 5-25 eV photon energy range for $`𝐤_{}`$ values covering the entire $`(𝐤_x,𝐤_y)`$ plane. The origin of the site-selectivity effect is then delineated in Subsection IIIC. Finally, Section IV makes some concluding remarks, including possible application of site-selectivity property in gaining insight into interesting issues such as the Zhang-Rice mechanismzhang88 ; harada02  in the cuprates and the doping dependence of the Hubbard $`U`$ parameter via energy dependent ARPES measurementskusko02 .

## II Overview of Formalism

The methodology used in this study has been discussed previously in Ref. lindroos02, , to which we refer the reader for details; See also Refs. gofron94, ; lindroos95, ; bansil95, ; lindroos96, ; bansil99, ; sahrakorpi01, ; sahrakorpi02, . Some comment in this connection is nevertheless necessary in order to meaningfully describe the new results presented here. In particular, Ref. lindroos02,  shows that substantial insight into the nature of the ARPES photointensity222This bulk momentum matrix element of course does not take into account effects of surface termination, the finite lifetimes of the initial and final states, etc. resulting from excitation between specific bulk initial and final states in the solid, $`\stackrel{~}{\psi }_i`$ and $`\stackrel{~}{\psi }_f`$, can be obtained in terms of the behavior of the corresponding momentum matrix element, $`<\stackrel{~}{\psi }_f|𝐩|\stackrel{~}{\psi }_i>`$. We then expand the $`\stackrel{~}{\psi }`$ within the KKR band structure schememijnarends90 ; bansil99\_2  as

$$\stackrel{~}{\psi }(𝐫)=\underset{L,\beta }{}i^lC_L^\beta R_l^\beta (r)Y_L(\mathrm{\Omega }),$$
(1)
where $`L(l,m)`$ is a composite angular momentum index, $`Y_L(\mathrm{\Omega })`$ are real spherical harmonics and $`\beta `$ denotes different basis sites. $`C_L^\beta `$ are expansion coefficients and $`R_l^\beta (r)`$ is the radial part of the Bloch wave function on site $`\beta `$. The use of form (1) for the initial and final states yieldschen76 ; sahrakorpi01 ; lindroos02 ; sahrakorpi02

$$<\stackrel{~}{\psi }_f|𝐩|\stackrel{~}{\psi }_i>=\underset{\alpha ,\beta }{}\underset{L,L^{}}{}\widehat{𝐞}_\alpha i^{ll^{}1}C_{L^{}}^{\beta }{}_{}{}^{}C_L^\beta B_{l,l^{}}^\beta 𝒢_{L,L^{}}^\alpha .$$
(2)
Here $`\widehat{𝐞}_\alpha `$ denotes a unit vector along $`\alpha `$-direction and primed indices refer to the final state. $`𝒢_{L,L^{}}^\alpha `$ are the standard Gaunt coefficients. The detailed expression for $`B_{l,l^{}}^\beta `$ is given in Ref. lindroos02, . For present purposes, the important point to recognize is that

$$B_{l,l^{}}^\beta _0^{r_{MT}^\beta }R_l^{}^\beta (r)^{}rR_l^\beta (r)r^2𝑑r,$$
(3)
where the integral extends to the muffin-tin radius $`r_{MT}^\beta `$ of the atom $`\beta `$ in the basis. It is useful to decompose the momentum matrix element into contributions from various angular momentum channels and sites in the unit cell as follows:

$`M_\alpha <\stackrel{~}{\psi }_f|p_\alpha |\stackrel{~}{\psi }_i>`$ $`=`$ $`{\displaystyle \underset{\gamma }{}}M_\alpha ^\gamma `$ (4)
$`=`$ $`{\displaystyle \underset{\gamma }{}}{\displaystyle \underset{L,L^{}}{}}M_{\alpha ,L,L^{}}^\gamma ,`$ (5)
with

$$M_{\alpha ,L,L^{}}^\gamma =\underset{\delta }{}i^{ll^{}1}(C_L^{}^{\gamma ,\delta })^{}C_L^{\gamma ,\delta }B_{l,l^{}}^{\gamma ,\delta }𝒢_{L,L^{}}^\alpha .$$
(6)
Aside from the obvious notation in Eqs. 4-6, indices $`\gamma `$ and $`\delta `$ are together meant to encompass the summation of Eq. 2 over all basis sites $`\beta `$ in the unit cell. In the present case of tetragonal Bi2212, $`\gamma `$ takes on eight distinct values which include the Ca atom and seven pairs of symmetrically located atoms (Bi, OBi, Sr, OSr, Cu, OCu,x, OCu,y). $`\delta `$ in Eq. 6, on the other hand, takes only two values, which account for the two atoms placed symmetrically with respect to the Ca layer in the unit cell. In this sense, we may think of $`\gamma `$ as a “site” index and $`\delta `$ as a ”pairing” index. In this work we study particularly the matrix element $`M_{\alpha ,L,L^{}}^\gamma `$, which includes the contribution of pairs of sites $`\delta `$ related by mirror symmetry. We will see that its dependence on different sites and excitation channels $`LL^{}`$ is important for delineating the nature of photointensity in Bi2212.

Concerning relevant computational details, the crystal potential used is the same as that employed in our previous studies of Bi2212 on a body centered tetragonal lattice and involves 30 atoms per unit cell; See, e.g., Refs. bansil99,  and lindroos02, . For definiteness, incident light is assumed polarized along the -direction. The damping of final states is included via an imaginary part of the final state self-energy, $`\mathrm{\Sigma }_f^{\prime \prime }=2`$ eV. In order to understand the $`𝐤_{}`$ and energy dependencies of the dipole matrix element, calculations were carried out over the photon energy range of 5-25 eV for each of the 20 $`𝐤_{}`$-points considered in the $`(𝐤_x,𝐤_y)`$-plane. This set of $`𝐤_{}`$-points covers both the bonding and the antibonding parts of the bilayer split Fermi surface of Bi2212.

## III Results

### III.1 ARPES spectrum of Bi2212

For orientation, Fig. 1 shows a typical computed one-step ARPES spectrum for emission from the $`E_F`$ at 21 eV. The Umklapp and shadow featuresbansil02 ; asensio03  are not included in this simulation for simplicity. The imprints of the bilayer-split bonding (B) and antibonding (A) parts of the FS are seen clearly and are in remarkable accord with recent ARPES experimentsbogdanov01 ; kordyuk02 ; bansil02 ; asensio03 ; chuang03 . The bonding band gives rise to the $`X(Y)`$ centered hole sheet B. The antibonding band is responsible for the electron-like $`\mathrm{\Gamma }`$-centered sheet A with a very narrow neck around the $`M`$-pointlindroos02 . The associated intensity appears somewhat diffuse due in part to the presence of a van Hove singularity in the electronic spectrum close to $`M`$. Note that the polarization vector of the incident light (white arrow) breaks the symmetry between the irreducible regions $`\mathrm{\Gamma }YM`$ and $`\mathrm{\Gamma }MX`$ of the Brillouin zone. For this reason, we have characterized the $`𝐤`$-points on the A and B FS’s in these two regions by the indicated angle $`\beta `$, where $`\beta >0`$ refers to the upper half and $`\beta <0`$ to the lower half on the right hand side of the figure. The intensity from either the A or the B sheet is zero along the nodal line $`\mathrm{\Gamma }Y`$ $`(\beta =45^{})`$, but this is not the case for the symmetrically placed nodal line $`\mathrm{\Gamma }X`$ for $`\beta =45^{}`$. This is due to the fact that even though the momentum matrix elements $`M_x`$ and $`M_y`$ are non-zero in general they add (for the present polarization) destructively along $`\mathrm{\Gamma }Y`$ but constructively along the $`\mathrm{\Gamma }X`$ line.

As already noted, insight into the ARPES intensity can be obtained by considering the momentum matrix element $`<\stackrel{~}{\psi }_f|𝐩|\stackrel{~}{\psi }_i>`$ which connects the relevant initial and final states and the associated intensity

$$\stackrel{~}{I}=|𝐀<\stackrel{~}{\psi }_f|𝐩|\stackrel{~}{\psi }_i>|^2.$$
(7)
Fig. 2 shows intensity computed by using Eq. 7 for a series of $`𝐤_{}`$-points lying along the bonding and antibonding Fermi surface sheets characterized by the angle $`\beta `$ of Fig. 1. It is clear that the dipole matrix element varies strongly with photon energy and $`𝐤_{}`$. The main features in the intensity from both the bonding and antibonding bands are the two peaks at $`h\nu `$ around 11 eV and 18 eV.

### III.2 Contributions to photointensity from different sites

We next consider the extent to which Cu and O related initial state electrons are excited in the photoemission process. Fig. 3 gives site ($`\gamma `$) resolved contributions to the photointensities obtained by taking into account only the terms related to Cu or OCu-sites of the CuO2 planes, i.e. for $`\gamma `$ Cu or $`\gamma `$ OCu,x+OCu,y in Eq. 4, where the corresponding contributions from the two CuO2 planes are added together. Fig. 3(a) shows the Cu contribution from the bonding initial state as a function of $`𝐤_{}`$ and photon energy. The intensity is seen to be practically zero indicating that, for emission emerging from any part of the bonding FS, Cu sites essentially do not contribute to the photointensity. In sharp contrast, contribution from OCu-sites in Fig. 3(b) is substantial. In fact, the remaining sites in the crystal lattice (not shown) are found to give little contribution, which explains why the intensity pattern from OCu-sites in Fig. 3(b) is quite similar to the corresponding total intensity in Fig. 2(a). Much of the preceding commentary concerning the bonding FS is also seen to be valid for the antibonding FS by looking at Figs. 3(c), 3(d) and 2(b) and need not be repeated. The results of Fig. 3 thus substantially extend the observations made in Ref. lindroos02,  at a single $`𝐤_{}`$-value (i.e. $`M(\pi ,0)`$ point) to show that the ARPES matrix element is dominated by contribution from OCu-sites in the CuO2 planes over the entire FS at photon energies below 25 eV. We have carried out limited computations at higher energies and find that around $`h\nu =40`$ eV both Cu and OCu contribute roughly equally to the photointensity.

### III.3 Why copper electrons do not contribute?

Eqs. 2 and 6 make it clear that the value of the momentum matrix element depends on the magnitudes and phases of several component quantities, namely, the expansion coefficients $`C_L^{\gamma ,\delta }`$ of the initial and final states, the Gaunt coefficients $`𝒢_{L,L^{}}^\alpha `$, and the radial integral terms $`B_{l,l^{}}^{\gamma ,\delta }`$. Concerning the character of the initial states of interest here, note that the antibonding as well as the bonding initial states in the vicinity of the FS in Bi2212 primarily consist of electrons in the CuO2 bilayers, where the OCu,x, OCu,y and Cu atomic sites contain approximately 80-90% of the weight in the associated Bloch wave functionlindroos02 . The primary Cu orbital involved is $`d_{x^2y^2}`$, while the most relevant OCu orbitals are $`p_x`$ and $`p_y`$. The distribution of electrons between different sites and orbitals changes as a function of $`𝐤_{}`$, but in general the electrons at $`EE_F`$ are strongly concentrated in the vicinity of the CuO2 planes.

Since the initial states of interest are mainly Cu $`d`$ and OCu $`p`$ type, from various possible $`LL^{}`$ transition channels in Eq. 6, the dipole selection rule $`\mathrm{\Delta }l=\pm 1`$ limits the $`L^{}`$ for the final states to the Cu $`p`$ and $`f`$ states and OCu $`s`$ and $`d`$ states, respectively. A handle on the availability of appropriate final states (i.e. a substantial final state coefficient $`C_L^{}^{\gamma ,\delta }`$) is provided by the partial densities of states (PDOS’s) of the final states resolved into different $`l^{}`$-channels and sites, shown in panels (a)-(d) of Fig. 4. In the case of Cu, Figs. 4(a) and 4(b) show that PDOS is substantial only in the $`p`$ channel, the value in the $`f`$ channel being quite small, so that significant contribution to the matrix element is to be expected only from the $`dp`$ transitions. Similarly, Figs. 4(c) and 4(d) show that for the OCu-related final states, the $`d`$ PDOS is substantial so that the $`pd`$ transitions from OCu-sites will dominate. In short, the lack of Cu $`f`$-type and OCu $`s`$-type final states in effect “blocks” the Cu $`df`$ and OCu $`ps`$ channels in the allowed dipole transitions such that only Cu $`dp`$ and OCu $`pd`$ excitations remain to be of interest in further analysis.

We next consider the term $`B_{l,l^{}}^{\gamma ,\delta }`$ of Eq. 6 which is defined by the radial integral of Eq. 3. This term may be thought of as the radial cross section associated with site $`(\gamma ,\delta )`$ for the transition from $`l`$ to $`l^{}`$ orbital. In Fig. 4(e) these radial integrals are presented for the relevant Cu and OCu related transitions. All curves are seen to be smooth, slowly varying functions of energy, although absolute values vary greatly between different transitions. The Cu $`df`$ and OCu $`pd`$ excitation channels are the strongest, whereas the Cu $`dp`$ and OCu $`ps`$ integrals are smaller and will attenuate the related excitations. In view of the discussion of the preceding paragraph, weakness of the Cu $`dp`$ radial cross section is particularly important, since the Cu $`dp`$ channel is the only Cu transition channel that could have contributed substantially to the photointensity. It follows then that the OCu $`pd`$ is the main transition channel in the formation of the momentum matrix element for emission from the FS in Bi2212 at low photon energies.333P. Marksteiner et al., Phys. Rev. B 38, 5098 (1988), considered angle-integrated photointensities and found that the spectra are weighted in favor of Cu excitations at higher photon energies.

Insight into the relative magnitudes of the OCu $`pd`$ and Cu $`dp`$ related radial cross sections can be gained by considering the behavior of initial and final state radial wave functions as shown in panels (f) and (g) of Fig. 4. In the case of OCu $`pd`$ transition, initial and final states in Fig. 4(f) are both nodeless and thus the integral $`B_{l,l^{}}^{\gamma ,\delta }`$ does not change sign. By contrast, the wave function for the Cu $`p`$ final state in Fig. 4(g) (dot-dashed) possesses two nodes so that when it is combined with the nodeless Cu $`d`$ initial state radial wave function the integral oscillates in sign yielding a small value of the radial cross section for this transition. This mechanism where the nodes in the final state wave function play an important role is reminiscent of the arguments made in connection with the origin of the Cooper minimacooper62 ; yeh85 ; molodtsov00  observed in photoionization cross sections of atomic systems at higher photon energies.444According to J. J. Yeh and I. Lindau, Ref. yeh85, , the atomic photoionization cross section is approximately one third smaller for the Cu $`3d`$ than for the O $`2p`$ atomic levels at photon energies around 30 eV. Putting it all together, the discussion of this section shows that even though the initial states at the FS in Bi2212 possess considerable Cu $`d`$ character, these states contribute little to photointensity for $`h\nu 25`$ eV due to a combination of two effects: The $`d`$ to $`f`$ channel is suppressed due to the lack of available $`f`$-type final states, while the $`d`$ to $`p`$ channel possesses a weak radial cross section.555The destructive interference discussed in Ref. lindroos02,  between Cu terms of different CuO2-planes decreases the Cu-related intensity further. This destructive interference seems to be more prevalent for the Cu terms than for the OCu-terms.

## IV Summary and Conclusions

We consider the nature of ARPES spectra from Bi2212 for emission from the Fermi energy. Over the 5-25 eV photon energy range, the spectra are shown to display remarkable spatial selectivity properties in the sense that emissions are dominated by excitation from just the O-sites in the CuO2 planes, even though the initial state wave functions involved possess substantial Cu character. This selectivity applies to the bonding as well as the antibonding FS sheet and holds throughout the $`(𝐤_x,𝐤_y)`$ plane. Insight into the origin of this effect is obtained by considering the dipole matrix element for transitions between the relevant initial and final states and by decomposing this matrix element into contributions arising from individual sites in the unit cell in various angular momentum channels. Our analysis reveals that, of the two possible channels for exciting Cu $`d`$-electrons ($`df`$ and $`dp`$), the $`df`$ channel is suppressed by lack of available $`f`$-type final states, while the $`dp`$ channel is effectively blocked due to a small radial cross section (i.e. the term $`B_{l,l^{}}^{\gamma ,\delta }`$ in Eq. 6). Similarly, of the two possible channels for O $`p`$-electrons ($`ps`$ and $`pd`$), the $`ps`$ channel is suppressed since few $`s`$-type final states are available, leaving significant contribution to the spectrum from only the O $`pd`$ transitions. It turns out that the presence of nodes in the final state wave function tends to reduce the radial cross section, which is reminiscent of Cooper minimum type effect in photoionization cross section of atomic systems. Limited computations at higher photon energies show that the contribution from Cu sites increases at higher energies, and that by around 40 eV, the Cu and O states are excited roughly equally in the spectrum.

Our prediction that ARPES can preferentially sample Cu or O states by tuning the photon energy suggests novel possibilities for exploiting energy dependent ARPES spectra for probing initial state characters. An exciting example in the cuprates would be to test the Zhang-Rice mechanismzhang88 ; harada02  and potentially to deduce experimentally the value of the Hubbard $`U`$ parameter as a function of doping. Zhang and Rice noted that large $`U`$ greatly restricts double occupancy of Cu orbitals, so that the first holes doped at near half filling – equivalently, the states at the top (high energy part) of the lower Hubbard band – should have strong O character. Thus, even though ARPES cannot see the upper Hubbard band (and hence cannot measure $`U`$ directly), it should be possible to adduce $`U`$ by measuring the relative Cu/O character of states along the lower Hubbard band, and comparing this to predictions of appropriate model computations. A direct determination of the doping dependence of $`U`$ would be an important confirmation of recent results and predictionskusko02 .

###### Acknowledgements.

It is a pleasure to acknowledge important discussions with Bob Markiewicz. This work is supported by the US Department of Energy contract DE-AC03-76SF00098, and benefited from the allocation of supercomputer time at NERSC, Northeastern University’s Advanced Scientific Computation Center (ASCC) and the Institute of Advanced Computing (IAC), Tampere. One of us (S.S.) acknowledges Suomen Akatemia and Vilho, Yrjö ja Kalle Väisälän Rahasto for financial support.